Grand Master is running on host XXXXXX rank # 1 is running on host XXXXXX rank # 2 is running on host XXXXXX ****************************************************** * Firefly version 8.2.0, build number 10203 * * Compiled on Monday, 19-09-2016, 15:30:23 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2016 by Alex A. Granovsky, * * Firefly Project, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * Firefly Project homepage: * * http://classic.chem.msu.su/gran/firefly/index.html * * e-mail: * * gran@classic.chem.msu.su * *This program is not a free software and is provided * *exclusively to its registered users under the terms * * of Firefly package license agreement * * Unauthorized use of Firefly is strongly prohibited * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, * * US GAMESS VERSIONS 6 SEP 2001 AND 12 DEC 2003 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ****************************************************** Core i7 / Win32 Firefly version running under Windows NT Running on Intel CPU: Brand ID 0, Family 6, Model 42, Stepping 7 CPU Brand String : Intel(R) Core(TM) i5-2500 CPU @ 3.30GHz CPU Features : x87 FPU, CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, SSE4.2, AVX, HTT, MWAIT, EM64T Data cache size : L1 32 KB, L2 256 KB, L3 6144 KB max # of cores/package : 8 max # of threads/package : 16 max cache sharing level : 16 actual # of cores/package : 4 actual # of threads/package : 4 actual # of threads/core : 1 Operating System successfully passed SSE support test. Operating System supports AVX/FMA. PARALLEL VERSION (UNIFIED) RUNNING USING 3 PROCESSES (RANKS) EXECUTION OF FIREFLY BEGUN 10:38:21 25-JUL-2017 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=OPTIMIZE SCFTYP=RHF $END INPUT CARD> $CONTRL MAXIT=100 MULT=1 MPLEVL=2 $END INPUT CARD> $CONTRL NZVAR=57 $END INPUT CARD> $ZMAT DLC=.TRUE. AUTO=.TRUE. $END INPUT CARD> $SCF DAMP=.TRUE. $END INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END INPUT CARD> $SYSTEM TIMLIM=3000 MWORDS=250 $END INPUT CARD> $STATPT NSTEP=200 HSSEND=.TRUE. $END INPUT CARD> $FORCE NVIB=2 $END INPUT CARD> $DATA INPUT CARD>axial INPUT CARD>C1 INPUT CARD> C 6.0 -0.3292694703 -1.2618714667 0.9334609118 INPUT CARD> C 6.0 0.6245132121 -1.2567870298 -0.2633698575 INPUT CARD> C 6.0 0.4760916843 0.0000351677 -1.1324873169 INPUT CARD> C 6.0 0.6245291520 1.2567686131 -0.2632692842 INPUT CARD> C 6.0 -0.3292628275 1.2618049748 0.9335518438 INPUT CARD> C 6.0 -0.1528608535 -0.0000655366 1.7790212219 INPUT CARD> H 1.0 -0.1519682675 -2.1552189629 1.5446951924 INPUT CARD> H 1.0 -1.3687167781 -1.3268260483 0.5879675643 INPUT CARD> H 1.0 1.6561126746 -1.3064976603 0.1125239804 INPUT CARD> H 1.0 0.4723570891 -2.1539529567 -0.8774462338 INPUT CARD> H 1.0 1.2969442001 0.0000360810 -1.8636093805 INPUT CARD> C 6.0 -0.8311334094 0.0001105055 -1.9272433701 INPUT CARD> H 1.0 1.6561102923 1.3064028669 0.1126637808 INPUT CARD> H 1.0 0.4724101919 2.1539802566 -0.8772876266 INPUT CARD> H 1.0 -0.1519846903 2.1551186880 1.5448388388 INPUT CARD> H 1.0 -1.3687044452 1.3267899014 0.5880381181 INPUT CARD> H 1.0 0.8560760629 -0.0000894400 2.2148495339 INPUT CARD> H 1.0 -0.8580628813 -0.0000845594 2.6190997010 INPUT CARD> H 1.0 -0.8919028853 0.8854610518 -2.5689794143 INPUT CARD> H 1.0 -1.7112404802 0.0000012111 -1.2791522118 INPUT CARD> H 1.0 -0.8918031312 -0.8850644727 -2.5691694160 INPUT CARD> $END INPUT CARD> INPUT CARD> 250000000 WORDS OF MEMORY AVAILABLE This job is executing on 1 unique host(s) Minimum number of processes per host is: 3 Maximum number of processes per host is: 3 On master's host, detected 4 CPU core(s) in aggregate Creating thread pool to serve up to 128 threads. Activating Call64 option. Using 64-bit DGEMM by default. Loading P2P interface library... loaded successfully (version 2.4). Initializing global P2P interface... topology done. BASIS OPTIONS ------------- GBASIS=N311 IGAUSS= 6 POLAR=POPN311 NDFUNC= 1 NFFUNC= 0 DIFFSP= T NPFUNC= 1 DIFFS= F RUN TITLE --------- axial THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -0.6222291203 -2.3845914776 1.7639854721 C 6.0 1.1801589326 -2.3749832843 -0.4976969004 C 6.0 0.8996828939 0.0000664573 -2.1400908695 C 6.0 1.1801890546 2.3749484818 -0.4975068444 C 6.0 -0.6222165673 2.3844658261 1.7641573087 C 6.0 -0.2888651484 -0.0001238462 3.3618628808 H 1.0 -0.2871784053 -4.0727735803 2.9190508609 H 1.0 -2.5864998539 -2.5073378474 1.1110976672 H 1.0 3.1295993879 -2.4689227615 0.2126395055 H 1.0 0.8926255318 -4.0703811753 -1.6581330717 H 1.0 2.4508693382 0.0000681832 -3.5217113340 C 6.0 -1.5706145175 0.0002088251 -3.6419621466 H 1.0 3.1295948860 2.4687436280 0.2129036900 H 1.0 0.8927258816 4.0704327646 -1.6578333475 H 1.0 -0.2872094399 4.0725840882 2.9193223133 H 1.0 -2.5864765481 2.5072695397 1.1112309945 H 1.0 1.6177493014 -0.0001690171 4.1854590282 H 1.0 -1.6215038441 -0.0001597941 4.9493811302 H 1.0 -1.6854521837 1.6732788827 -4.8546675150 H 1.0 -3.2337758424 0.0000022886 -2.4172473531 H 1.0 -1.6852636758 -1.6725294568 -4.8550265661 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5304023 * 2.5513050 * 2.9471075 * 2 C 1.5304023 * 0.0000000 1.5352512 * 2.5135556 * 3 C 2.5513050 * 1.5352512 * 0.0000000 1.5352370 * 4 C 2.9471075 * 2.5135556 * 1.5352370 * 0.0000000 5 C 2.5236764 * 2.9471369 * 2.5513088 * 1.5304004 * 6 C 1.5291326 * 2.5209166 * 2.9786680 * 2.5208962 * 7 H 1.0968650 * 2.1631465 * 3.4938354 3.9386981 8 H 1.0972855 * 2.1685587 * 2.8502358 * 3.3723278 9 H 2.1488767 * 1.0990745 * 2.1562770 * 2.7884976 * 10 H 2.1720495 * 1.0977923 * 2.1690377 * 3.4689179 11 H 3.4728351 2.1430199 * 1.0992444 * 2.1430369 * 12 C 3.1667167 2.5430638 * 1.5298610 * 2.5430204 * 13 H 3.3483539 2.7884649 * 2.1562564 * 1.0990673 * 14 H 3.9483596 3.4689139 2.1690136 * 1.0977921 * 15 H 3.4757783 3.9387394 3.4938432 2.1631601 * 16 H 2.8108557 * 3.3723407 2.8502208 * 2.1685496 * 17 H 2.1538558 * 2.7882757 * 3.3688354 2.7882573 * 18 H 2.1709691 * 3.4764873 3.9817551 3.4764652 19 H 4.1466470 3.4935054 2.1723024 * 2.7845529 * 20 H 2.8978998 * 2.8402598 * 2.1922437 * 2.8402997 * 21 H 3.5674707 2.7846193 * 2.1722323 * 3.4934064 C C H H 1 C 2.5236764 * 1.5291326 * 1.0968650 * 1.0972855 * 2 C 2.9471369 * 2.5209166 * 2.1631465 * 2.1685587 * 3 C 2.5513088 * 2.9786680 * 3.4938354 2.8502358 * 4 C 1.5304004 * 2.5208962 * 3.9386981 3.3723278 5 C 0.0000000 1.5291348 * 3.4757707 2.8108546 * 6 C 1.5291348 * 0.0000000 2.1678551 * 2.1580565 * 7 H 3.4757707 2.1678551 * 0.0000000 1.7555738 * 8 H 2.8108546 * 2.1580565 * 1.7555738 * 0.0000000 9 H 3.3484296 2.7850248 * 2.4577630 * 3.0620341 10 H 3.9483808 3.4766288 2.5013102 * 2.4942192 * 11 H 3.4728549 3.9205475 4.2849751 3.8570119 12 C 3.1666854 3.7678178 4.1425919 2.8941393 * 13 H 2.1488491 * 2.7849566 * 4.1596500 4.0384882 14 H 2.1720488 * 3.4766153 4.9824740 4.2015157 15 H 1.0968631 * 2.1678702 * 4.3103377 3.8105090 16 H 1.0972883 * 2.1580690 * 3.8105151 2.6536160 * 17 H 2.1538639 * 1.0990450 * 2.4718098 * 3.0588688 18 H 2.1709598 * 1.0968326 * 2.5094858 * 2.4792152 * 19 H 3.5673413 4.4983830 5.1687094 3.8843120 20 H 2.8979424 * 3.4323420 3.8794868 2.3160158 * 21 H 4.1466319 4.4984465 4.3685844 3.2233699 H H H C 1 C 2.1488767 * 2.1720495 * 3.4728351 3.1667167 2 C 1.0990745 * 1.0977923 * 2.1430199 * 2.5430638 * 3 C 2.1562770 * 2.1690377 * 1.0992444 * 1.5298610 * 4 C 2.7884976 * 3.4689179 2.1430369 * 2.5430204 * 5 C 3.3484296 3.9483808 3.4728549 3.1666854 6 C 2.7850248 * 3.4766288 3.9205475 3.7678178 7 H 2.4577630 * 2.5013102 * 4.2849751 4.1425919 8 H 3.0620341 2.4942192 * 3.8570119 2.8941393 * 9 H 0.0000000 1.7605393 * 2.3960667 * 3.4719258 10 H 1.7605393 * 0.0000000 2.5084119 * 2.7278473 * 11 H 2.3960667 * 2.5084119 * 0.0000000 2.1290288 * 12 C 3.4719258 2.7278473 * 2.1290288 * 0.0000000 13 H 2.6129005 * 3.7888853 2.3960906 * 3.4718874 14 H 3.7889030 4.3079332 2.5084183 * 2.7277808 * 15 H 4.1597512 4.9825060 4.2850082 4.1425425 16 H 4.0385438 4.2015143 3.8570110 2.8940805 * 17 H 2.6012562 * 3.7879627 4.1022179 4.4725395 18 H 3.7829507 4.3168275 4.9738050 4.5464228 19 H 4.2997124 3.7363789 2.4642597 * 1.0951546 * 20 H 3.8707582 3.0933775 3.0644356 1.0929824 * 21 H 3.7230311 2.5165330 * 2.4641089 * 1.0951185 * H H H H 1 C 3.3483539 3.9483596 3.4757783 2.8108557 * 2 C 2.7884649 * 3.4689139 3.9387394 3.3723407 3 C 2.1562564 * 2.1690136 * 3.4938432 2.8502208 * 4 C 1.0990673 * 1.0977921 * 2.1631601 * 2.1685496 * 5 C 2.1488491 * 2.1720488 * 1.0968631 * 1.0972883 * 6 C 2.7849566 * 3.4766153 2.1678702 * 2.1580690 * 7 H 4.1596500 4.9824740 4.3103377 3.8105151 8 H 4.0384882 4.2015157 3.8105090 2.6536160 * 9 H 2.6129005 * 3.7889030 4.1597512 4.0385438 10 H 3.7888853 4.3079332 4.9825060 4.2015143 11 H 2.3960906 * 2.5084183 * 4.2850082 3.8570110 12 C 3.4718874 2.7277808 * 4.1425425 2.8940805 * 13 H 0.0000000 1.7605502 * 2.4577737 * 3.0620092 14 H 1.7605502 * 0.0000000 2.5013130 * 2.4942186 * 15 H 2.4577737 * 2.5013130 * 0.0000000 1.7555635 * 16 H 3.0620092 2.4942186 * 1.7555635 * 0.0000000 17 H 2.6011847 * 3.7879451 2.4718460 * 3.0588842 18 H 3.7828821 4.3168134 2.5094788 * 2.4792260 * 19 H 3.7230060 2.5164086 * 4.3684105 3.2231771 20 H 3.8707736 3.0934529 3.8795277 2.3160524 * 21 H 4.2996071 3.7362193 5.1686661 3.8842881 H H H H 1 C 2.1538558 * 2.1709691 * 4.1466470 2.8978998 * 2 C 2.7882757 * 3.4764873 3.4935054 2.8402598 * 3 C 3.3688354 3.9817551 2.1723024 * 2.1922437 * 4 C 2.7882573 * 3.4764652 2.7845529 * 2.8402997 * 5 C 2.1538639 * 2.1709598 * 3.5673413 2.8979424 * 6 C 1.0990450 * 1.0968326 * 4.4983830 3.4323420 7 H 2.4718098 * 2.5094858 * 5.1687094 3.8794868 8 H 3.0588688 2.4792152 * 3.8843120 2.3160158 * 9 H 2.6012562 * 3.7829507 4.2997124 3.8707582 10 H 3.7879627 4.3168275 3.7363789 3.0933775 11 H 4.1022179 4.9738050 2.4642597 * 3.0644356 12 C 4.4725395 4.5464228 1.0951546 * 1.0929824 * 13 H 2.6011847 * 3.7828821 3.7230060 3.8707736 14 H 3.7879451 4.3168134 2.5164086 * 3.0934529 15 H 2.4718460 * 2.5094788 * 4.3684105 3.8795277 16 H 3.0588842 2.4792260 * 3.2231771 2.3160524 * 17 H 0.0000000 1.7611617 * 5.1695889 4.3358001 18 H 1.7611617 * 0.0000000 5.2632215 3.9905238 19 H 5.1695889 5.2632215 0.0000000 1.7660712 * 20 H 4.3358001 3.9905238 1.7660712 * 0.0000000 21 H 5.1696325 5.2633131 1.7705255 * 1.7660587 * H 1 C 3.5674707 2 C 2.7846193 * 3 C 2.1722323 * 4 C 3.4934064 5 C 4.1466319 6 C 4.4984465 7 H 4.3685844 8 H 3.2233699 9 H 3.7230311 10 H 2.5165330 * 11 H 2.4641089 * 12 C 1.0951185 * 13 H 4.2996071 14 H 3.7362193 15 H 5.1686661 16 H 3.8842881 17 H 5.1696325 18 H 5.2633131 19 H 1.7705255 * 20 H 1.7660587 * 21 H 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 1 S 1 4563.240000 0.778202 ( 0.001967) 1 S 2 682.024000 1.448695 ( 0.015231) 1 S 3 154.973000 2.383089 ( 0.076127) 1 S 4 44.455300 3.200089 ( 0.260801) 1 S 5 13.029000 3.013004 ( 0.616462) 1 S 6 1.827730 0.247599 ( 0.221006) 2 L 7 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 2 L 8 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 2 L 9 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 3 L 10 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 4 L 11 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 5 L 12 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 6 D 13 0.626000 0.725128 ( 1.000000) C 7 S 14 4563.240000 0.778202 ( 0.001967) 7 S 15 682.024000 1.448695 ( 0.015231) 7 S 16 154.973000 2.383089 ( 0.076127) 7 S 17 44.455300 3.200089 ( 0.260801) 7 S 18 13.029000 3.013004 ( 0.616462) 7 S 19 1.827730 0.247599 ( 0.221006) 8 L 20 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 8 L 21 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 8 L 22 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 9 L 23 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 10 L 24 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 11 L 25 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 12 D 26 0.626000 0.725128 ( 1.000000) C 13 S 27 4563.240000 0.778202 ( 0.001967) 13 S 28 682.024000 1.448695 ( 0.015231) 13 S 29 154.973000 2.383089 ( 0.076127) 13 S 30 44.455300 3.200089 ( 0.260801) 13 S 31 13.029000 3.013004 ( 0.616462) 13 S 32 1.827730 0.247599 ( 0.221006) 14 L 33 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 14 L 34 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 14 L 35 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 15 L 36 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 16 L 37 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 17 L 38 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 18 D 39 0.626000 0.725128 ( 1.000000) C 19 S 40 4563.240000 0.778202 ( 0.001967) 19 S 41 682.024000 1.448695 ( 0.015231) 19 S 42 154.973000 2.383089 ( 0.076127) 19 S 43 44.455300 3.200089 ( 0.260801) 19 S 44 13.029000 3.013004 ( 0.616462) 19 S 45 1.827730 0.247599 ( 0.221006) 20 L 46 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 20 L 47 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 20 L 48 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 21 L 49 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 22 L 50 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 23 L 51 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 24 D 52 0.626000 0.725128 ( 1.000000) C 25 S 53 4563.240000 0.778202 ( 0.001967) 25 S 54 682.024000 1.448695 ( 0.015231) 25 S 55 154.973000 2.383089 ( 0.076127) 25 S 56 44.455300 3.200089 ( 0.260801) 25 S 57 13.029000 3.013004 ( 0.616462) 25 S 58 1.827730 0.247599 ( 0.221006) 26 L 59 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 26 L 60 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 26 L 61 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 27 L 62 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 28 L 63 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 29 L 64 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 30 D 65 0.626000 0.725128 ( 1.000000) C 31 S 66 4563.240000 0.778202 ( 0.001967) 31 S 67 682.024000 1.448695 ( 0.015231) 31 S 68 154.973000 2.383089 ( 0.076127) 31 S 69 44.455300 3.200089 ( 0.260801) 31 S 70 13.029000 3.013004 ( 0.616462) 31 S 71 1.827730 0.247599 ( 0.221006) 32 L 72 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 32 L 73 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 32 L 74 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 33 L 75 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 34 L 76 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 35 L 77 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 36 D 78 0.626000 0.725128 ( 1.000000) H 37 S 79 33.865000 0.255069 ( 0.025494) 37 S 80 5.094790 0.460109 ( 0.190373) 37 S 81 1.158790 0.678321 ( 0.852161) 38 S 82 0.325840 0.307371 ( 1.000000) 39 S 83 0.102741 0.129336 ( 1.000000) 40 P 84 0.750000 0.994871 ( 1.000000) H 41 S 85 33.865000 0.255069 ( 0.025494) 41 S 86 5.094790 0.460109 ( 0.190373) 41 S 87 1.158790 0.678321 ( 0.852161) 42 S 88 0.325840 0.307371 ( 1.000000) 43 S 89 0.102741 0.129336 ( 1.000000) 44 P 90 0.750000 0.994871 ( 1.000000) H 45 S 91 33.865000 0.255069 ( 0.025494) 45 S 92 5.094790 0.460109 ( 0.190373) 45 S 93 1.158790 0.678321 ( 0.852161) 46 S 94 0.325840 0.307371 ( 1.000000) 47 S 95 0.102741 0.129336 ( 1.000000) 48 P 96 0.750000 0.994871 ( 1.000000) H 49 S 97 33.865000 0.255069 ( 0.025494) 49 S 98 5.094790 0.460109 ( 0.190373) 49 S 99 1.158790 0.678321 ( 0.852161) 50 S 100 0.325840 0.307371 ( 1.000000) 51 S 101 0.102741 0.129336 ( 1.000000) 52 P 102 0.750000 0.994871 ( 1.000000) H 53 S 103 33.865000 0.255069 ( 0.025494) 53 S 104 5.094790 0.460109 ( 0.190373) 53 S 105 1.158790 0.678321 ( 0.852161) 54 S 106 0.325840 0.307371 ( 1.000000) 55 S 107 0.102741 0.129336 ( 1.000000) 56 P 108 0.750000 0.994871 ( 1.000000) C 57 S 109 4563.240000 0.778202 ( 0.001967) 57 S 110 682.024000 1.448695 ( 0.015231) 57 S 111 154.973000 2.383089 ( 0.076127) 57 S 112 44.455300 3.200089 ( 0.260801) 57 S 113 13.029000 3.013004 ( 0.616462) 57 S 114 1.827730 0.247599 ( 0.221006) 58 L 115 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 58 L 116 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 58 L 117 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 59 L 118 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 60 L 119 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 61 L 120 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 62 D 121 0.626000 0.725128 ( 1.000000) H 63 S 122 33.865000 0.255069 ( 0.025494) 63 S 123 5.094790 0.460109 ( 0.190373) 63 S 124 1.158790 0.678321 ( 0.852161) 64 S 125 0.325840 0.307371 ( 1.000000) 65 S 126 0.102741 0.129336 ( 1.000000) 66 P 127 0.750000 0.994871 ( 1.000000) H 67 S 128 33.865000 0.255069 ( 0.025494) 67 S 129 5.094790 0.460109 ( 0.190373) 67 S 130 1.158790 0.678321 ( 0.852161) 68 S 131 0.325840 0.307371 ( 1.000000) 69 S 132 0.102741 0.129336 ( 1.000000) 70 P 133 0.750000 0.994871 ( 1.000000) H 71 S 134 33.865000 0.255069 ( 0.025494) 71 S 135 5.094790 0.460109 ( 0.190373) 71 S 136 1.158790 0.678321 ( 0.852161) 72 S 137 0.325840 0.307371 ( 1.000000) 73 S 138 0.102741 0.129336 ( 1.000000) 74 P 139 0.750000 0.994871 ( 1.000000) H 75 S 140 33.865000 0.255069 ( 0.025494) 75 S 141 5.094790 0.460109 ( 0.190373) 75 S 142 1.158790 0.678321 ( 0.852161) 76 S 143 0.325840 0.307371 ( 1.000000) 77 S 144 0.102741 0.129336 ( 1.000000) 78 P 145 0.750000 0.994871 ( 1.000000) H 79 S 146 33.865000 0.255069 ( 0.025494) 79 S 147 5.094790 0.460109 ( 0.190373) 79 S 148 1.158790 0.678321 ( 0.852161) 80 S 149 0.325840 0.307371 ( 1.000000) 81 S 150 0.102741 0.129336 ( 1.000000) 82 P 151 0.750000 0.994871 ( 1.000000) H 83 S 152 33.865000 0.255069 ( 0.025494) 83 S 153 5.094790 0.460109 ( 0.190373) 83 S 154 1.158790 0.678321 ( 0.852161) 84 S 155 0.325840 0.307371 ( 1.000000) 85 S 156 0.102741 0.129336 ( 1.000000) 86 P 157 0.750000 0.994871 ( 1.000000) H 87 S 158 33.865000 0.255069 ( 0.025494) 87 S 159 5.094790 0.460109 ( 0.190373) 87 S 160 1.158790 0.678321 ( 0.852161) 88 S 161 0.325840 0.307371 ( 1.000000) 89 S 162 0.102741 0.129336 ( 1.000000) 90 P 163 0.750000 0.994871 ( 1.000000) H 91 S 164 33.865000 0.255069 ( 0.025494) 91 S 165 5.094790 0.460109 ( 0.190373) 91 S 166 1.158790 0.678321 ( 0.852161) 92 S 167 0.325840 0.307371 ( 1.000000) 93 S 168 0.102741 0.129336 ( 1.000000) 94 P 169 0.750000 0.994871 ( 1.000000) H 95 S 170 33.865000 0.255069 ( 0.025494) 95 S 171 5.094790 0.460109 ( 0.190373) 95 S 172 1.158790 0.678321 ( 0.852161) 96 S 173 0.325840 0.307371 ( 1.000000) 97 S 174 0.102741 0.129336 ( 1.000000) 98 P 175 0.750000 0.994871 ( 1.000000) TOTAL NUMBER OF SHELLS = 98 TOTAL NUMBER OF BASIS FUNCTIONS = 245 NUMBER OF ELECTRONS = 56 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 28 NUMBER OF OCCUPIED ORBITALS (BETA ) = 28 TOTAL NUMBER OF ATOMS = 21 THE NUCLEAR REPULSION ENERGY IS 333.2020541977 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 2 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 100 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 57 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= 0 FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY=250000000 TIMLIM= 180000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL CBASE = 00401000 FBASE = 5ED610C0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DAMPING IN EFFECT SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ----------------------- MP2 CONTROL INFORMATION ----------------------- NCORE = 7 CUTOFF = 1.00E-09 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F DIRECT = F PACKAO = T MNRECL = 20000 SPARSE = AUTO OSPT = NONE SCS(S) = 1.0000000000000000E+00 SCS(T) = 1.0000000000000000E+00 NUMBER OF CORE ORBITALS = 7 NUMBER OF OCC. -A- ORBITALS = 28 NUMBER OF OCC. -B- ORBITALS = 28 NUMBER OF MOLECULAR ORBITALS = 245 NUMBER OF BASIS FUNCTIONS = 245 WARNING: FORCING METHOD=1 GRDMET=2 FOR PARALLEL MP2 GRADIENT RUN ---------------------------------- ADVANCED MP2 PROPERTIES/GRADIENT PROGRAM CONTROL PARAMETERS ---------------------------------- CACHE = T ASYNC = T XASYNC = T ASYSNC = F FUSED = T DBLBF = T GLBLSN = F NBUFS = 2 GRDMET = 2 MXI = 21 MXPQ = 225 RSIZE1 = 32768 RSIZE2 = 32768 TOL1 = 1.0E-09 TOL2 = 1.0E-09 RANDOM = 3.3333333333333330000E-01 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 0 NUMBER OF AUTOGENERATED H-BONDS 0 NUMBER OF BONDS 21 NUMBER OF ANGLES KEPT 42 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 42 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 21 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 0 TOTAL NUMBER OF PRIMITIVES 126 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 1 6 3 1 1 7 4 1 1 8 5 1 2 3 6 1 2 9 7 1 2 10 8 1 3 4 9 1 3 11 10 1 3 12 11 1 4 5 12 1 4 13 13 1 4 14 14 1 5 6 15 1 5 15 16 1 5 16 17 1 6 17 18 1 6 18 19 1 12 19 20 1 12 20 21 1 12 21 22 2 1 2 3 23 2 1 2 9 24 2 1 2 10 25 2 1 6 5 26 2 1 6 17 27 2 1 6 18 28 2 2 1 6 29 2 2 1 7 30 2 2 1 8 31 2 2 3 4 32 2 2 3 11 33 2 2 3 12 34 2 3 2 9 35 2 3 2 10 36 2 3 4 5 37 2 3 4 13 38 2 3 4 14 39 2 3 12 19 40 2 3 12 20 41 2 3 12 21 42 2 4 3 11 43 2 4 3 12 44 2 4 5 6 45 2 4 5 15 46 2 4 5 16 47 2 5 4 13 48 2 5 4 14 49 2 5 6 17 50 2 5 6 18 51 2 6 1 7 52 2 6 1 8 53 2 6 5 15 54 2 6 5 16 55 2 7 1 8 56 2 9 2 10 57 2 11 3 12 58 2 13 4 14 59 2 15 5 16 60 2 17 6 18 61 2 19 12 20 62 2 19 12 21 63 2 20 12 21 64 3 1 2 3 4 65 3 1 2 3 12 66 3 1 6 5 4 67 3 1 6 5 16 68 3 2 1 6 5 69 3 2 1 6 17 70 3 2 3 4 5 71 3 2 3 4 13 72 3 2 3 12 20 73 3 2 3 12 21 74 3 3 2 1 6 75 3 3 2 1 8 76 3 3 4 5 6 77 3 3 4 5 16 78 3 4 3 2 9 79 3 4 3 12 19 80 3 4 3 12 20 81 3 4 5 6 17 82 3 5 4 3 12 83 3 5 6 1 8 84 3 6 1 2 9 85 3 6 5 4 13 86 3 7 1 2 9 87 3 7 1 2 10 88 3 7 1 6 17 89 3 7 1 6 18 90 3 8 1 2 10 91 3 8 1 6 18 92 3 9 2 3 11 93 3 10 2 3 11 94 3 10 2 3 12 95 3 11 3 4 13 96 3 11 3 4 14 97 3 11 3 12 19 98 3 11 3 12 21 99 3 12 3 4 14 100 3 13 4 5 15 101 3 14 4 5 15 102 3 14 4 5 16 103 3 15 5 6 17 104 3 15 5 6 18 105 3 16 5 6 18 106 4 1 2 3 11 107 4 1 6 5 15 108 4 2 1 6 18 109 4 2 3 4 14 110 4 2 3 12 19 111 4 3 2 1 7 112 4 3 4 5 15 113 4 4 3 2 10 114 4 4 3 12 21 115 4 4 5 6 18 116 4 5 4 3 11 117 4 5 6 1 7 118 4 6 1 2 10 119 4 6 5 4 14 120 4 8 1 2 9 121 4 8 1 6 17 122 4 9 2 3 12 123 4 11 3 12 20 124 4 12 3 4 13 125 4 13 4 5 16 126 4 16 5 6 17 INDEP./SYM. INTERNAL COORDINATES -------------------------------- CRD 1= 0.1409 ( 5) -0.1634 ( 8) -0.1476 ( 32) 0.4160 ( 33) 0.1231 ( 35) -0.1786 ( 39) 0.1908 ( 41) 0.1354 ( 42) -0.4629 ( 43) 0.2115 ( 65) 0.1507 ( 74) 0.1386 ( 76) 0.1479 ( 82) 0.1847 ( 94) 0.1483 ( 99) 0.1798 ( 122) 0.1225 ( 123) 0.1734 ( 124) CRD 2= 0.1196 ( 5) 0.1792 ( 10) 0.2357 ( 22) -0.1721 ( 23) -0.1275 ( 28) -0.2874 ( 31) 0.2527 ( 33) 0.2335 ( 36) -0.1105 ( 38) 0.2309 ( 40) 0.1534 ( 43) -0.1354 ( 44) -0.1741 ( 47) -0.2286 ( 57) -0.2377 ( 65) 0.2792 ( 82) -0.1185 ( 94) 0.1568 ( 99) -0.1013 ( 106) 0.1049 ( 116) 0.1042 ( 119) -0.1359 ( 122) 0.1599 ( 124) CRD 3= 0.2197 ( 5) 0.2204 ( 8) 0.5588 ( 10) 0.1325 ( 28) -0.1723 ( 30) -0.1074 ( 31) 0.1885 ( 39) 0.1877 ( 41) 0.1328 ( 44) -0.1733 ( 46) -0.1340 ( 51) -0.1335 ( 53) -0.1427 ( 61) -0.1723 ( 62) -0.1426 ( 63) 0.1393 ( 64) 0.1277 ( 66) -0.1279 ( 68) -0.1071 ( 69) -0.1393 ( 70) 0.1068 ( 81) CRD 4= -0.2619 ( 1) -0.2607 ( 11) -0.1239 ( 18) -0.1241 ( 24) 0.3919 ( 25) -0.1545 ( 26) -0.1154 ( 27) -0.2596 ( 28) -0.1112 ( 34) 0.1320 ( 35) -0.1107 ( 37) 0.1329 ( 38) -0.2587 ( 44) -0.1234 ( 48) -0.1545 ( 49) -0.1144 ( 50) 0.1263 ( 51) 0.1336 ( 52) 0.1265 ( 53) 0.1326 ( 54) 0.1321 ( 60) 0.1278 ( 64) -0.1267 ( 70) -0.1316 ( 71) 0.1008 ( 74) 0.1420 ( 75) -0.1018 ( 76) -0.1420 ( 77) 0.1333 ( 78) CRD 5= -0.1440 ( 1) -0.2957 ( 2) 0.1226 ( 5) -0.1190 ( 7) -0.1229 ( 8) 0.1462 ( 11) 0.1192 ( 13) 0.2962 ( 14) 0.2692 ( 22) -0.1927 ( 24) -0.1871 ( 27) -0.1704 ( 28) 0.1116 ( 29) -0.2696 ( 36) 0.1288 ( 39) -0.1292 ( 41) 0.1720 ( 44) -0.1115 ( 45) 0.1931 ( 48) 0.1879 ( 50) 0.1253 ( 64) -0.1235 ( 66) -0.1240 ( 68) -0.1091 ( 69) 0.1257 ( 70) -0.1085 ( 81) 0.1101 ( 106) 0.1096 ( 116) CRD 6= -0.3614 ( 1) -0.3481 ( 5) 0.3530 ( 8) 0.3591 ( 11) -0.1043 ( 27) 0.1875 ( 28) -0.1898 ( 29) -0.1310 ( 32) 0.1310 ( 42) -0.1872 ( 44) 0.1872 ( 45) 0.1038 ( 50) 0.1086 ( 72) 0.1217 ( 73) 0.1222 ( 79) 0.1088 ( 80) 0.1127 ( 110) 0.1127 ( 114) CRD 7= 0.1026 ( 1) 0.3462 ( 2) 0.1107 ( 3) 0.4234 ( 5) 0.1551 ( 7) 0.4177 ( 8) 0.1547 ( 13) 0.3460 ( 14) 0.1088 ( 15) 0.1475 ( 31) 0.1064 ( 34) 0.1049 ( 37) 0.1133 ( 51) 0.1124 ( 53) 0.1388 ( 84) -0.1353 ( 85) -0.1010 ( 125) CRD 8= 0.3637 ( 1) 0.1115 ( 2) -0.1987 ( 10) 0.3704 ( 11) 0.1114 ( 14) 0.1147 ( 18) -0.1020 ( 20) 0.1062 ( 22) -0.1715 ( 34) 0.1068 ( 36) -0.1742 ( 37) 0.1416 ( 39) -0.4483 ( 40) 0.1437 ( 41) 0.1030 ( 45) 0.1297 ( 61) 0.1286 ( 63) 0.1113 ( 66) 0.1105 ( 67) -0.1089 ( 68) -0.1080 ( 83) CRD 9= -0.3782 ( 2) 0.2545 ( 5) 0.2543 ( 8) -0.2831 ( 10) -0.3776 ( 14) -0.1208 ( 18) 0.1578 ( 25) 0.1789 ( 35) 0.1788 ( 38) -0.1433 ( 51) -0.1429 ( 53) -0.1107 ( 57) 0.1201 ( 111) -0.1212 ( 112) CRD 10= 0.1322 ( 2) -0.2000 ( 10) 0.1380 ( 14) 0.1015 ( 20) 0.1786 ( 23) -0.1481 ( 30) -0.1202 ( 34) -0.1289 ( 37) -0.3201 ( 39) 0.4425 ( 40) -0.3038 ( 41) -0.1462 ( 46) 0.1866 ( 47) 0.2476 ( 62) 0.1107 ( 64) 0.1456 ( 66) -0.1394 ( 68) -0.1050 ( 69) -0.1081 ( 70) 0.1056 ( 81) CRD 11= -0.1528 ( 1) 0.1440 ( 11) -0.2558 ( 26) -0.1058 ( 30) 0.1037 ( 34) -0.3130 ( 39) 0.3271 ( 41) 0.1130 ( 46) 0.2579 ( 49) 0.1593 ( 52) 0.1005 ( 53) -0.1650 ( 54) 0.1276 ( 61) -0.1288 ( 63) 0.1041 ( 65) 0.1082 ( 66) 0.1320 ( 67) 0.1160 ( 68) -0.2026 ( 74) -0.2017 ( 76) 0.1066 ( 82) 0.1356 ( 83) -0.1011 ( 84) -0.1035 ( 85) -0.1299 ( 118) -0.1305 ( 119) CRD 12= 0.2288 ( 1) -0.2158 ( 5) 0.2161 ( 8) -0.2270 ( 11) -0.1366 ( 19) 0.1368 ( 21) -0.1038 ( 28) 0.1217 ( 29) -0.1247 ( 34) -0.1300 ( 35) 0.1238 ( 37) 0.1304 ( 38) -0.3974 ( 39) 0.3956 ( 41) 0.1035 ( 44) -0.1202 ( 45) 0.1817 ( 61) -0.1804 ( 63) -0.1031 ( 67) -0.1033 ( 83) CRD 13= -0.3888 ( 2) 0.3889 ( 14) -0.1014 ( 22) 0.1103 ( 24) -0.1378 ( 26) -0.1803 ( 27) 0.1425 ( 28) 0.1124 ( 30) 0.1033 ( 36) -0.1415 ( 44) -0.1161 ( 46) -0.1129 ( 48) 0.1384 ( 49) 0.1816 ( 50) -0.1321 ( 51) -0.1913 ( 52) 0.1318 ( 53) 0.1951 ( 54) 0.1417 ( 89) 0.1426 ( 104) 0.1403 ( 108) 0.1401 ( 115) -0.1415 ( 121) -0.1431 ( 126) CRD 14= 0.3014 ( 1) -0.1217 ( 2) 0.1033 ( 6) 0.2221 ( 10) 0.2900 ( 11) 0.1021 ( 12) -0.1107 ( 14) 0.1571 ( 24) 0.1461 ( 25) 0.2069 ( 30) 0.1242 ( 31) 0.2515 ( 40) 0.2120 ( 46) 0.1550 ( 48) -0.1467 ( 52) -0.1509 ( 54) 0.1311 ( 57) -0.1248 ( 61) -0.1194 ( 63) 0.1255 ( 94) -0.1238 ( 99) -0.1048 ( 107) -0.1158 ( 109) 0.1146 ( 113) 0.1103 ( 117) CRD 15= -0.1367 ( 1) 0.1769 ( 5) -0.1855 ( 8) 0.1491 ( 11) -0.1985 ( 23) 0.1713 ( 26) -0.1594 ( 29) 0.1142 ( 30) 0.1635 ( 32) 0.1791 ( 34) -0.1786 ( 37) -0.2256 ( 39) 0.2316 ( 41) -0.1693 ( 42) 0.1602 ( 45) -0.1000 ( 46) 0.2069 ( 47) -0.1726 ( 49) 0.1540 ( 51) -0.1128 ( 52) -0.1499 ( 53) 0.1044 ( 54) -0.1010 ( 63) 0.1112 ( 69) 0.1386 ( 71) -0.1071 ( 72) -0.1413 ( 73) 0.1337 ( 78) -0.1468 ( 79) -0.1118 ( 80) 0.1059 ( 81) 0.1279 ( 84) 0.1224 ( 85) -0.1300 ( 110) -0.1337 ( 114) CRD 16= -0.1972 ( 6) 0.1955 ( 12) -0.1740 ( 24) -0.1085 ( 30) 0.1178 ( 32) -0.1906 ( 34) 0.2357 ( 35) 0.1901 ( 37) -0.2350 ( 38) -0.1169 ( 42) 0.1072 ( 46) 0.1730 ( 48) -0.1541 ( 51) 0.1275 ( 52) 0.1529 ( 53) -0.1275 ( 54) -0.1646 ( 72) -0.1677 ( 73) 0.1687 ( 75) 0.1689 ( 77) -0.1661 ( 79) -0.1630 ( 80) -0.1190 ( 84) -0.1172 ( 85) -0.1371 ( 93) -0.1031 ( 94) -0.1370 ( 96) -0.1050 ( 99) -0.1542 ( 110) 0.1631 ( 111) 0.1622 ( 112) -0.1527 ( 114) -0.1257 ( 118) -0.1249 ( 119) CRD 17= -0.1266 ( 3) 0.1034 ( 4) 0.1560 ( 6) -0.1056 ( 7) 0.2492 ( 9) 0.1561 ( 12) -0.1055 ( 13) -0.1264 ( 15) 0.1037 ( 16) -0.2366 ( 17) 0.2388 ( 18) -0.1589 ( 24) -0.2395 ( 29) 0.1531 ( 30) 0.1070 ( 35) 0.1077 ( 38) 0.1025 ( 40) -0.2399 ( 45) 0.1533 ( 46) -0.1597 ( 48) 0.1469 ( 51) 0.1472 ( 53) 0.1504 ( 67) 0.1305 ( 69) -0.1304 ( 81) -0.1506 ( 83) -0.1006 ( 87) 0.1012 ( 101) 0.1827 ( 107) 0.1256 ( 108) -0.1253 ( 115) -0.1826 ( 117) CRD 18= 0.1926 ( 3) -0.3689 ( 4) -0.1575 ( 6) 0.1589 ( 12) -0.1912 ( 15) 0.3676 ( 16) -0.1893 ( 26) 0.2484 ( 27) -0.1058 ( 30) 0.1063 ( 46) 0.1889 ( 49) -0.2488 ( 50) -0.1667 ( 69) 0.1077 ( 74) 0.1074 ( 76) -0.1664 ( 81) 0.1082 ( 84) 0.1074 ( 85) -0.1842 ( 108) -0.1836 ( 115) 0.1310 ( 118) 0.1300 ( 119) CRD 19= 0.1302 ( 3) -0.2989 ( 4) -0.3475 ( 9) 0.1322 ( 15) -0.3018 ( 16) -0.4244 ( 17) 0.1106 ( 18) -0.1112 ( 40) 0.1234 ( 51) -0.1470 ( 52) 0.1269 ( 53) -0.1499 ( 54) 0.1357 ( 66) -0.1358 ( 68) 0.1211 ( 84) -0.1216 ( 85) 0.1157 ( 107) -0.1153 ( 117) 0.1349 ( 118) -0.1360 ( 119) CRD 20= 0.1920 ( 3) -0.1926 ( 4) -0.1455 ( 6) -0.1161 ( 7) 0.6309 ( 9) -0.1645 ( 12) 0.1873 ( 15) -0.1909 ( 16) -0.1308 ( 17) 0.1136 ( 20) -0.1131 ( 23) 0.1157 ( 40) -0.1266 ( 47) 0.1175 ( 122) -0.1199 ( 124) CRD 21= -0.1930 ( 3) -0.2326 ( 6) 0.3151 ( 7) -0.2432 ( 12) 0.3255 ( 13) -0.1957 ( 15) -0.1765 ( 17) 0.2933 ( 18) -0.1001 ( 47) -0.1012 ( 53) 0.1563 ( 57) 0.1193 ( 75) -0.1245 ( 77) 0.1006 ( 94) -0.1059 ( 99) -0.1611 ( 106) 0.1201 ( 107) 0.1469 ( 111) -0.1537 ( 112) 0.1618 ( 116) -0.1216 ( 117) CRD 22= 0.2589 ( 6) -0.1909 ( 7) -0.2264 ( 12) 0.1867 ( 13) 0.1812 ( 23) -0.1663 ( 24) -0.1168 ( 29) 0.1077 ( 30) 0.1130 ( 45) -0.1036 ( 46) -0.1775 ( 47) 0.1680 ( 48) 0.1566 ( 51) -0.1109 ( 52) -0.1551 ( 53) 0.1119 ( 54) -0.1490 ( 71) -0.1065 ( 75) -0.1006 ( 77) -0.1409 ( 78) -0.1273 ( 86) -0.1263 ( 87) -0.1287 ( 92) -0.1183 ( 93) -0.1349 ( 94) -0.1339 ( 95) -0.1251 ( 96) -0.1321 ( 99) -0.1269 ( 100) -0.1253 ( 101) -0.1318 ( 109) -0.1228 ( 111) -0.1167 ( 112) -0.1228 ( 113) -0.1432 ( 122) -0.1301 ( 124) -0.1020 ( 125) CRD 23= 0.1225 ( 10) 0.4427 ( 19) 0.5172 ( 20) 0.4404 ( 21) -0.1980 ( 39) -0.1714 ( 40) -0.1987 ( 41) 0.1935 ( 61) 0.2153 ( 62) 0.1942 ( 63) CRD 24= 0.1135 ( 3) -0.1210 ( 4) -0.2354 ( 6) 0.1869 ( 10) -0.2420 ( 12) 0.1070 ( 15) -0.1263 ( 16) -0.1255 ( 18) 0.2068 ( 19) 0.2070 ( 21) 0.1483 ( 23) -0.1219 ( 24) -0.1832 ( 34) 0.1484 ( 35) -0.1787 ( 37) 0.1452 ( 38) 0.1466 ( 47) -0.1177 ( 48) 0.1054 ( 57) 0.1382 ( 71) -0.1375 ( 78) -0.1294 ( 86) -0.1043 ( 87) -0.1194 ( 90) -0.1796 ( 92) -0.1647 ( 93) 0.1808 ( 95) 0.1621 ( 96) 0.1237 ( 100) 0.1020 ( 101) 0.1144 ( 102) -0.1081 ( 106) 0.1109 ( 109) -0.1139 ( 113) 0.1084 ( 116) -0.1369 ( 120) -0.1174 ( 122) 0.1073 ( 124) 0.1342 ( 125) CRD 25= 0.1024 ( 3) -0.1109 ( 5) -0.4192 ( 7) 0.1098 ( 8) 0.4220 ( 13) -0.1617 ( 73) -0.1621 ( 79) 0.1230 ( 88) 0.1134 ( 89) 0.1230 ( 91) -0.1981 ( 97) -0.1979 ( 98) 0.1240 ( 103) 0.1146 ( 104) 0.1246 ( 105) -0.1508 ( 110) -0.1509 ( 114) 0.1271 ( 121) -0.1287 ( 123) 0.1285 ( 126) CRD 26= -0.1289 ( 3) 0.1974 ( 4) -0.3779 ( 6) -0.1934 ( 7) 0.3762 ( 12) 0.1899 ( 13) 0.1226 ( 15) -0.2034 ( 16) -0.1063 ( 26) 0.1066 ( 49) -0.1072 ( 61) 0.1077 ( 63) -0.1051 ( 73) -0.1048 ( 79) -0.1437 ( 88) -0.1294 ( 89) -0.1349 ( 91) 0.1094 ( 93) 0.1263 ( 94) 0.1097 ( 96) -0.1093 ( 97) -0.1098 ( 98) 0.1266 ( 99) -0.1446 ( 103) -0.1308 ( 104) -0.1339 ( 105) -0.1424 ( 121) -0.1410 ( 126) CRD 27= 0.3267 ( 19) -0.6142 ( 20) 0.3225 ( 21) -0.1752 ( 61) 0.3488 ( 62) -0.1774 ( 63) 0.1825 ( 73) -0.1813 ( 79) -0.1887 ( 97) 0.1901 ( 98) -0.1816 ( 110) 0.1827 ( 114) CRD 28= -0.1382 ( 7) 0.1355 ( 13) 0.5425 ( 19) -0.5447 ( 21) 0.2717 ( 61) -0.2702 ( 63) -0.2239 ( 72) -0.2242 ( 80) -0.2392 ( 123) CRD 29= -0.2089 ( 3) -0.2707 ( 4) -0.1196 ( 7) -0.1126 ( 13) -0.1467 ( 15) -0.2217 ( 16) 0.5234 ( 17) 0.5217 ( 18) 0.2107 ( 60) 0.1354 ( 88) -0.1336 ( 91) -0.1256 ( 103) 0.1214 ( 105) CRD 30= -0.4788 ( 3) -0.3675 ( 4) 0.4875 ( 15) 0.3859 ( 16) -0.1714 ( 55) 0.1759 ( 59) CRD 31= 0.2346 ( 3) 0.2931 ( 4) -0.3106 ( 6) -0.3053 ( 7) -0.3068 ( 12) -0.2995 ( 13) 0.2461 ( 15) 0.3012 ( 16) 0.2570 ( 18) 0.1125 ( 55) -0.1314 ( 56) -0.1286 ( 58) 0.1166 ( 59) 0.1355 ( 86) -0.1353 ( 100) CRD 32= 0.3231 ( 3) 0.1526 ( 4) 0.2123 ( 6) 0.3042 ( 7) 0.2226 ( 12) 0.3071 ( 13) 0.3401 ( 15) 0.1646 ( 16) 0.2566 ( 17) 0.2793 ( 18) 0.1103 ( 55) 0.1231 ( 56) 0.1252 ( 58) 0.1152 ( 59) 0.1224 ( 60) -0.1050 ( 89) 0.1058 ( 104) -0.1345 ( 120) 0.1355 ( 125) CRD 33= 0.1045 ( 4) -0.1542 ( 5) 0.2836 ( 6) 0.2288 ( 7) 0.1554 ( 8) -0.2822 ( 12) -0.2296 ( 13) -0.1053 ( 23) -0.1164 ( 35) 0.1137 ( 38) 0.1042 ( 47) 0.1807 ( 56) -0.1810 ( 58) 0.1119 ( 71) -0.1644 ( 72) -0.1562 ( 73) 0.1116 ( 78) -0.1573 ( 79) -0.1644 ( 80) 0.1227 ( 87) 0.1241 ( 90) 0.1356 ( 92) 0.1355 ( 95) -0.1808 ( 97) -0.1797 ( 98) 0.1193 ( 101) 0.1225 ( 102) -0.1463 ( 110) -0.1453 ( 114) 0.1007 ( 118) 0.1264 ( 122) -0.1797 ( 123) 0.1280 ( 124) CRD 34= -0.1873 ( 6) 0.1040 ( 7) -0.1878 ( 12) 0.1003 ( 13) 0.3067 ( 17) -0.2941 ( 18) -0.1128 ( 29) -0.1109 ( 45) -0.1085 ( 71) 0.1095 ( 78) -0.1207 ( 87) -0.1632 ( 88) -0.1607 ( 89) -0.1130 ( 90) -0.1479 ( 91) 0.1113 ( 92) 0.1504 ( 93) 0.1210 ( 94) -0.1109 ( 95) -0.1499 ( 96) -0.1198 ( 99) 0.1220 ( 101) 0.1145 ( 102) 0.1610 ( 103) 0.1588 ( 104) 0.1473 ( 105) -0.1375 ( 109) 0.1386 ( 113) -0.1450 ( 121) 0.1441 ( 126) CRD 35= -0.2012 ( 3) 0.2201 ( 4) 0.1493 ( 6) -0.1681 ( 7) -0.1471 ( 12) 0.1710 ( 13) 0.2045 ( 15) -0.2190 ( 16) 0.1224 ( 75) 0.1214 ( 77) 0.1397 ( 84) 0.1394 ( 85) 0.2123 ( 86) 0.1845 ( 87) 0.1481 ( 90) -0.1012 ( 92) 0.1104 ( 97) 0.1100 ( 98) 0.2113 ( 100) 0.1838 ( 101) 0.1480 ( 102) 0.1464 ( 111) 0.1449 ( 112) 0.1042 ( 118) 0.1043 ( 119) 0.1658 ( 120) 0.1664 ( 125) CRD 36= -0.1695 ( 3) 0.1617 ( 4) -0.1729 ( 15) 0.1634 ( 16) 0.1447 ( 17) -0.1504 ( 18) 0.1027 ( 66) 0.1020 ( 67) -0.1026 ( 68) -0.1015 ( 69) 0.1016 ( 81) -0.1024 ( 83) 0.1035 ( 84) -0.1039 ( 85) 0.1358 ( 86) 0.1878 ( 87) -0.1550 ( 88) -0.2065 ( 89) 0.1576 ( 90) -0.1528 ( 91) -0.1030 ( 93) 0.1028 ( 96) -0.1362 ( 100) -0.1896 ( 101) -0.1591 ( 102) 0.1560 ( 103) 0.2078 ( 104) 0.1526 ( 105) 0.1457 ( 107) -0.1425 ( 108) 0.1192 ( 111) -0.1196 ( 112) 0.1429 ( 115) -0.1447 ( 117) 0.1449 ( 118) -0.1467 ( 119) -0.1000 ( 125) CRD 37= -0.1324 ( 3) 0.1393 ( 4) -0.1524 ( 6) 0.1759 ( 7) 0.2987 ( 9) -0.1544 ( 12) 0.1836 ( 13) -0.1291 ( 15) 0.1399 ( 16) -0.1106 ( 17) 0.1808 ( 19) 0.1799 ( 21) 0.1376 ( 23) -0.1113 ( 35) -0.1144 ( 38) 0.1172 ( 39) 0.1170 ( 41) 0.1399 ( 47) 0.1013 ( 53) -0.2072 ( 57) 0.1064 ( 60) -0.2238 ( 62) 0.1712 ( 93) -0.1736 ( 96) 0.1428 ( 106) -0.1438 ( 116) 0.1262 ( 121) -0.1432 ( 122) 0.1360 ( 124) -0.1253 ( 126) CRD 38= 0.1050 ( 1) -0.1565 ( 6) -0.3845 ( 9) -0.1534 ( 10) 0.1056 ( 11) -0.1550 ( 12) 0.1322 ( 19) 0.2992 ( 20) 0.1330 ( 21) -0.1438 ( 24) 0.1614 ( 39) 0.2202 ( 40) 0.1617 ( 41) -0.1456 ( 48) 0.1026 ( 58) -0.2307 ( 61) -0.1130 ( 62) -0.2314 ( 63) 0.1554 ( 92) -0.1575 ( 95) 0.1040 ( 106) 0.1536 ( 109) -0.1521 ( 113) -0.1029 ( 116) 0.1106 ( 122) -0.1036 ( 124) CRD 39= 0.1184 ( 2) 0.2094 ( 3) 0.1019 ( 7) -0.1212 ( 14) -0.2058 ( 15) -0.1828 ( 26) -0.2048 ( 27) 0.1055 ( 34) -0.1043 ( 37) 0.1827 ( 49) 0.2054 ( 50) 0.1373 ( 52) -0.1351 ( 54) -0.1449 ( 55) 0.1433 ( 59) -0.1115 ( 69) 0.1740 ( 75) 0.1728 ( 77) -0.1128 ( 81) 0.1108 ( 84) 0.1093 ( 85) -0.1562 ( 88) 0.1293 ( 90) 0.1283 ( 102) -0.1570 ( 103) 0.1064 ( 108) 0.1056 ( 115) 0.2564 ( 120) -0.1775 ( 121) -0.1049 ( 123) 0.2561 ( 125) -0.1780 ( 126) CRD 40= -0.1751 ( 1) 0.1059 ( 2) -0.1262 ( 3) 0.2153 ( 4) -0.1075 ( 6) 0.2328 ( 10) -0.1767 ( 11) -0.1033 ( 12) 0.1140 ( 14) -0.1217 ( 15) 0.2117 ( 16) -0.2737 ( 17) 0.2939 ( 18) -0.1267 ( 20) 0.1571 ( 29) -0.1118 ( 39) -0.1059 ( 40) -0.1115 ( 41) 0.1637 ( 45) -0.1016 ( 52) -0.1064 ( 54) 0.1046 ( 56) 0.1072 ( 58) 0.1239 ( 61) 0.1025 ( 62) 0.1225 ( 63) -0.1383 ( 69) 0.1374 ( 81) -0.1193 ( 91) 0.1261 ( 105) -0.1455 ( 107) 0.1005 ( 115) 0.1419 ( 117) -0.1240 ( 120) -0.1465 ( 121) 0.1238 ( 125) 0.1512 ( 126) CRD 41= -0.2000 ( 1) 0.1336 ( 6) -0.1113 ( 7) 0.1809 ( 9) -0.3473 ( 10) -0.2105 ( 11) 0.1697 ( 12) -0.1670 ( 13) 0.1509 ( 14) -0.1068 ( 16) 0.1276 ( 18) 0.1530 ( 19) 0.1719 ( 21) 0.1424 ( 39) 0.1232 ( 40) 0.1464 ( 41) 0.1327 ( 46) -0.1483 ( 53) -0.1209 ( 54) -0.1575 ( 60) -0.1172 ( 61) -0.1893 ( 62) -0.1314 ( 63) 0.1100 ( 102) -0.1336 ( 112) -0.1254 ( 120) -0.1264 ( 121) 0.1367 ( 125) 0.1694 ( 126) CRD 42= 0.2467 ( 2) 0.1398 ( 3) -0.1177 ( 4) -0.1979 ( 5) 0.1424 ( 6) -0.2087 ( 7) 0.2141 ( 8) 0.1681 ( 13) -0.2088 ( 14) -0.1292 ( 15) -0.1206 ( 23) 0.1212 ( 29) 0.1678 ( 30) 0.1347 ( 35) -0.1298 ( 38) -0.1282 ( 46) 0.1258 ( 47) -0.1894 ( 51) -0.1060 ( 52) 0.1502 ( 53) -0.1172 ( 67) 0.1279 ( 71) 0.1427 ( 78) -0.1385 ( 83) -0.1025 ( 90) -0.1387 ( 91) 0.1050 ( 92) 0.1034 ( 97) -0.1286 ( 105) 0.1300 ( 111) -0.1711 ( 121) 0.1326 ( 122) 0.1478 ( 123) 0.1263 ( 124) -0.1151 ( 126) CRD 43= -0.1067 ( 2) 0.1166 ( 7) -0.1124 ( 13) 0.1064 ( 14) -0.1661 ( 19) 0.1668 ( 21) -0.1549 ( 24) 0.1078 ( 26) 0.1536 ( 27) 0.1245 ( 29) -0.1992 ( 32) 0.1403 ( 34) 0.1332 ( 35) -0.1377 ( 37) -0.1313 ( 38) 0.1988 ( 42) -0.1208 ( 45) 0.1533 ( 48) -0.1049 ( 49) -0.1532 ( 50) 0.1246 ( 61) -0.1244 ( 63) 0.1184 ( 84) 0.1165 ( 85) 0.1503 ( 86) 0.1414 ( 88) -0.1176 ( 90) -0.1209 ( 91) 0.1201 ( 92) 0.1201 ( 95) -0.1503 ( 97) -0.1504 ( 98) 0.1471 ( 100) -0.1166 ( 102) 0.1433 ( 103) -0.1164 ( 105) 0.1208 ( 106) 0.1191 ( 116) -0.2948 ( 123) CRD 44= -0.1724 ( 3) 0.2503 ( 5) -0.1384 ( 7) 0.2475 ( 8) -0.1724 ( 9) -0.1078 ( 10) -0.1372 ( 13) -0.1734 ( 15) -0.1027 ( 19) 0.2552 ( 20) -0.1332 ( 34) -0.1354 ( 37) -0.1028 ( 38) 0.1218 ( 55) 0.1224 ( 59) 0.1139 ( 60) -0.1066 ( 61) 0.1529 ( 62) -0.1145 ( 63) -0.1151 ( 67) 0.1135 ( 83) -0.1015 ( 84) 0.1036 ( 85) -0.1218 ( 86) -0.1252 ( 97) 0.1237 ( 98) 0.1247 ( 100) -0.1511 ( 110) 0.1563 ( 114) -0.1869 ( 120) 0.1646 ( 121) 0.1948 ( 125) -0.1674 ( 126) CRD 45= 0.2224 ( 1) -0.2474 ( 2) -0.2499 ( 5) 0.2535 ( 8) -0.2257 ( 11) 0.2473 ( 14) 0.2106 ( 19) -0.2155 ( 21) 0.1310 ( 34) -0.1326 ( 37) -0.1618 ( 61) 0.1573 ( 63) 0.1710 ( 72) 0.1719 ( 80) -0.1036 ( 87) -0.1396 ( 93) -0.1395 ( 96) -0.1031 ( 101) 0.1117 ( 120) 0.2504 ( 123) 0.1134 ( 125) CRD 46= 0.1360 ( 4) 0.1220 ( 6) -0.3193 ( 10) 0.1273 ( 12) 0.1303 ( 16) -0.2481 ( 17) -0.1011 ( 46) 0.1401 ( 57) 0.1430 ( 60) -0.2319 ( 87) -0.1004 ( 89) -0.1410 ( 91) -0.1480 ( 92) -0.1050 ( 93) 0.1465 ( 95) 0.1021 ( 96) 0.2335 ( 101) 0.1068 ( 104) 0.1416 ( 105) -0.1803 ( 106) -0.1866 ( 108) -0.1278 ( 111) 0.1246 ( 112) 0.1881 ( 115) 0.1808 ( 116) -0.1141 ( 118) 0.1189 ( 119) CRD 47= -0.1023 ( 2) -0.2205 ( 4) 0.2140 ( 6) -0.2109 ( 12) 0.1014 ( 14) 0.2238 ( 16) 0.1307 ( 26) -0.1077 ( 29) 0.1087 ( 45) -0.1299 ( 49) 0.1146 ( 52) -0.1123 ( 54) 0.1412 ( 55) -0.1256 ( 56) 0.1230 ( 58) -0.1438 ( 59) -0.1413 ( 88) -0.2316 ( 89) -0.1037 ( 90) 0.1551 ( 93) 0.1368 ( 94) 0.1578 ( 96) 0.1362 ( 99) -0.1015 ( 102) -0.1427 ( 103) -0.2287 ( 104) -0.2052 ( 107) 0.1539 ( 109) 0.1320 ( 111) 0.1352 ( 112) 0.1561 ( 113) -0.2032 ( 117) -0.1711 ( 118) -0.1678 ( 119) CRD 48= 0.1592 ( 1) 0.1601 ( 2) -0.1291 ( 3) -0.1105 ( 7) 0.1634 ( 11) -0.1159 ( 13) 0.1628 ( 14) -0.1336 ( 15) -0.1808 ( 18) 0.1309 ( 19) -0.2555 ( 20) 0.1243 ( 21) -0.1087 ( 23) 0.1122 ( 40) -0.1081 ( 47) 0.1034 ( 55) 0.1072 ( 59) 0.1640 ( 60) -0.1898 ( 62) -0.1534 ( 71) -0.1279 ( 73) 0.1515 ( 78) 0.1244 ( 79) 0.1074 ( 88) -0.1211 ( 90) 0.1310 ( 92) -0.1339 ( 95) 0.1546 ( 97) -0.1567 ( 98) 0.1198 ( 102) -0.1030 ( 103) 0.1705 ( 110) -0.1737 ( 114) -0.1105 ( 120) 0.1582 ( 121) 0.1555 ( 122) -0.1495 ( 124) 0.1148 ( 125) -0.1605 ( 126) CRD 49= 0.2567 ( 1) -0.1533 ( 7) -0.2514 ( 11) 0.1507 ( 13) -0.2078 ( 19) 0.2120 ( 21) -0.1108 ( 23) 0.1021 ( 33) 0.1206 ( 39) -0.1224 ( 41) -0.1030 ( 43) 0.1066 ( 47) 0.1598 ( 56) -0.1578 ( 58) 0.1591 ( 61) -0.1562 ( 63) 0.1017 ( 71) -0.1538 ( 72) 0.1292 ( 73) 0.1070 ( 78) 0.1331 ( 79) -0.1548 ( 80) -0.1188 ( 86) 0.1005 ( 91) 0.1069 ( 92) -0.1191 ( 93) 0.1031 ( 95) -0.1171 ( 96) 0.1900 ( 97) 0.1851 ( 98) -0.1189 ( 100) 0.1018 ( 105) -0.1114 ( 109) 0.1226 ( 110) -0.1118 ( 113) 0.1171 ( 114) 0.1576 ( 122) 0.1563 ( 124) CRD 50= 0.2161 ( 2) -0.1686 ( 5) 0.1322 ( 7) -0.1734 ( 8) 0.1345 ( 13) 0.2097 ( 14) -0.1334 ( 18) 0.1417 ( 20) 0.1139 ( 29) -0.1090 ( 40) 0.1144 ( 45) -0.1085 ( 51) -0.1099 ( 53) -0.1412 ( 56) -0.1285 ( 57) -0.1438 ( 58) 0.1557 ( 60) 0.1188 ( 62) 0.1226 ( 73) -0.1181 ( 75) 0.1153 ( 77) -0.1219 ( 79) 0.1133 ( 84) -0.1131 ( 85) 0.2051 ( 86) 0.1002 ( 88) -0.1882 ( 90) -0.1045 ( 97) -0.2046 ( 100) 0.1858 ( 102) -0.1044 ( 103) -0.1279 ( 122) 0.1264 ( 124) CRD 51= 0.1575 ( 1) 0.2135 ( 2) -0.1620 ( 3) -0.1531 ( 11) -0.2184 ( 14) 0.1620 ( 15) 0.1178 ( 19) -0.1149 ( 21) -0.1038 ( 24) -0.1283 ( 27) -0.1208 ( 28) -0.1063 ( 32) 0.1049 ( 42) 0.1209 ( 44) 0.1044 ( 48) 0.1280 ( 50) 0.1811 ( 55) -0.1818 ( 59) 0.1757 ( 72) -0.1296 ( 75) -0.1312 ( 77) 0.1760 ( 80) 0.1010 ( 83) 0.1164 ( 86) -0.1439 ( 88) -0.1136 ( 90) 0.1754 ( 91) -0.1134 ( 94) -0.1692 ( 97) -0.1728 ( 98) -0.1139 ( 99) 0.1207 ( 100) -0.1165 ( 102) -0.1403 ( 103) 0.1720 ( 105) CRD 52= -0.1455 ( 1) 0.1622 ( 3) -0.1460 ( 11) 0.1630 ( 15) -0.2108 ( 18) -0.2044 ( 25) 0.1539 ( 28) 0.1549 ( 44) -0.1069 ( 51) -0.1066 ( 53) -0.1425 ( 55) -0.1439 ( 59) 0.1889 ( 60) 0.2351 ( 67) 0.2243 ( 69) 0.1217 ( 75) -0.1230 ( 77) -0.2242 ( 81) -0.2346 ( 83) -0.1390 ( 84) 0.1391 ( 85) 0.2389 ( 88) 0.1466 ( 90) -0.2256 ( 91) -0.1469 ( 102) -0.2399 ( 103) 0.2264 ( 105) CRD 53= 0.1030 ( 6) 0.2094 ( 10) 0.1030 ( 12) -0.2002 ( 17) 0.1153 ( 18) 0.1095 ( 26) -0.1098 ( 27) 0.1234 ( 31) -0.1106 ( 34) -0.1112 ( 37) 0.1097 ( 49) -0.1096 ( 50) 0.1293 ( 52) 0.1295 ( 54) -0.1130 ( 57) -0.1614 ( 64) -0.1670 ( 66) -0.1430 ( 67) 0.1668 ( 68) 0.1617 ( 70) 0.1472 ( 75) -0.1480 ( 77) 0.1432 ( 83) -0.1268 ( 84) 0.1276 ( 85) -0.1327 ( 88) -0.2128 ( 89) -0.1112 ( 91) 0.1650 ( 92) 0.1952 ( 93) -0.1656 ( 95) -0.1955 ( 96) 0.1324 ( 103) 0.2128 ( 104) 0.1115 ( 105) 0.1159 ( 111) -0.1159 ( 112) -0.1111 ( 118) 0.1110 ( 119) CRD 54= 0.1336 ( 3) -0.1495 ( 4) 0.1318 ( 5) -0.1660 ( 6) -0.1319 ( 8) 0.1662 ( 12) -0.1341 ( 15) 0.1492 ( 16) -0.1185 ( 22) 0.1026 ( 23) -0.1229 ( 29) 0.1176 ( 30) 0.1188 ( 36) 0.1229 ( 45) -0.1179 ( 46) -0.1026 ( 47) 0.1269 ( 56) -0.1271 ( 58) 0.1156 ( 66) 0.1159 ( 68) 0.1717 ( 69) -0.1650 ( 74) -0.1652 ( 76) 0.1723 ( 81) -0.1604 ( 84) -0.1606 ( 85) 0.2245 ( 87) -0.1208 ( 89) 0.2142 ( 90) -0.1080 ( 91) -0.1200 ( 94) -0.1201 ( 99) 0.2244 ( 101) 0.2147 ( 102) -0.1205 ( 104) -0.1086 ( 105) -0.1210 ( 109) -0.1210 ( 113) CRD 55= 0.1070 ( 2) -0.2000 ( 5) 0.1625 ( 7) 0.2003 ( 8) -0.1604 ( 13) -0.1065 ( 14) 0.1258 ( 32) 0.1392 ( 33) -0.1252 ( 42) -0.1391 ( 43) 0.1031 ( 64) 0.1833 ( 65) 0.1030 ( 70) -0.1030 ( 71) -0.1885 ( 72) -0.1167 ( 74) -0.1748 ( 75) -0.1162 ( 76) -0.1735 ( 77) -0.1055 ( 78) -0.1874 ( 80) 0.1820 ( 82) 0.1902 ( 86) -0.1839 ( 92) -0.1814 ( 95) 0.1949 ( 97) 0.1950 ( 98) 0.1886 ( 100) CRD 56= 0.1190 ( 1) -0.1013 ( 5) -0.1015 ( 7) -0.1005 ( 8) 0.2210 ( 9) 0.1198 ( 11) -0.1027 ( 13) 0.1423 ( 20) -0.1152 ( 22) 0.1629 ( 31) -0.1157 ( 36) -0.1481 ( 40) -0.1614 ( 57) 0.1070 ( 62) -0.2013 ( 65) -0.2092 ( 71) 0.1570 ( 72) 0.2713 ( 73) 0.2083 ( 78) -0.2717 ( 79) -0.1583 ( 80) 0.2026 ( 82) 0.1609 ( 92) -0.2293 ( 94) -0.1624 ( 95) -0.1132 ( 97) 0.1144 ( 98) 0.2299 ( 99) CRD 57= -0.1310 ( 4) -0.1326 ( 6) -0.1242 ( 10) -0.1326 ( 12) -0.1310 ( 16) -0.1324 ( 17) 0.2073 ( 64) -0.2048 ( 66) 0.2048 ( 68) -0.2072 ( 70) -0.1104 ( 71) -0.2018 ( 74) 0.2018 ( 76) 0.1102 ( 78) -0.1015 ( 84) 0.1015 ( 85) 0.1755 ( 87) -0.1776 ( 89) -0.1620 ( 93) -0.1196 ( 94) 0.1620 ( 96) 0.1197 ( 99) -0.1754 ( 101) 0.1776 ( 104) THE DETERMINANT OF THE G MATRIX IS 10**( -14) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8920412 1.5304023 2 STRETCH 1 6 2.8896418 1.5291326 3 STRETCH 1 7 2.0727744 1.0968650 4 STRETCH 1 8 2.0735691 1.0972855 5 STRETCH 2 3 2.9012042 1.5352512 6 STRETCH 2 9 2.0769498 1.0990745 7 STRETCH 2 10 2.0745268 1.0977923 8 STRETCH 3 4 2.9011775 1.5352370 9 STRETCH 3 11 2.0772709 1.0992444 10 STRETCH 3 12 2.8910183 1.5298610 11 STRETCH 4 5 2.8920376 1.5304004 12 STRETCH 4 13 2.0769361 1.0990673 13 STRETCH 4 14 2.0745264 1.0977921 14 STRETCH 5 6 2.8896460 1.5291348 15 STRETCH 5 15 2.0727709 1.0968631 16 STRETCH 5 16 2.0735744 1.0972883 17 STRETCH 6 17 2.0768941 1.0990450 18 STRETCH 6 18 2.0727132 1.0968326 19 STRETCH 12 19 2.0695423 1.0951546 20 STRETCH 12 20 2.0654375 1.0929824 21 STRETCH 12 21 2.0694741 1.0951185 22 BEND 1 2 3 1.9662059 112.6552977 23 BEND 1 2 9 1.8937280 108.5026191 24 BEND 1 2 10 1.9266128 110.3867832 25 BEND 1 6 5 1.9411056 111.2171610 26 BEND 1 6 17 1.9019866 108.9758066 27 BEND 1 6 18 1.9276600 110.4467840 28 BEND 2 1 6 1.9367082 110.9652075 29 BEND 2 1 7 1.9153325 109.7404713 30 BEND 2 1 8 1.9223282 110.1412913 31 BEND 2 3 4 1.9179999 109.8932972 32 BEND 2 3 11 1.8800361 107.7181322 33 BEND 2 3 12 1.9570682 112.1317461 34 BEND 3 2 9 1.8979844 108.7464954 35 BEND 3 2 10 1.9166148 109.8139417 36 BEND 3 4 5 1.9662262 112.6564609 37 BEND 3 4 13 1.8979805 108.7462732 38 BEND 3 4 14 1.9165991 109.8130385 39 BEND 3 12 19 1.9303610 110.6015384 40 BEND 3 12 20 1.9606065 112.3344759 41 BEND 3 12 21 1.9303015 110.5981278 42 BEND 4 3 11 1.8800752 107.7203738 43 BEND 4 3 12 1.9570312 112.1296281 44 BEND 4 5 6 1.9366844 110.9638405 45 BEND 4 5 15 1.9153554 109.7417804 46 BEND 4 5 16 1.9223151 110.1405441 47 BEND 5 4 13 1.8937002 108.5010294 48 BEND 5 4 14 1.9266144 110.3868711 49 BEND 5 6 17 1.9019949 108.9762821 50 BEND 5 6 18 1.9276444 110.4458886 51 BEND 6 1 7 1.9233313 110.1987685 52 BEND 6 1 8 1.9094733 109.4047607 53 BEND 6 5 15 1.9233513 110.1999135 54 BEND 6 5 16 1.9094848 109.4054173 55 BEND 7 1 8 1.8549755 106.2822673 56 BEND 9 2 10 1.8592189 106.5253952 57 BEND 11 3 12 1.8676866 107.0105604 58 BEND 13 4 14 1.8592446 106.5268681 59 BEND 15 5 16 1.8549586 106.2812991 60 BEND 17 6 18 1.8613747 106.6489120 61 BEND 19 12 20 1.8784865 107.6293502 62 BEND 19 12 21 1.8827161 107.8716871 63 BEND 20 12 21 1.8785123 107.6308256 64 TORSION 1 2 3 4 0.9413391 53.9347566 65 TORSION 1 2 3 12 -1.2477488 -71.4907403 66 TORSION 1 6 5 4 -0.9691119 -55.5260196 67 TORSION 1 6 5 16 1.1554648 66.2032572 68 TORSION 2 1 6 5 0.9691146 55.5261769 69 TORSION 2 1 6 17 -1.1280058 -64.6299742 70 TORSION 2 3 4 5 -0.9413615 -53.9360405 71 TORSION 2 3 4 13 1.1585659 66.3809349 72 TORSION 2 3 12 20 1.0836620 62.0892585 73 TORSION 2 3 12 21 -1.0156094 -58.1901329 74 TORSION 3 2 1 6 -0.9671703 -55.4147750 75 TORSION 3 2 1 8 1.1498938 65.8840604 76 TORSION 3 4 5 6 0.9671927 55.4160625 77 TORSION 3 4 5 16 -1.1498612 -65.8821928 78 TORSION 4 3 2 9 -1.1586129 -66.3836276 79 TORSION 4 3 12 19 1.0154200 58.1792813 80 TORSION 4 3 12 20 -1.0838599 -62.1006007 81 TORSION 4 5 6 17 1.1280037 64.6298501 82 TORSION 5 4 3 12 1.2477475 71.4906672 83 TORSION 5 6 1 8 -1.1554863 -66.2044875 84 TORSION 6 1 2 9 1.1352278 65.0437631 85 TORSION 6 5 4 13 -1.1351945 -65.0418511 86 TORSION 7 1 2 9 -0.9945730 -56.9848352 87 TORSION 7 1 2 10 1.0366762 59.3971737 88 TORSION 7 1 6 17 0.9971245 57.1310251 89 TORSION 7 1 6 18 -1.0421634 -59.7115659 90 TORSION 8 1 2 10 -0.9996442 -57.2753925 91 TORSION 8 1 6 18 0.9912906 56.7967703 92 TORSION 9 2 3 11 0.8850237 50.7081243 93 TORSION 10 2 3 11 -1.1431056 -65.4951284 94 TORSION 10 2 3 12 0.9073552 51.9876229 95 TORSION 11 3 4 13 -0.8850463 -50.7094168 96 TORSION 11 3 4 14 1.1431029 65.4949744 97 TORSION 11 3 12 19 -1.0424251 -59.7265582 98 TORSION 11 3 12 21 1.0422088 59.7141683 99 TORSION 12 3 4 14 -0.9073612 -51.9879661 100 TORSION 13 4 5 15 0.9946312 56.9881686 101 TORSION 14 4 5 15 -1.0366338 -59.3947393 102 TORSION 14 4 5 16 0.9996720 57.2769856 103 TORSION 15 5 6 17 -0.9971531 -57.1326640 104 TORSION 15 5 6 18 1.0421308 59.7096945 105 TORSION 16 5 6 18 -0.9913211 -56.7985146 106 PLA.BEND 1 2 3 11 -0.1444438 -8.2760228 107 PLA.BEND 1 6 5 15 0.0441140 2.5275472 108 PLA.BEND 2 1 6 18 -0.0239993 -1.3750590 109 PLA.BEND 2 3 4 14 0.0424282 2.4309588 110 PLA.BEND 2 3 12 19 0.0383011 2.1944935 111 PLA.BEND 3 2 1 7 0.0411765 2.3592383 112 PLA.BEND 3 4 5 15 -0.0411325 -2.3567188 113 PLA.BEND 4 3 2 10 -0.0424537 -2.4324200 114 PLA.BEND 4 3 12 21 -0.0384771 -2.2045775 115 PLA.BEND 4 5 6 18 0.0239937 1.3747384 116 PLA.BEND 5 4 3 11 0.1444445 8.2760592 117 PLA.BEND 5 6 1 7 -0.0441361 -2.5288124 118 PLA.BEND 6 1 2 10 0.0232367 1.3313653 119 PLA.BEND 6 5 4 14 -0.0232204 -1.3304316 120 PLA.BEND 8 1 2 9 0.1039043 5.9532773 121 PLA.BEND 8 1 6 17 -0.1046841 -5.9979568 122 PLA.BEND 9 2 3 12 -0.1950291 -11.1743457 123 PLA.BEND 11 3 12 20 -0.0001075 -0.0061585 124 PLA.BEND 12 3 4 13 0.1907065 10.9266749 125 PLA.BEND 13 4 5 16 -0.1049152 -6.0111959 126 PLA.BEND 16 5 6 17 0.1046588 5.9965076 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 245 ..... DONE SETTING UP THE RUN ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 42.27%, TOTAL = 98.64% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3669 2 0.3678 3 0.3418 4 0.3415 5 0.3634 6 0.3403 7 0.3412 8 0.3634 9 0.3402 10 0.3673 11 0.3669 12 0.3403 13 0.3412 14 0.3678 15 0.3418 16 0.3415 17 0.3403 18 0.3418 19 0.3429 20 0.3444 21 0.3429 22 0.2481 23 0.2235 24 0.2236 25 0.2486 26 0.2236 27 0.2237 28 0.2485 29 0.2236 30 0.2236 31 0.2478 32 0.2232 33 0.2481 34 0.2232 35 0.2233 36 0.2481 37 0.2232 38 0.2233 39 0.2238 40 0.2239 41 0.2238 42 0.2232 43 0.2481 44 0.2485 45 0.2236 46 0.2236 47 0.2235 48 0.2236 49 0.2236 50 0.2237 51 0.2237 52 0.2237 53 0.2237 54 0.2237 55 0.2027 56 0.2026 57 0.2235 58 0.2026 59 0.2027 60 0.2026 61 0.2030 62 0.2029 63 0.2030 64 0.2500 65 0.2500 66 0.2500 67 0.2500 68 0.2500 69 0.2500 70 0.2500 71 0.2500 72 0.2500 73 0.2500 74 0.2500 75 0.2500 76 0.2500 77 0.2500 78 0.2500 79 0.2500 80 0.2500 81 0.2500 82 0.2500 83 0.2500 84 0.2500 85 0.2500 86 0.2500 87 0.2500 88 0.2500 89 0.2500 90 0.2500 91 0.2500 92 0.2500 93 0.2500 94 0.2500 95 0.2500 96 0.2500 97 0.2500 98 0.2500 99 0.2500 100 0.2500 101 0.2500 102 0.2500 103 0.2500 104 0.2500 105 0.2500 106 0.2500 107 0.2500 108 0.2500 109 0.2500 110 0.2500 111 0.2500 112 0.2500 113 0.2500 114 0.2500 115 0.2500 116 0.2500 117 0.2500 118 0.2500 119 0.2500 120 0.2500 121 0.2500 122 0.2500 123 0.2500 124 0.2500 125 0.2500 126 0.2500 TRANSFORMING HESSIAN TO SYMMETRY COORDINATES PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = T NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.3292694703 -1.2618714667 0.9334609118 C 6.0 0.6245132121 -1.2567870298 -0.2633698575 C 6.0 0.4760916843 0.0000351677 -1.1324873169 C 6.0 0.6245291520 1.2567686131 -0.2632692842 C 6.0 -0.3292628275 1.2618049748 0.9335518438 C 6.0 -0.1528608535 -0.0000655366 1.7790212219 H 1.0 -0.1519682675 -2.1552189629 1.5446951924 H 1.0 -1.3687167781 -1.3268260483 0.5879675643 H 1.0 1.6561126746 -1.3064976603 0.1125239804 H 1.0 0.4723570891 -2.1539529567 -0.8774462338 H 1.0 1.2969442001 0.0000360810 -1.8636093805 C 6.0 -0.8311334094 0.0001105055 -1.9272433701 H 1.0 1.6561102923 1.3064028669 0.1126637808 H 1.0 0.4724101919 2.1539802566 -0.8772876266 H 1.0 -0.1519846903 2.1551186880 1.5448388388 H 1.0 -1.3687044452 1.3267899014 0.5880381181 H 1.0 0.8560760629 -0.0000894400 2.2148495339 H 1.0 -0.8580628813 -0.0000845594 2.6190997010 H 1.0 -0.8919028853 0.8854610518 -2.5689794143 H 1.0 -1.7112404802 0.0000012111 -1.2791522118 H 1.0 -0.8918031312 -0.8850644727 -2.5691694160 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8920412 1.5304023 2 STRETCH 1 6 2.8896418 1.5291326 3 STRETCH 1 7 2.0727744 1.0968650 4 STRETCH 1 8 2.0735691 1.0972855 5 STRETCH 2 3 2.9012042 1.5352512 6 STRETCH 2 9 2.0769498 1.0990745 7 STRETCH 2 10 2.0745268 1.0977923 8 STRETCH 3 4 2.9011775 1.5352370 9 STRETCH 3 11 2.0772709 1.0992444 10 STRETCH 3 12 2.8910183 1.5298610 11 STRETCH 4 5 2.8920376 1.5304004 12 STRETCH 4 13 2.0769361 1.0990673 13 STRETCH 4 14 2.0745264 1.0977921 14 STRETCH 5 6 2.8896460 1.5291348 15 STRETCH 5 15 2.0727709 1.0968631 16 STRETCH 5 16 2.0735744 1.0972883 17 STRETCH 6 17 2.0768941 1.0990450 18 STRETCH 6 18 2.0727132 1.0968326 19 STRETCH 12 19 2.0695423 1.0951546 20 STRETCH 12 20 2.0654375 1.0929824 21 STRETCH 12 21 2.0694741 1.0951185 22 BEND 1 2 3 1.9662059 112.6552977 23 BEND 1 2 9 1.8937280 108.5026191 24 BEND 1 2 10 1.9266128 110.3867832 25 BEND 1 6 5 1.9411056 111.2171610 26 BEND 1 6 17 1.9019866 108.9758066 27 BEND 1 6 18 1.9276600 110.4467840 28 BEND 2 1 6 1.9367082 110.9652075 29 BEND 2 1 7 1.9153325 109.7404713 30 BEND 2 1 8 1.9223282 110.1412913 31 BEND 2 3 4 1.9179999 109.8932972 32 BEND 2 3 11 1.8800361 107.7181322 33 BEND 2 3 12 1.9570682 112.1317461 34 BEND 3 2 9 1.8979844 108.7464954 35 BEND 3 2 10 1.9166148 109.8139417 36 BEND 3 4 5 1.9662262 112.6564609 37 BEND 3 4 13 1.8979805 108.7462732 38 BEND 3 4 14 1.9165991 109.8130385 39 BEND 3 12 19 1.9303610 110.6015384 40 BEND 3 12 20 1.9606065 112.3344759 41 BEND 3 12 21 1.9303015 110.5981278 42 BEND 4 3 11 1.8800752 107.7203738 43 BEND 4 3 12 1.9570312 112.1296281 44 BEND 4 5 6 1.9366844 110.9638405 45 BEND 4 5 15 1.9153554 109.7417804 46 BEND 4 5 16 1.9223151 110.1405441 47 BEND 5 4 13 1.8937002 108.5010294 48 BEND 5 4 14 1.9266144 110.3868711 49 BEND 5 6 17 1.9019949 108.9762821 50 BEND 5 6 18 1.9276444 110.4458886 51 BEND 6 1 7 1.9233313 110.1987685 52 BEND 6 1 8 1.9094733 109.4047607 53 BEND 6 5 15 1.9233513 110.1999135 54 BEND 6 5 16 1.9094848 109.4054173 55 BEND 7 1 8 1.8549755 106.2822673 56 BEND 9 2 10 1.8592189 106.5253952 57 BEND 11 3 12 1.8676866 107.0105604 58 BEND 13 4 14 1.8592446 106.5268681 59 BEND 15 5 16 1.8549586 106.2812991 60 BEND 17 6 18 1.8613747 106.6489120 61 BEND 19 12 20 1.8784865 107.6293502 62 BEND 19 12 21 1.8827161 107.8716871 63 BEND 20 12 21 1.8785123 107.6308256 64 TORSION 1 2 3 4 0.9413391 53.9347566 65 TORSION 1 2 3 12 -1.2477488 -71.4907403 66 TORSION 1 6 5 4 -0.9691119 -55.5260196 67 TORSION 1 6 5 16 1.1554648 66.2032572 68 TORSION 2 1 6 5 0.9691146 55.5261769 69 TORSION 2 1 6 17 -1.1280058 -64.6299742 70 TORSION 2 3 4 5 -0.9413615 -53.9360405 71 TORSION 2 3 4 13 1.1585659 66.3809349 72 TORSION 2 3 12 20 1.0836620 62.0892585 73 TORSION 2 3 12 21 -1.0156094 -58.1901329 74 TORSION 3 2 1 6 -0.9671703 -55.4147750 75 TORSION 3 2 1 8 1.1498938 65.8840604 76 TORSION 3 4 5 6 0.9671927 55.4160625 77 TORSION 3 4 5 16 -1.1498612 -65.8821928 78 TORSION 4 3 2 9 -1.1586129 -66.3836276 79 TORSION 4 3 12 19 1.0154200 58.1792813 80 TORSION 4 3 12 20 -1.0838599 -62.1006007 81 TORSION 4 5 6 17 1.1280037 64.6298501 82 TORSION 5 4 3 12 1.2477475 71.4906672 83 TORSION 5 6 1 8 -1.1554863 -66.2044875 84 TORSION 6 1 2 9 1.1352278 65.0437631 85 TORSION 6 5 4 13 -1.1351945 -65.0418511 86 TORSION 7 1 2 9 -0.9945730 -56.9848352 87 TORSION 7 1 2 10 1.0366762 59.3971737 88 TORSION 7 1 6 17 0.9971245 57.1310251 89 TORSION 7 1 6 18 -1.0421634 -59.7115659 90 TORSION 8 1 2 10 -0.9996442 -57.2753925 91 TORSION 8 1 6 18 0.9912906 56.7967703 92 TORSION 9 2 3 11 0.8850237 50.7081243 93 TORSION 10 2 3 11 -1.1431056 -65.4951284 94 TORSION 10 2 3 12 0.9073552 51.9876229 95 TORSION 11 3 4 13 -0.8850463 -50.7094168 96 TORSION 11 3 4 14 1.1431029 65.4949744 97 TORSION 11 3 12 19 -1.0424251 -59.7265582 98 TORSION 11 3 12 21 1.0422088 59.7141683 99 TORSION 12 3 4 14 -0.9073612 -51.9879661 100 TORSION 13 4 5 15 0.9946312 56.9881686 101 TORSION 14 4 5 15 -1.0366338 -59.3947393 102 TORSION 14 4 5 16 0.9996720 57.2769856 103 TORSION 15 5 6 17 -0.9971531 -57.1326640 104 TORSION 15 5 6 18 1.0421308 59.7096945 105 TORSION 16 5 6 18 -0.9913211 -56.7985146 106 PLA.BEND 1 2 3 11 -0.1444438 -8.2760228 107 PLA.BEND 1 6 5 15 0.0441140 2.5275472 108 PLA.BEND 2 1 6 18 -0.0239993 -1.3750590 109 PLA.BEND 2 3 4 14 0.0424282 2.4309588 110 PLA.BEND 2 3 12 19 0.0383011 2.1944935 111 PLA.BEND 3 2 1 7 0.0411765 2.3592383 112 PLA.BEND 3 4 5 15 -0.0411325 -2.3567188 113 PLA.BEND 4 3 2 10 -0.0424537 -2.4324200 114 PLA.BEND 4 3 12 21 -0.0384771 -2.2045775 115 PLA.BEND 4 5 6 18 0.0239937 1.3747384 116 PLA.BEND 5 4 3 11 0.1444445 8.2760592 117 PLA.BEND 5 6 1 7 -0.0441361 -2.5288124 118 PLA.BEND 6 1 2 10 0.0232367 1.3313653 119 PLA.BEND 6 5 4 14 -0.0232204 -1.3304316 120 PLA.BEND 8 1 2 9 0.1039043 5.9532773 121 PLA.BEND 8 1 6 17 -0.1046841 -5.9979568 122 PLA.BEND 9 2 3 12 -0.1950291 -11.1743457 123 PLA.BEND 11 3 12 20 -0.0001075 -0.0061585 124 PLA.BEND 12 3 4 13 0.1907065 10.9266749 125 PLA.BEND 13 4 5 16 -0.1049152 -6.0111959 126 PLA.BEND 16 5 6 17 0.1046588 5.9965076 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 59.12%, TOTAL = 91.04% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 0.0E+00 TOLE = 0.0E+00 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 393911 WORDS. LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 5.92520464E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.96888E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6314 - H 17 Y, SHELL 82, AO 220 0.6277 - H 19 X, SHELL 90, AO 231 0.6277 - H 21 X, SHELL 98, AO 243 0.6159 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5773 - H 20 Y, SHELL 94, AO 238 0.5648 - C 3 XY, SHELL 18, AO 67 0.5615 - H 13 Y, SHELL 66, AO 196 0.5615 - H 9 Y, SHELL 48, AO 155 0.5564 - H 14 X, SHELL 70, AO 201 0.5564 - H 10 X, SHELL 52, AO 160 0.5562 - H 8 Y, SHELL 44, AO 149 0.5562 - H 16 Y, SHELL 78, AO 214 0.5546 - C 12 XY, SHELL 62, AO 189 0.5534 - H 15 X, SHELL 74, AO 207 0.5534 - H 7 X, SHELL 40, AO 142 0.5532 - C 6 XY, SHELL 36, AO 136 0.5361 - C 4 XY, SHELL 24, AO 90 0.5360 - C 2 XY, SHELL 12, AO 44 0.5166 - C 5 XY, SHELL 30, AO 113 0.5166 - C 1 XY, SHELL 6, AO 21 0.4718 - H 8 Z, SHELL 44, AO 150 0.4718 - H 16 Z, SHELL 78, AO 215 0.4482 - H 9 Z, SHELL 48, AO 156 0.4482 - H 13 Z, SHELL 66, AO 197 0.4238 - C 12 Y, SHELL 58, AO 172 0.4223 - C 6 X, SHELL 32, AO 118 0.4180 - C 12 Z, SHELL 58, AO 173 0.4167 - C 2 X, SHELL 8, AO 26 0.4167 - C 4 X, SHELL 20, AO 72 0.4145 - C 5 X, SHELL 26, AO 95 0.4145 - C 1 X, SHELL 2, AO 3 0.4127 - C 5 Z, SHELL 26, AO 97 0.4127 - C 1 Z, SHELL 2, AO 5 0.4116 - C 2 Y, SHELL 8, AO 27 0.4116 - C 4 Y, SHELL 20, AO 73 0.4110 - C 3 X, SHELL 14, AO 49 0.4108 - C 2 Z, SHELL 8, AO 28 0.4108 - C 4 Z, SHELL 20, AO 74 0.4105 - C 1 Y, SHELL 2, AO 4 0.4105 - C 5 Y, SHELL 26, AO 96 0.4102 - C 12 X, SHELL 58, AO 171 0.4088 - C 6 Z, SHELL 32, AO 120 0.4082 - C 6 Y, SHELL 32, AO 119 0.4078 - C 3 Y, SHELL 14, AO 50 0.4068 - C 3 Z, SHELL 14, AO 51 0.3635 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3094 - H 10 S, SHELL 49, AO 157 0.3094 - H 14 S, SHELL 67, AO 198 0.3081 - H 17 S, SHELL 79, AO 216 0.3068 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3066 - H 14 Z, SHELL 70, AO 203 0.3066 - H 10 Z, SHELL 52, AO 162 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3058 - H 16 S, SHELL 75, AO 210 0.3058 - H 8 S, SHELL 41, AO 145 0.3023 - H 11 S, SHELL 53, AO 163 0.2979 - C 6 YZ, SHELL 36, AO 138 0.2963 - C 1 XZ, SHELL 6, AO 22 0.2963 - C 5 XZ, SHELL 30, AO 114 0.2934 - H 20 Z, SHELL 94, AO 239 0.2932 - C 3 YZ, SHELL 18, AO 69 0.2909 - C 2 XZ, SHELL 12, AO 45 0.2909 - C 4 XZ, SHELL 24, AO 91 0.2883 - H 19 Z, SHELL 90, AO 233 0.2881 - H 21 Z, SHELL 98, AO 245 0.2647 - H 18 X, SHELL 86, AO 225 0.2444 - H 11 Z, SHELL 56, AO 168 0.2414 - C 1 YZ, SHELL 6, AO 23 0.2414 - C 5 YZ, SHELL 30, AO 115 0.2412 - C 12 XZ, SHELL 62, AO 190 0.2402 - C 2 YZ, SHELL 12, AO 46 0.2402 - C 4 YZ, SHELL 24, AO 92 0.2175 - C 3 XZ, SHELL 18, AO 68 0.2165 - H 11 X, SHELL 56, AO 166 0.2148 - C 6 XZ, SHELL 36, AO 137 0.2079 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2009 - C 12 YZ, SHELL 62, AO 191 0.2005 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1953 - H 20 X, SHELL 94, AO 237 0.1937 - H 15 Y, SHELL 74, AO 208 0.1937 - H 7 Y, SHELL 40, AO 143 0.1923 - H 10 Y, SHELL 52, AO 161 0.1923 - H 14 Y, SHELL 70, AO 202 0.1692 - H 17 X, SHELL 82, AO 219 0.1591 - H 9 X, SHELL 48, AO 154 0.1591 - H 13 X, SHELL 66, AO 195 0.1568 - H 16 X, SHELL 78, AO 213 0.1568 - H 8 X, SHELL 44, AO 148 0.1462 - C 12 ZZ, SHELL 62, AO 188 0.1370 - C 1 ZZ, SHELL 6, AO 20 0.1370 - C 5 ZZ, SHELL 30, AO 112 0.1340 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 4 ZZ, SHELL 24, AO 89 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1324 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1284 - C 6 ZZ, SHELL 36, AO 135 0.1193 - C 6 YY, SHELL 36, AO 134 0.1167 - C 3 YY, SHELL 18, AO 65 0.1158 - C 12 XX, SHELL 62, AO 186 0.1108 - C 12 YY, SHELL 62, AO 187 0.1101 - C 5 YY, SHELL 30, AO 111 0.1101 - C 1 YY, SHELL 6, AO 19 0.1101 - C 3 XX, SHELL 18, AO 64 0.1101 - C 2 YY, SHELL 12, AO 42 0.1101 - C 4 YY, SHELL 24, AO 88 0.1067 - C 6 XX, SHELL 36, AO 133 0.1032 - C 5 XX, SHELL 30, AO 110 0.1032 - C 1 XX, SHELL 6, AO 18 0.1023 - C 2 XX, SHELL 12, AO 41 0.1023 - C 4 XX, SHELL 24, AO 87 0.9471E-01 - C 3 Y, SHELL 15, AO 54 0.9353E-01 - C 6 Y, SHELL 33, AO 123 0.9026E-01 - C 12 S, SHELL 59, AO 174 0.8115E-01 - C 1 Z, SHELL 3, AO 9 0.8115E-01 - C 5 Z, SHELL 27, AO 101 0.7995E-01 - C 2 Z, SHELL 9, AO 32 0.7995E-01 - C 4 Z, SHELL 21, AO 78 0.7827E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7682E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7230E-01 - C 2 Y, SHELL 9, AO 31 0.7230E-01 - C 4 Y, SHELL 21, AO 77 0.7186E-01 - C 5 Y, SHELL 27, AO 100 0.7185E-01 - C 1 Y, SHELL 3, AO 8 0.6959E-01 - C 12 X, SHELL 59, AO 175 0.6914E-01 - C 2 X, SHELL 9, AO 30 0.6914E-01 - C 4 X, SHELL 21, AO 76 0.6869E-01 - C 6 Z, SHELL 33, AO 124 0.6837E-01 - C 3 S, SHELL 15, AO 52 0.6700E-01 - C 5 X, SHELL 27, AO 99 0.6700E-01 - C 1 X, SHELL 3, AO 7 0.6506E-01 - C 12 Z, SHELL 59, AO 177 0.6388E-01 - C 6 X, SHELL 33, AO 122 0.6168E-01 - C 12 Y, SHELL 59, AO 176 0.3103E-01 - C 12 Y, SHELL 60, AO 180 0.2814E-01 - H 19 S, SHELL 88, AO 229 0.2814E-01 - H 21 S, SHELL 96, AO 241 0.2671E-01 - H 20 S, SHELL 92, AO 235 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2315E-01 - H 15 S, SHELL 72, AO 205 0.2315E-01 - H 7 S, SHELL 38, AO 140 0.2269E-01 - H 10 S, SHELL 50, AO 158 0.2269E-01 - H 14 S, SHELL 68, AO 199 0.2215E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 16 S, SHELL 76, AO 211 0.2201E-01 - H 8 S, SHELL 42, AO 146 0.2158E-01 - C 12 Y, SHELL 61, AO 184 0.2149E-01 - H 9 S, SHELL 46, AO 152 0.2149E-01 - H 13 S, SHELL 64, AO 193 0.2118E-01 - C 12 Z, SHELL 60, AO 181 0.2117E-01 - C 12 X, SHELL 60, AO 179 0.1938E-01 - H 11 S, SHELL 54, AO 164 0.1654E-01 - C 5 X, SHELL 28, AO 103 0.1654E-01 - C 1 X, SHELL 4, AO 11 0.1502E-01 - C 4 X, SHELL 22, AO 80 0.1502E-01 - C 2 X, SHELL 10, AO 34 0.1485E-01 - C 6 Y, SHELL 34, AO 127 0.1412E-01 - C 6 X, SHELL 34, AO 126 0.1352E-01 - C 6 Z, SHELL 34, AO 128 0.1347E-01 - C 1 Z, SHELL 4, AO 13 0.1347E-01 - C 5 Z, SHELL 28, AO 105 0.1306E-01 - C 5 Y, SHELL 28, AO 104 0.1306E-01 - C 1 Y, SHELL 4, AO 12 0.1231E-01 - C 2 Z, SHELL 10, AO 36 0.1231E-01 - C 4 Z, SHELL 22, AO 82 0.1208E-01 - C 3 Y, SHELL 16, AO 58 0.1112E-01 - C 2 Y, SHELL 10, AO 35 0.1112E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9648E-02 - C 3 X, SHELL 16, AO 57 0.9370E-02 - C 3 Z, SHELL 16, AO 59 0.8653E-02 - H 20 S, SHELL 93, AO 236 0.8371E-02 - H 18 S, SHELL 85, AO 224 0.8264E-02 - H 15 S, SHELL 73, AO 206 0.8264E-02 - H 7 S, SHELL 39, AO 141 0.7633E-02 - H 17 S, SHELL 81, AO 218 0.6785E-02 - H 9 S, SHELL 47, AO 153 0.6785E-02 - H 13 S, SHELL 65, AO 194 0.6642E-02 - H 10 S, SHELL 51, AO 159 0.6642E-02 - H 14 S, SHELL 69, AO 200 0.5869E-02 - H 11 S, SHELL 55, AO 165 0.5867E-02 - H 16 S, SHELL 77, AO 212 0.5867E-02 - H 8 S, SHELL 43, AO 147 0.5204E-02 - C 6 X, SHELL 35, AO 130 0.4816E-02 - C 12 Z, SHELL 61, AO 185 0.3659E-02 - C 12 S, SHELL 60, AO 178 0.2846E-02 - C 12 X, SHELL 61, AO 183 0.2286E-02 - C 6 S, SHELL 34, AO 125 0.2155E-02 - C 2 S, SHELL 10, AO 33 0.2155E-02 - C 4 S, SHELL 22, AO 79 0.2138E-02 - C 5 S, SHELL 28, AO 102 0.2138E-02 - C 1 S, SHELL 4, AO 10 0.1945E-02 - C 5 X, SHELL 29, AO 107 0.1944E-02 - C 1 X, SHELL 5, AO 15 0.1748E-02 - C 3 S, SHELL 16, AO 56 0.1601E-02 - C 2 X, SHELL 11, AO 38 0.1600E-02 - C 4 X, SHELL 23, AO 84 0.1227E-02 - C 4 Y, SHELL 23, AO 85 0.1227E-02 - C 2 Y, SHELL 11, AO 39 0.1223E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 5 Y, SHELL 29, AO 108 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1071E-02 - C 5 Z, SHELL 29, AO 109 0.1071E-02 - C 1 Z, SHELL 5, AO 17 0.9826E-03 - C 3 X, SHELL 17, AO 61 0.8995E-03 - C 2 Z, SHELL 11, AO 40 0.8995E-03 - C 4 Z, SHELL 23, AO 86 0.8464E-03 - C 6 Y, SHELL 35, AO 131 0.6824E-03 - C 3 Z, SHELL 17, AO 63 0.5879E-03 - C 3 Y, SHELL 17, AO 62 0.1325E-03 - C 12 S, SHELL 61, AO 182 0.4304E-04 - C 4 S, SHELL 23, AO 83 0.4303E-04 - C 2 S, SHELL 11, AO 37 0.4271E-04 - C 5 S, SHELL 29, AO 106 0.4271E-04 - C 1 S, SHELL 5, AO 14 0.4078E-04 - C 6 S, SHELL 35, AO 129 0.3080E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 28 ORBITALS ARE OCCUPIED ( 7 CORE ORBITALS). 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A ...... END OF INITIAL ORBITAL SELECTION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.11 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 104.37%, TOTAL = 96.81% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 43689 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28941 INTEGRALS, CPU TIME= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 9 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 32 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 285 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 613 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1726 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 4401 II,JST,KST,LST = 9 1 1 1 NREC = 4 INTLOC = 2867 II,JST,KST,LST = 10 1 1 1 NREC = 8 INTLOC = 1646 II,JST,KST,LST = 11 1 1 1 NREC = 13 INTLOC = 1715 II,JST,KST,LST = 12 1 1 1 NREC = 20 INTLOC = 4048 II,JST,KST,LST = 13 1 1 1 NREC = 35 INTLOC = 907 II,JST,KST,LST = 14 1 1 1 NREC = 38 INTLOC = 2240 II,JST,KST,LST = 15 1 1 1 NREC = 52 INTLOC = 3203 II,JST,KST,LST = 16 1 1 1 NREC = 72 INTLOC = 1705 II,JST,KST,LST = 17 1 1 1 NREC = 97 INTLOC = 3871 II,JST,KST,LST = 18 1 1 1 NREC = 128 INTLOC = 442 II,JST,KST,LST = 19 1 1 1 NREC = 183 INTLOC = 978 II,JST,KST,LST = 20 1 1 1 NREC = 191 INTLOC = 2854 II,JST,KST,LST = 21 1 1 1 NREC = 233 INTLOC = 2519 II,JST,KST,LST = 22 1 1 1 NREC = 289 INTLOC = 1365 II,JST,KST,LST = 23 1 1 1 NREC = 357 INTLOC = 446 II,JST,KST,LST = 24 1 1 1 NREC = 431 INTLOC = 4165 II,JST,KST,LST = 25 1 1 1 NREC = 558 INTLOC = 3731 II,JST,KST,LST = 26 1 1 1 NREC = 578 INTLOC = 4444 II,JST,KST,LST = 27 1 1 1 NREC = 669 INTLOC = 1169 II,JST,KST,LST = 28 1 1 1 NREC = 791 INTLOC = 476 II,JST,KST,LST = 29 1 1 1 NREC = 929 INTLOC = 1120 II,JST,KST,LST = 30 1 1 1 NREC = 1091 INTLOC = 2275 II,JST,KST,LST = 31 1 1 1 NREC = 1349 INTLOC = 3549 II,JST,KST,LST = 32 1 1 1 NREC = 1391 INTLOC = 4859 II,JST,KST,LST = 33 1 1 1 NREC = 1571 INTLOC = 1287 II,JST,KST,LST = 34 1 1 1 NREC = 1801 INTLOC = 1578 II,JST,KST,LST = 35 1 1 1 NREC = 2064 INTLOC = 1926 II,JST,KST,LST = 36 1 1 1 NREC = 2350 INTLOC = 1783 II,JST,KST,LST = 37 1 1 1 NREC = 2810 INTLOC = 1388 II,JST,KST,LST = 38 1 1 1 NREC = 2871 INTLOC = 864 II,JST,KST,LST = 39 1 1 1 NREC = 2957 INTLOC = 1866 II,JST,KST,LST = 40 1 1 1 NREC = 3048 INTLOC = 482 II,JST,KST,LST = 41 1 1 1 NREC = 3276 INTLOC = 1653 II,JST,KST,LST = 42 1 1 1 NREC = 3359 INTLOC = 2130 II,JST,KST,LST = 43 1 1 1 NREC = 3459 INTLOC = 459 II,JST,KST,LST = 44 1 1 1 NREC = 3560 INTLOC = 4533 II,JST,KST,LST = 45 1 1 1 NREC = 3852 INTLOC = 1068 II,JST,KST,LST = 46 1 1 1 NREC = 3943 INTLOC = 3443 II,JST,KST,LST = 47 1 1 1 NREC = 4052 INTLOC = 4925 II,JST,KST,LST = 48 1 1 1 NREC = 4170 INTLOC = 4340 II,JST,KST,LST = 49 1 1 1 NREC = 4498 INTLOC = 4487 II,JST,KST,LST = 50 1 1 1 NREC = 4591 INTLOC = 1887 II,JST,KST,LST = 51 1 1 1 NREC = 4710 INTLOC = 3900 II,JST,KST,LST = 52 1 1 1 NREC = 4840 INTLOC = 3535 II,JST,KST,LST = 53 1 1 1 NREC = 5171 INTLOC = 1131 II,JST,KST,LST = 54 1 1 1 NREC = 5269 INTLOC = 999 II,JST,KST,LST = 55 1 1 1 NREC = 5399 INTLOC = 3293 II,JST,KST,LST = 56 1 1 1 NREC = 5540 INTLOC = 3327 II,JST,KST,LST = 57 1 1 1 NREC = 5895 INTLOC = 3704 II,JST,KST,LST = 58 1 1 1 NREC = 5987 INTLOC = 1290 II,JST,KST,LST = 59 1 1 1 NREC = 6402 INTLOC = 2740 II,JST,KST,LST = 60 1 1 1 NREC = 7005 INTLOC = 2474 II,JST,KST,LST = 61 1 1 1 NREC = 7712 INTLOC = 4099 II,JST,KST,LST = 62 1 1 1 NREC = 8484 INTLOC = 2226 II,JST,KST,LST = 63 1 1 1 NREC = 9569 INTLOC = 2972 II,JST,KST,LST = 64 1 1 1 NREC = 9732 INTLOC = 3453 II,JST,KST,LST = 65 1 1 1 NREC = 9945 INTLOC = 2045 II,JST,KST,LST = 66 1 1 1 NREC = 10174 INTLOC = 4678 II,JST,KST,LST = 67 1 1 1 NREC = 10775 INTLOC = 1353 II,JST,KST,LST = 68 1 1 1 NREC = 10936 INTLOC = 3505 II,JST,KST,LST = 69 1 1 1 NREC = 11162 INTLOC = 402 II,JST,KST,LST = 70 1 1 1 NREC = 11409 INTLOC = 572 II,JST,KST,LST = 71 1 1 1 NREC = 11986 INTLOC = 2949 II,JST,KST,LST = 72 1 1 1 NREC = 12142 INTLOC = 1388 II,JST,KST,LST = 73 1 1 1 NREC = 12370 INTLOC = 4317 II,JST,KST,LST = 74 1 1 1 NREC = 12636 INTLOC = 1892 II,JST,KST,LST = 75 1 1 1 NREC = 13206 INTLOC = 1089 II,JST,KST,LST = 76 1 1 1 NREC = 13423 INTLOC = 1453 II,JST,KST,LST = 77 1 1 1 NREC = 13700 INTLOC = 3775 II,JST,KST,LST = 78 1 1 1 NREC = 13998 INTLOC = 686 II,JST,KST,LST = 79 1 1 1 NREC = 14748 INTLOC = 702 II,JST,KST,LST = 80 1 1 1 NREC = 14965 INTLOC = 938 II,JST,KST,LST = 81 1 1 1 NREC = 15250 INTLOC = 2720 II,JST,KST,LST = 82 1 1 1 NREC = 15564 INTLOC = 3579 II,JST,KST,LST = 83 1 1 1 NREC = 16328 INTLOC = 3094 II,JST,KST,LST = 84 1 1 1 NREC = 16538 INTLOC = 4004 II,JST,KST,LST = 85 1 1 1 NREC = 16832 INTLOC = 3261 II,JST,KST,LST = 86 1 1 1 NREC = 17169 INTLOC = 2303 II,JST,KST,LST = 87 1 1 1 NREC = 17919 INTLOC = 2377 II,JST,KST,LST = 88 1 1 1 NREC = 18112 INTLOC = 3662 II,JST,KST,LST = 89 1 1 1 NREC = 18405 INTLOC = 3797 II,JST,KST,LST = 90 1 1 1 NREC = 18765 INTLOC = 941 II,JST,KST,LST = 91 1 1 1 NREC = 19461 INTLOC = 1693 II,JST,KST,LST = 92 1 1 1 NREC = 19715 INTLOC = 4565 II,JST,KST,LST = 93 1 1 1 NREC = 20080 INTLOC = 1790 II,JST,KST,LST = 94 1 1 1 NREC = 20479 INTLOC = 1466 II,JST,KST,LST = 95 1 1 1 NREC = 21419 INTLOC = 4060 II,JST,KST,LST = 96 1 1 1 NREC = 21655 INTLOC = 929 II,JST,KST,LST = 97 1 1 1 NREC = 21998 INTLOC = 2572 II,JST,KST,LST = 98 1 1 1 NREC = 22415 INTLOC = 3430 SCHWARZ INEQUALITY TEST SKIPPED 2606075 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350380462 70106 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.22 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 10.74 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 95.11%, TOTAL = 95.15% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 333.2020541977 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=T SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-06 SOSCF WILL OPTIMIZE 6076 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 455606 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -272.534261192 -272.534261192 4.348853984 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -273.252281091 -0.718019899 0.467051282 0.024069708 0.000000000 1.000000000 3 2 0 -273.292679129 -0.040398037 0.067261173 0.019091751 0.000000000 1.000000000 4 3 0 -273.304799849 -0.012120720 0.024586769 0.001753940 0.000000000 1.000000000 5 4 0 -273.305147134 -0.000347286 0.013703972 0.000487149 0.000000000 1.000000000 6 5 0 -273.305168837 -0.000021703 0.002892531 0.000115223 0.000000000 1.000000000 7 6 0 -273.305170453 -0.000001616 0.000368249 0.000037195 0.000000000 1.000000000 8 7 0 -273.305170575 -0.000000122 0.000312523 0.000009927 0.000000000 1.000000000 9 8 0 -273.305170582 -0.000000007 0.000072093 0.000001801 0.000000000 1.000000000 10 9 0 -273.305170582 0.000000000 0.000018892 0.000000512 0.000000000 1.000000000 11 10 0 -273.305170583 0.000000000 0.000003905 0.000000108 0.000000000 1.000000000 12 11 0 -273.305170583 0.000000000 0.000001974 0.000000031 0.000000000 1.000000000 13 12 0 -273.305170583 0.000000000 0.000000386 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 25.29 SECONDS ( 1.95 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.19 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051705825 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.2197 -11.2135 -11.2130 -11.2127 -11.2122 A A A A A 1 C 1 S 0.000594 -0.242193 -0.367513 0.260585 -0.163602 2 C 1 S 0.000495 -0.200276 -0.303941 0.215525 -0.135326 3 C 1 X -0.000006 -0.000003 -0.000003 0.000001 0.000020 4 C 1 Y 0.000002 -0.000025 -0.000010 -0.000021 -0.000003 5 C 1 Z 0.000009 -0.000002 0.000017 -0.000039 -0.000017 6 C 1 S 0.000055 -0.002290 -0.003230 0.002178 -0.001224 7 C 1 X 0.000049 -0.000148 -0.000164 0.000115 0.000247 8 C 1 Y 0.000000 -0.000464 -0.000036 -0.000243 0.000010 9 C 1 Z -0.000070 -0.000218 0.000162 -0.000332 -0.000310 10 C 1 S -0.000278 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0.568736 0.000162 0.372804 179 C 12 X -0.089642 0.103146 0.045019 0.000035 0.150254 180 C 12 Y 0.000001 0.000022 -0.000006 -0.115148 -0.000005 181 C 12 Z -0.092236 0.022894 0.143341 0.000012 0.166305 182 C 12 S -0.658044 0.395999 -1.289883 0.000327 -0.134383 183 C 12 X -0.115398 0.039413 -0.248329 0.000058 -0.040082 184 C 12 Y 0.000011 0.000014 -0.000006 -0.017429 0.000020 185 C 12 Z -0.163969 0.080124 -0.261887 0.000053 -0.050016 186 C 12 XX -0.081430 -0.166569 -0.168591 -0.000037 0.054501 187 C 12 YY -0.085469 -0.156931 -0.128870 -0.000027 0.110184 188 C 12 ZZ -0.092022 -0.163913 -0.138864 -0.000032 0.110597 189 C 12 XY -0.000001 0.000001 0.000005 -0.007721 0.000005 190 C 12 XZ 0.001180 -0.010288 -0.019338 -0.000009 -0.036955 191 C 12 YZ 0.000001 0.000001 -0.000001 -0.017461 -0.000001 192 H 13 S 0.006181 0.005593 -0.026507 0.032649 0.010215 193 H 13 S -0.044777 0.035783 0.000579 -0.136439 -0.077059 194 H 13 S -0.160426 -0.104210 0.074785 -0.222910 -0.042190 195 H 13 X -0.006577 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END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.62 , TOTAL = 36.1 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 28.57 , TOTAL = 39.6 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 89.67%, TOTAL = 91.19% Smallest alpha-alpha delta epsilon is: 0.48920391 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ # CORE ORBITALS = 7 # OCCUPIED ORBITALS = 21 # BASIS FUNCTIONS = 245 FIRST MP2 ENERGY/GRADIENT TEI HALF-TRANSFORMATION # OF WORDS AVAILABLE = 249999874 # OF WORDS USED = 4106276 THRESHOLD FOR KEEPING HALF-TRANSFORMED 2E-INTEGRALS = 1.000E-09 OPENING FILE DASORT WITH 1483 LOGICAL RECORDS OF 49152 WORDS DASORT WILL CONTAIN A MAXIMUM OF 1138944 PHYSICAL RECORDS EACH PHYSICAL RECORD WILL CONTAIN 64 WORDS 1299 HALF-TRANSFORMED INTEGRAL RECORDS WERE WRITTEN TO UNIT 20. DONE WITH FIRST MP2 GRADIENT TEI HALF-TRANFORMATION TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.43 , TOTAL = 58.5 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 22.90 , TOTAL = 62.5 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 97.95%, TOTAL = 93.67% SECOND MP2 ENERGY/GRADIENT TEI HALF-TRANSFORMATION # OF WORDS AVAILABLE = 249999874 # OF WORDS USED TOTALLY = 4551360 # OF WORDS USED FOR MP2 = 1324155 # OF WORDS USED FOR DM2 = 3227205 THRESHOLD FOR KEEPING HALF-TRANSFORMED DM2 ELEMENTS = 1.000E-09 OPENING FILE DAFL30 WITH 1404 LOGICAL RECORDS OF 65536 WORDS DAFL30 WILL CONTAIN A MAXIMUM OF 1437696 PHYSICAL RECORDS EACH PHYSICAL RECORD WILL CONTAIN 64 WORDS 1373 HALF-TRANSFORMED DM2 RECORDS WERE WRITTEN TO UNIT 30. DONE WITH SECOND MP2 GRADIENT TEI HALF-TRANFORMATION TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 7.02 , TOTAL = 65.5 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 127.29 , TOTAL = 189.7 SECONDS ( 3.2 MIN) CPU UTILIZATION: STEP = 5.52%, TOTAL = 34.53% RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051705825 E(1)= 0.0 E(2)= -1.0717285573 E(MP2)= -274.3768991398 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 65.6 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 190.0 SECONDS ( 3.2 MIN) CPU UTILIZATION: STEP = 11.71%, TOTAL = 34.50% ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1028.5968217168 TWO ELECTRON ENERGY = 422.0895969366 NUCLEAR REPULSION ENERGY = 333.2020541977 ------------------ TOTAL ENERGY = -273.3051705825 ELECTRON-ELECTRON POTENTIAL ENERGY = 422.0895969366 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1301.6005300250 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 333.2020541977 ------------------ TOTAL POTENTIAL ENERGY = -546.3088788907 TOTAL KINETIC ENERGY = 273.0037083082 VIRIAL RATIO (V/T) = 2.0011042424 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000046 0.369431 0.850817 0.427810 0.168440 2 0.003183 0.020446 0.153451 0.212224 0.918845 3 1.992277 -0.000069 -0.000002 0.001060 0.000040 4 0.003178 0.019993 0.150059 0.212406 0.776918 5 -0.000046 0.365176 0.845380 0.440165 0.135379 6 0.000008 1.224654 0.000066 0.706009 0.000182 7 0.000000 0.000031 0.000055 0.000027 0.000009 8 0.000001 0.000034 0.000043 0.000024 0.000006 9 -0.000001 0.000008 0.000009 0.000014 0.000042 10 -0.000003 0.000005 0.000009 0.000021 0.000053 11 0.000139 0.000002 0.000000 0.000004 0.000000 12 0.001324 0.000062 -0.000001 0.000074 -0.000004 13 -0.000001 0.000008 0.000009 0.000014 0.000035 14 -0.000003 0.000005 0.000009 0.000021 0.000045 15 0.000000 0.000031 0.000055 0.000028 0.000007 16 0.000001 0.000034 0.000042 0.000025 0.000005 17 0.000000 0.000069 0.000000 0.000030 0.000000 18 0.000000 0.000078 0.000000 0.000043 0.000000 19 -0.000004 0.000000 0.000000 0.000000 0.000000 20 -0.000001 0.000002 0.000000 0.000001 0.000000 21 -0.000004 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.183171 -0.000005 0.148217 0.181602 0.393869 2 0.691906 -0.000005 0.415962 0.065469 0.391209 3 0.004545 0.000953 0.005588 0.349083 0.036172 4 0.837501 -0.000006 0.414403 0.064561 0.391904 5 0.213569 -0.000005 0.148351 0.182924 0.394536 6 0.069046 0.000024 0.305367 0.473161 0.052192 7 0.000010 0.000000 0.015564 0.020076 0.046086 8 0.000008 0.000002 0.028319 0.014596 0.037272 9 0.000038 0.000000 0.026669 0.001196 0.037019 10 0.000039 0.000003 0.020778 0.003525 0.046706 11 0.000005 0.000010 0.037767 0.048878 0.000123 12 0.000042 1.998662 0.282561 0.376467 0.004712 13 0.000045 0.000000 0.026705 0.001203 0.036980 14 0.000047 0.000003 0.020788 0.003552 0.046684 15 0.000011 0.000000 0.015571 0.019998 0.046052 16 0.000009 0.000002 0.028298 0.014562 0.037220 17 0.000004 0.000000 0.019580 0.041211 0.000124 18 0.000004 0.000000 0.012799 0.047173 0.000131 19 0.000000 0.000122 0.006380 0.031051 0.000495 20 0.000001 0.000118 0.013946 0.028634 0.000020 21 0.000000 0.000122 0.006386 0.031078 0.000494 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.044845 0.296114 0.225153 0.149182 0.257790 2 0.196693 0.297457 0.105676 0.197214 0.179660 3 0.114283 0.125023 0.279909 0.224910 0.377682 4 0.196766 0.297281 0.105606 0.197154 0.180117 5 0.044936 0.296824 0.225032 0.149470 0.258010 6 0.174008 0.122714 0.365415 0.180610 0.127874 7 0.000302 0.076770 0.036389 0.010397 0.100923 8 0.000864 0.063202 0.046964 0.086447 0.001688 9 0.037221 0.059685 0.000401 0.093346 0.002258 10 0.023737 0.076609 0.009508 0.038373 0.050395 11 0.001905 0.000344 0.094485 0.077618 0.114489 12 0.723796 0.007154 0.132332 0.172154 0.079292 13 0.037202 0.059773 0.000398 0.093342 0.002246 14 0.023730 0.076725 0.009539 0.038363 0.050381 15 0.000301 0.076716 0.036440 0.010408 0.100894 16 0.000856 0.063108 0.047004 0.086494 0.001688 17 0.021212 0.000289 0.105183 0.089090 -0.000457 18 0.034492 0.000339 0.099695 0.009397 0.043802 19 0.108823 0.001923 0.018590 0.035194 0.008596 20 0.105165 0.000005 0.037679 0.025644 0.054077 21 0.108860 0.001943 0.018601 0.035195 0.008596 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.152604 0.198317 0.138918 0.166261 0.222627 2 0.201754 0.261373 0.194388 0.088467 0.084398 3 0.099053 0.140342 0.250565 0.123394 0.094560 4 0.202457 0.260456 0.194083 0.088395 0.084291 5 0.153266 0.197682 0.138855 0.167278 0.222994 6 0.338971 0.031572 0.288655 0.203440 0.188203 7 0.056770 0.016077 0.020193 0.083052 0.022390 8 0.021887 0.092865 0.027766 -0.000957 0.053233 9 0.009577 0.118225 0.080548 0.013931 0.007190 10 0.123907 0.020618 0.016288 0.045988 0.012580 11 0.057020 0.000311 0.031433 0.006452 0.000330 12 0.079132 0.246010 0.223247 0.466767 0.507815 13 0.009714 0.118046 0.080522 0.013935 0.007144 14 0.124045 0.020488 0.016274 0.046039 0.012554 15 0.056901 0.015926 0.020165 0.083061 0.022314 16 0.022034 0.092768 0.027803 -0.000975 0.053317 17 0.019613 0.000170 0.154681 0.002287 0.000856 18 0.207676 0.000077 0.013968 0.037198 0.000699 19 0.015113 0.083765 0.039619 0.047853 0.200572 20 0.033236 0.001160 0.002422 0.270101 0.001505 21 0.015269 0.083753 0.039605 0.048033 0.200429 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.349432 0.051994 0.327939 0.147383 0.198584 2 0.332602 0.064944 0.272551 0.088549 0.253381 3 0.015807 0.286113 0.119754 0.274485 0.061040 4 0.331868 0.064180 0.272985 0.087750 0.253098 5 0.348913 0.051302 0.328878 0.148668 0.196570 6 0.011807 0.349352 0.148002 0.359646 0.128828 7 0.152325 0.011604 0.014221 0.005245 0.000443 8 0.001249 0.017950 0.052973 0.066880 0.125245 9 0.001446 0.000059 0.022183 0.037241 0.179037 10 0.149042 0.032005 0.001805 0.000977 0.027277 11 0.000019 0.156638 0.000636 0.002870 0.000157 12 0.001134 0.288775 0.175069 0.323265 0.124407 13 0.001459 0.000058 0.022170 0.036670 0.179667 14 0.149059 0.031994 0.001820 0.001004 0.027254 15 0.152367 0.011514 0.014325 0.005262 0.000452 16 0.001266 0.017745 0.053147 0.067530 0.124678 17 0.000086 0.071785 0.000514 0.225070 0.000576 18 0.000022 0.203179 0.000744 0.000123 0.000540 19 0.000039 0.035731 0.084990 0.057999 0.058831 20 0.000018 0.216939 0.000668 0.005786 0.000691 21 0.000041 0.036138 0.084629 0.057596 0.059243 26 27 28 2.000000 2.000000 2.000000 1 0.167549 0.240763 0.199510 2 0.130387 0.236177 0.250238 3 0.219643 0.262266 0.318959 4 0.130338 0.236900 0.249903 5 0.167544 0.240593 0.199077 6 0.123483 0.175264 0.217594 7 0.027351 0.029925 0.120924 8 0.117836 0.005633 0.001434 9 0.133778 0.002765 0.002198 10 0.026877 0.027065 0.116815 11 0.021750 0.224381 0.001531 12 0.270512 0.037554 0.030830 13 0.133830 0.002757 0.002158 14 0.026899 0.026387 0.117221 15 0.027325 0.030718 0.120280 16 0.117872 0.005612 0.001473 17 0.105484 0.006602 0.000961 18 -0.000947 0.155074 0.001103 19 0.007488 0.007388 0.023935 20 0.037517 0.038602 0.000153 21 0.007484 0.007574 0.023701 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.10337 1.04639 2 C 1 S 0.89029 0.91077 3 C 1 X 0.19662 0.19389 4 C 1 Y 0.19617 0.19410 5 C 1 Z 0.19488 0.19361 6 C 1 S 0.70589 0.37372 7 C 1 X 0.51595 0.48210 8 C 1 Y 0.51737 0.48309 9 C 1 Z 0.52165 0.48648 10 C 1 S 0.48376 0.20741 11 C 1 X 0.29238 0.31613 12 C 1 Y 0.27905 0.29291 13 C 1 Z 0.24691 0.28405 14 C 1 S 0.09382 0.06017 15 C 1 X -0.02862 0.04425 16 C 1 Y -0.01354 0.05467 17 C 1 Z -0.01736 0.05470 18 C 1 XX 0.01424 0.14885 19 C 1 YY 0.01460 0.14996 20 C 1 ZZ 0.00970 0.14364 21 C 1 XY 0.00470 0.00910 22 C 1 XZ 0.01575 0.02609 23 C 1 YZ 0.02067 0.03641 24 C 2 S 1.10339 1.04644 25 C 2 S 0.89026 0.91076 26 C 2 X 0.19525 0.19260 27 C 2 Y 0.19563 0.19372 28 C 2 Z 0.19595 0.19474 29 C 2 S 0.70627 0.37558 30 C 2 X 0.51294 0.47998 31 C 2 Y 0.51513 0.48324 32 C 2 Z 0.52330 0.48771 33 C 2 S 0.48497 0.20609 34 C 2 X 0.29869 0.31514 35 C 2 Y 0.27660 0.29242 36 C 2 Z 0.23935 0.28049 37 C 2 S 0.10642 0.05966 38 C 2 X -0.02676 0.04810 39 C 2 Y 0.01691 0.05513 40 C 2 Z -0.00453 0.05742 41 C 2 XX 0.01341 0.14845 42 C 2 YY 0.01420 0.14979 43 C 2 ZZ 0.00970 0.14454 44 C 2 XY 0.00409 0.00853 45 C 2 XZ 0.01636 0.02758 46 C 2 YZ 0.02107 0.03725 47 C 3 S 1.10341 1.04641 48 C 3 S 0.89034 0.91066 49 C 3 X 0.19360 0.19227 50 C 3 Y 0.19293 0.19363 51 C 3 Z 0.19403 0.19346 52 C 3 S 0.70280 0.37702 53 C 3 X 0.51440 0.48365 54 C 3 Y 0.52579 0.49476 55 C 3 Z 0.51776 0.48738 56 C 3 S 0.50270 0.19872 57 C 3 X 0.30874 0.29486 58 C 3 Y 0.21534 0.26267 59 C 3 Z 0.26147 0.27778 60 C 3 S -0.34983 0.06104 61 C 3 X -0.01692 0.05126 62 C 3 Y -0.05232 0.06019 63 C 3 Z -0.02143 0.06109 64 C 3 XX 0.01306 0.14660 65 C 3 YY 0.01819 0.15428 66 C 3 ZZ 0.00867 0.14259 67 C 3 XY 0.00809 0.01611 68 C 3 XZ 0.02473 0.04230 69 C 3 YZ 0.02187 0.03550 70 C 4 S 1.10339 1.04644 71 C 4 S 0.89026 0.91076 72 C 4 X 0.19525 0.19260 73 C 4 Y 0.19563 0.19372 74 C 4 Z 0.19595 0.19475 75 C 4 S 0.70625 0.37558 76 C 4 X 0.51294 0.47998 77 C 4 Y 0.51512 0.48324 78 C 4 Z 0.52331 0.48772 79 C 4 S 0.48501 0.20609 80 C 4 X 0.29867 0.31514 81 C 4 Y 0.27686 0.29242 82 C 4 Z 0.23941 0.28048 83 C 4 S 0.10314 0.05965 84 C 4 X -0.02694 0.04810 85 C 4 Y 0.01736 0.05513 86 C 4 Z -0.00589 0.05742 87 C 4 XX 0.01340 0.14845 88 C 4 YY 0.01420 0.14979 89 C 4 ZZ 0.00969 0.14454 90 C 4 XY 0.00409 0.00853 91 C 4 XZ 0.01636 0.02758 92 C 4 YZ 0.02107 0.03725 93 C 5 S 1.10337 1.04639 94 C 5 S 0.89029 0.91077 95 C 5 X 0.19662 0.19389 96 C 5 Y 0.19617 0.19410 97 C 5 Z 0.19488 0.19361 98 C 5 S 0.70588 0.37372 99 C 5 X 0.51597 0.48210 100 C 5 Y 0.51737 0.48309 101 C 5 Z 0.52164 0.48649 102 C 5 S 0.48389 0.20741 103 C 5 X 0.29235 0.31613 104 C 5 Y 0.27919 0.29291 105 C 5 Z 0.24709 0.28406 106 C 5 S 0.09407 0.06017 107 C 5 X -0.02864 0.04425 108 C 5 Y -0.01217 0.05468 109 C 5 Z -0.01631 0.05471 110 C 5 XX 0.01424 0.14884 111 C 5 YY 0.01460 0.14996 112 C 5 ZZ 0.00969 0.14364 113 C 5 XY 0.00470 0.00910 114 C 5 XZ 0.01575 0.02609 115 C 5 YZ 0.02068 0.03641 116 C 6 S 1.10338 1.04641 117 C 6 S 0.89029 0.91079 118 C 6 X 0.19769 0.19398 119 C 6 Y 0.19375 0.19370 120 C 6 Z 0.19555 0.19341 121 C 6 S 0.70689 0.37488 122 C 6 X 0.51281 0.47530 123 C 6 Y 0.52828 0.49290 124 C 6 Z 0.51366 0.48200 125 C 6 S 0.48530 0.20805 126 C 6 X 0.34514 0.33770 127 C 6 Y 0.18964 0.26110 128 C 6 Z 0.27761 0.29382 129 C 6 S 0.17393 0.06037 130 C 6 X 0.01242 0.04664 131 C 6 Y -0.03522 0.05124 132 C 6 Z -0.00509 0.05237 133 C 6 XX 0.00934 0.14095 134 C 6 YY 0.01882 0.15712 135 C 6 ZZ 0.00847 0.14264 136 C 6 XY 0.00582 0.01172 137 C 6 XZ 0.01898 0.03398 138 C 6 YZ 0.01868 0.03010 139 H 7 S 0.26770 0.27288 140 H 7 S 0.52111 0.43082 141 H 7 S 0.05494 0.14482 142 H 7 X 0.00422 0.01343 143 H 7 Y 0.01168 0.02407 144 H 7 Z 0.00751 0.01833 145 H 8 S 0.26805 0.27496 146 H 8 S 0.52353 0.42704 147 H 8 S 0.04894 0.14049 148 H 8 X 0.01440 0.02812 149 H 8 Y 0.00357 0.01325 150 H 8 Z 0.00498 0.01536 151 H 9 S 0.26765 0.27417 152 H 9 S 0.52119 0.42698 153 H 9 S 0.05462 0.13953 154 H 9 X 0.01409 0.02770 155 H 9 Y 0.00348 0.01309 156 H 9 Z 0.00505 0.01524 157 H 10 S 0.26771 0.27260 158 H 10 S 0.52015 0.42813 159 H 10 S 0.06004 0.14235 160 H 10 X 0.00401 0.01314 161 H 10 Y 0.01164 0.02427 162 H 10 Z 0.00746 0.01827 163 H 11 S 0.26992 0.27623 164 H 11 S 0.52060 0.43058 165 H 11 S 0.06632 0.13706 166 H 11 X 0.01025 0.02234 167 H 11 Y 0.00345 0.01430 168 H 11 Z 0.00876 0.02034 169 C 12 S 1.10335 1.04635 170 C 12 S 0.89024 0.91078 171 C 12 X 0.19732 0.19457 172 C 12 Y 0.19873 0.19406 173 C 12 Z 0.19743 0.19361 174 C 12 S 0.70538 0.37191 175 C 12 X 0.51974 0.48677 176 C 12 Y 0.51270 0.47490 177 C 12 Z 0.51271 0.47734 178 C 12 S 0.48351 0.21983 179 C 12 X 0.25333 0.30072 180 C 12 Y 0.34049 0.34360 181 C 12 Z 0.28812 0.31969 182 C 12 S 0.25033 0.05769 183 C 12 X 0.00352 0.04378 184 C 12 Y 0.02381 0.05814 185 C 12 Z 0.01321 0.05683 186 C 12 XX 0.01301 0.15102 187 C 12 YY 0.00661 0.14078 188 C 12 ZZ 0.00113 0.13498 189 C 12 XY 0.00278 0.00659 190 C 12 XZ 0.01709 0.02905 191 C 12 YZ 0.01861 0.03293 192 H 13 S 0.26765 0.27417 193 H 13 S 0.52119 0.42698 194 H 13 S 0.05462 0.13953 195 H 13 X 0.01409 0.02770 196 H 13 Y 0.00348 0.01309 197 H 13 Z 0.00505 0.01525 198 H 14 S 0.26770 0.27260 199 H 14 S 0.52016 0.42813 200 H 14 S 0.05994 0.14236 201 H 14 X 0.00401 0.01314 202 H 14 Y 0.01164 0.02427 203 H 14 Z 0.00745 0.01826 204 H 15 S 0.26770 0.27288 205 H 15 S 0.52111 0.43082 206 H 15 S 0.05490 0.14482 207 H 15 X 0.00422 0.01343 208 H 15 Y 0.01168 0.02407 209 H 15 Z 0.00751 0.01833 210 H 16 S 0.26805 0.27496 211 H 16 S 0.52353 0.42704 212 H 16 S 0.04910 0.14049 213 H 16 X 0.01440 0.02812 214 H 16 Y 0.00357 0.01325 215 H 16 Z 0.00498 0.01536 216 H 17 S 0.26739 0.27403 217 H 17 S 0.52475 0.42742 218 H 17 S 0.05024 0.14154 219 H 17 X 0.01395 0.02688 220 H 17 Y 0.00357 0.01358 221 H 17 Z 0.00511 0.01538 222 H 18 S 0.26778 0.27271 223 H 18 S 0.52158 0.43077 224 H 18 S 0.05465 0.14522 225 H 18 X 0.00897 0.01944 226 H 18 Y 0.00365 0.01375 227 H 18 Z 0.01077 0.02238 228 H 19 S 0.26569 0.26998 229 H 19 S 0.52282 0.42726 230 H 19 S 0.06198 0.14919 231 H 19 X 0.00402 0.01318 232 H 19 Y 0.01193 0.02358 233 H 19 Z 0.00805 0.01815 234 H 20 S 0.26687 0.27110 235 H 20 S 0.52501 0.42447 236 H 20 S 0.05779 0.14618 237 H 20 X 0.01172 0.02415 238 H 20 Y 0.00422 0.01296 239 H 20 Z 0.00848 0.01935 240 H 21 S 0.26571 0.26999 241 H 21 S 0.52277 0.42726 242 H 21 S 0.06228 0.14919 243 H 21 X 0.00402 0.01319 244 H 21 Y 0.01193 0.02358 245 H 21 Z 0.00806 0.01816 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.7068921 2 -0.1017010 5.9273547 3 -0.0426594 0.0094020 5.3138048 4 0.1196030 -0.0777141 -0.0130571 5.9462682 5 -0.1576909 0.1109354 -0.0346241 -0.1022304 5.6904837 6 -0.0437881 -0.1227699 0.0987727 -0.1310830 -0.0234419 7 0.4343362 -0.0523617 0.0227238 -0.0055196 0.0142106 8 0.5753637 -0.0839586 -0.0097063 0.0051737 -0.0212041 9 -0.0310398 0.4788505 -0.0526629 -0.0261914 0.0145243 10 -0.0544843 0.4409934 -0.0298745 0.0135752 -0.0062577 11 -0.0036239 -0.0315585 0.4230856 -0.0301796 -0.0036303 12 -0.0457602 -0.1301376 0.2312025 -0.1287286 -0.0454346 13 0.0138386 -0.0270542 -0.0482645 0.4765861 -0.0325094 14 -0.0055952 0.0140723 -0.0279720 0.4422134 -0.0532337 15 0.0127224 -0.0059143 0.0223526 -0.0540183 0.4315974 16 -0.0224315 0.0045759 -0.0075513 -0.0856319 0.5727969 17 -0.0489280 -0.0459079 0.0227106 -0.0458712 -0.0476461 18 -0.0465673 0.0283182 -0.0149443 0.0287388 -0.0448116 19 -0.0034816 0.0380709 -0.0529864 -0.0323388 0.0120083 20 -0.0094691 -0.0353569 0.0312080 -0.0347078 -0.0092104 21 0.0127348 -0.0295412 -0.0635238 0.0396584 -0.0033086 6 7 8 9 10 6 5.7616699 7 -0.0370769 0.5488245 8 -0.0748099 -0.0345464 0.5274800 9 -0.0191716 -0.0073271 0.0048616 0.5343306 10 0.0114664 -0.0040489 -0.0062030 -0.0280759 0.5398119 11 0.0061293 -0.0001365 -0.0001937 -0.0070970 -0.0038051 12 0.0803590 -0.0008362 -0.0138228 0.0040951 -0.0046781 13 -0.0172710 -0.0001781 -0.0001281 0.0008019 -0.0001111 14 0.0088380 0.0000999 -0.0001224 -0.0001183 -0.0002728 15 -0.0315847 -0.0002034 -0.0003241 -0.0001733 0.0001020 16 -0.0707253 -0.0003341 0.0005487 -0.0001275 -0.0001164 17 0.5355404 -0.0070055 0.0049494 0.0012205 -0.0002070 18 0.4198624 -0.0035479 -0.0058369 -0.0002627 -0.0002097 19 -0.0068042 0.0000248 0.0001332 -0.0003103 -0.0003115 20 0.0289892 0.0001685 -0.0047922 -0.0003510 0.0003367 21 -0.0069506 -0.0001072 0.0006011 0.0003064 0.0033733 11 12 13 14 15 11 0.5659201 12 -0.0203572 5.3740067 13 -0.0072308 0.0031870 0.5344302 14 -0.0039047 -0.0068719 -0.0281991 0.5392371 15 -0.0001318 -0.0001306 -0.0072302 -0.0040010 0.5491356 16 -0.0002022 -0.0142782 0.0048829 -0.0062522 -0.0343099 17 -0.0003124 -0.0043911 0.0011752 -0.0001919 -0.0071366 18 0.0001158 -0.0005346 -0.0002726 -0.0002040 -0.0037100 19 -0.0052062 0.4280123 0.0003004 0.0033598 -0.0001077 20 0.0065057 0.4155150 -0.0003558 0.0003355 0.0001625 21 -0.0048917 0.4327288 -0.0003090 -0.0002920 0.0000242 16 17 18 19 20 16 0.5278769 17 0.0049096 0.5342471 18 -0.0059204 -0.0319572 0.5490343 19 0.0005912 0.0000260 0.0000027 0.5503994 20 -0.0048185 -0.0002295 0.0001162 -0.0333278 0.5565423 21 0.0001367 0.0000261 0.0000021 -0.0235587 -0.0331724 21 21 0.5508271 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.258270 -0.258270 6.192481 -0.192481 2 C 6.308597 -0.308597 6.195371 -0.195371 3 C 5.777436 0.222564 6.184220 -0.184220 4 C 6.304545 -0.304545 6.195368 -0.195368 5 C 6.261323 -0.261323 6.192512 -0.192512 6 C 6.366150 -0.366150 6.191175 -0.191175 7 H 0.867159 0.132841 0.904346 0.095654 8 H 0.863463 0.136537 0.899223 0.100777 9 H 0.866082 0.133918 0.896719 0.103281 10 H 0.871003 0.128997 0.898763 0.101237 11 H 0.879295 0.120705 0.900858 0.099142 12 C 6.553145 -0.553145 6.245906 -0.245906 13 H 0.866088 0.133912 0.896720 0.103280 14 H 0.870925 0.129075 0.898762 0.101238 15 H 0.867121 0.132879 0.904348 0.095652 16 H 0.863620 0.136380 0.899221 0.100779 17 H 0.865020 0.134980 0.898823 0.101177 18 H 0.867411 0.132589 0.904273 0.095727 19 H 0.874496 0.125504 0.901351 0.098649 20 H 0.874088 0.125912 0.898205 0.101795 21 H 0.874764 0.125236 0.901354 0.098646 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.530 0.816 1 3 2.551 -0.087 1 5 2.524 -0.073 1 6 1.529 0.823 1 7 1.097 1.007 1 8 1.097 1.136 1 17 2.154 -0.052 2 3 1.535 0.882 2 8 2.169 -0.072 2 9 1.099 1.062 2 10 1.098 1.016 2 12 2.543 -0.089 3 4 1.535 0.880 3 5 2.551 -0.087 3 11 1.099 0.952 3 12 1.530 0.908 4 5 1.530 0.815 4 12 2.543 -0.090 4 13 1.099 1.061 4 14 1.098 1.017 4 16 2.169 -0.073 5 6 1.529 0.825 5 15 1.097 1.006 5 16 1.097 1.133 6 8 2.158 -0.066 6 16 2.158 -0.062 6 17 1.099 1.115 6 18 1.097 0.995 12 19 1.095 1.013 12 20 1.093 0.988 12 21 1.095 1.016 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.514 3.514 0.000 2 C 3.470 3.470 0.000 3 C 3.282 3.282 0.000 4 C 3.462 3.462 0.000 5 C 3.516 3.516 0.000 6 C 3.600 3.600 0.000 7 H 0.941 0.941 0.000 8 H 0.956 0.956 0.000 9 H 0.956 0.956 0.000 10 H 0.955 0.955 0.000 11 H 0.952 0.952 0.000 12 C 3.807 3.807 0.000 13 H 0.955 0.955 0.000 14 H 0.955 0.955 0.000 15 H 0.941 0.941 0.000 16 H 0.956 0.956 0.000 17 H 0.953 0.953 0.000 18 H 0.939 0.939 0.000 19 H 0.946 0.946 0.000 20 H 0.944 0.944 0.000 21 H 0.946 0.946 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000015 0.000000 -0.000011 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.055140 0.000042 0.010496 0.056130 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 65.6 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 1.95 , TOTAL = 192.0 SECONDS ( 3.2 MIN) CPU UTILIZATION: STEP = 1.60%, TOTAL = 34.17% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 65.6 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.56 , TOTAL = 192.5 SECONDS ( 3.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 34.07% --------------------- CPHF FOR MP2 GRADIENT --------------------- -MP2- LAGRANGIAN TOOK = 12.808 SECONDS ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... MAXIMUM RESPONSE VECTOR ERROR= 1.458718E-03 MAXIMUM RESPONSE VECTOR ERROR= 7.815579E-04 MAXIMUM RESPONSE VECTOR ERROR= 2.270994E-04 MAXIMUM RESPONSE VECTOR ERROR= 1.222461E-05 MAXIMUM RESPONSE VECTOR ERROR= 3.774653E-06 MAXIMUM RESPONSE VECTOR ERROR= 5.527550E-07 MAXIMUM RESPONSE VECTOR ERROR= 2.113671E-07 MAXIMUM RESPONSE VECTOR ERROR= 3.865121E-08 MAXIMUM RESPONSE VECTOR ERROR= 1.768839E-08 MAXIMUM RESPONSE VECTOR ERROR= 2.445376E-09 MAXIMUM RESPONSE VECTOR ERROR= 5.752397E-10 ..... 12 ITERATIONS CARRIED OUT ..... -MP2- CPHF EQUATIONS TOOK = 34.991 SECONDS -MP2- W2(OCC,OCC) TOOK = 1.981 SECONDS ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 49.78 , TOTAL = 115.4 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 366.51 , TOTAL = 559.0 SECONDS ( 9.3 MIN) CPU UTILIZATION: STEP = 13.58%, TOTAL = 20.64% MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9845 1.9819 1.9811 1.9791 1.9757 1.9750 1.9718 1.9680 1.9674 1.9670 1.9653 1.9652 1.9649 1.9640 1.9630 1.9586 1.9572 1.9538 1.9531 1.9517 1.9516 0.0265 0.0259 0.0253 0.0251 0.0242 0.0225 0.0223 0.0201 0.0194 0.0189 0.0182 0.0181 0.0178 0.0175 0.0174 0.0167 0.0160 0.0152 0.0148 0.0148 0.0137 0.0124 0.0117 0.0115 0.0111 0.0109 0.0106 0.0106 0.0090 0.0088 0.0086 0.0079 0.0078 0.0074 0.0074 0.0072 0.0067 0.0059 0.0058 0.0057 0.0056 0.0053 0.0045 0.0038 0.0035 0.0035 0.0034 0.0034 0.0032 0.0028 0.0028 0.0026 0.0024 0.0023 0.0022 0.0021 0.0021 0.0019 0.0019 0.0019 0.0018 0.0017 0.0017 0.0016 0.0016 0.0015 0.0015 0.0014 0.0014 0.0013 0.0013 0.0013 0.0013 0.0013 0.0012 0.0012 0.0012 0.0012 0.0011 0.0011 0.0011 0.0011 0.0011 0.0010 0.0010 0.0009 0.0008 0.0008 0.0008 0.0008 0.0008 0.0008 0.0008 0.0007 0.0007 0.0007 0.0007 0.0007 0.0006 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0004 0.0004 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0001-0.0001 THERE ARE 55.2999 ELECTRONS IN PRINCIPAL NATURAL ORBITALS. THERE ARE 0.7001 ELECTRONS IN SECONDARY NATURAL ORBITALS. MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ------------------------------------------------- MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION ------------------------------------------------- ------------------------------ properties for the MP2 density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1028.0681693160 TWO ELECTRON ENERGY = 420.4892159785 NUCLEAR REPULSION ENERGY = 333.2020541977 ------------------ TOTAL ENERGY = -274.3768991398 ELECTRON-ELECTRON POTENTIAL ENERGY = 420.4892159785 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1302.1971768622 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 333.2020541977 ------------------ TOTAL POTENTIAL ENERGY = -548.5059066860 TOTAL KINETIC ENERGY = 274.1290075462 VIRIAL RATIO (V/T) = 2.0009042881 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000046 0.369431 0.850817 0.427810 0.168440 2 0.003183 0.020446 0.153451 0.212224 0.918845 3 1.992277 -0.000069 -0.000002 0.001060 0.000040 4 0.003178 0.019993 0.150059 0.212406 0.776918 5 -0.000046 0.365176 0.845380 0.440165 0.135379 6 0.000008 1.224654 0.000066 0.706009 0.000182 7 0.000000 0.000031 0.000055 0.000027 0.000009 8 0.000001 0.000034 0.000043 0.000024 0.000006 9 -0.000001 0.000008 0.000009 0.000014 0.000042 10 -0.000003 0.000005 0.000009 0.000021 0.000053 11 0.000139 0.000002 0.000000 0.000004 0.000000 12 0.001324 0.000062 -0.000001 0.000074 -0.000004 13 -0.000001 0.000008 0.000009 0.000014 0.000035 14 -0.000003 0.000005 0.000009 0.000021 0.000045 15 0.000000 0.000031 0.000055 0.000028 0.000007 16 0.000001 0.000034 0.000042 0.000025 0.000005 17 0.000000 0.000069 0.000000 0.000030 0.000000 18 0.000000 0.000078 0.000000 0.000043 0.000000 19 -0.000004 0.000000 0.000000 0.000000 0.000000 20 -0.000001 0.000002 0.000000 0.000001 0.000000 21 -0.000004 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.183171 -0.000005 0.148217 0.181602 0.393869 2 0.691906 -0.000005 0.415962 0.065469 0.391209 3 0.004545 0.000953 0.005588 0.349083 0.036172 4 0.837501 -0.000006 0.414403 0.064561 0.391904 5 0.213569 -0.000005 0.148351 0.182924 0.394536 6 0.069046 0.000024 0.305367 0.473161 0.052192 7 0.000010 0.000000 0.015564 0.020076 0.046086 8 0.000008 0.000002 0.028319 0.014596 0.037272 9 0.000038 0.000000 0.026669 0.001196 0.037019 10 0.000039 0.000003 0.020778 0.003525 0.046706 11 0.000005 0.000010 0.037767 0.048878 0.000123 12 0.000042 1.998662 0.282561 0.376467 0.004712 13 0.000045 0.000000 0.026705 0.001203 0.036980 14 0.000047 0.000003 0.020788 0.003552 0.046684 15 0.000011 0.000000 0.015571 0.019998 0.046052 16 0.000009 0.000002 0.028298 0.014562 0.037220 17 0.000004 0.000000 0.019580 0.041211 0.000124 18 0.000004 0.000000 0.012799 0.047173 0.000131 19 0.000000 0.000122 0.006380 0.031051 0.000495 20 0.000001 0.000118 0.013946 0.028634 0.000020 21 0.000000 0.000122 0.006386 0.031078 0.000494 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.044845 0.296114 0.225153 0.149182 0.257790 2 0.196693 0.297457 0.105676 0.197214 0.179660 3 0.114283 0.125023 0.279909 0.224910 0.377682 4 0.196766 0.297281 0.105606 0.197154 0.180117 5 0.044936 0.296824 0.225032 0.149470 0.258010 6 0.174008 0.122714 0.365415 0.180610 0.127874 7 0.000302 0.076770 0.036389 0.010397 0.100923 8 0.000864 0.063202 0.046964 0.086447 0.001688 9 0.037221 0.059685 0.000401 0.093346 0.002258 10 0.023737 0.076609 0.009508 0.038373 0.050395 11 0.001905 0.000344 0.094485 0.077618 0.114489 12 0.723796 0.007154 0.132332 0.172154 0.079292 13 0.037202 0.059773 0.000398 0.093342 0.002246 14 0.023730 0.076725 0.009539 0.038363 0.050381 15 0.000301 0.076716 0.036440 0.010408 0.100894 16 0.000856 0.063108 0.047004 0.086494 0.001688 17 0.021212 0.000289 0.105183 0.089090 -0.000457 18 0.034492 0.000339 0.099695 0.009397 0.043802 19 0.108823 0.001923 0.018590 0.035194 0.008596 20 0.105165 0.000005 0.037679 0.025644 0.054077 21 0.108860 0.001943 0.018601 0.035195 0.008596 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.152604 0.198317 0.138918 0.166261 0.222627 2 0.201754 0.261373 0.194388 0.088467 0.084398 3 0.099053 0.140342 0.250565 0.123394 0.094560 4 0.202457 0.260456 0.194083 0.088395 0.084291 5 0.153266 0.197682 0.138855 0.167278 0.222994 6 0.338971 0.031572 0.288655 0.203440 0.188203 7 0.056770 0.016077 0.020193 0.083052 0.022390 8 0.021887 0.092865 0.027766 -0.000957 0.053233 9 0.009577 0.118225 0.080548 0.013931 0.007190 10 0.123907 0.020618 0.016288 0.045988 0.012580 11 0.057020 0.000311 0.031433 0.006452 0.000330 12 0.079132 0.246010 0.223247 0.466767 0.507815 13 0.009714 0.118046 0.080522 0.013935 0.007144 14 0.124045 0.020488 0.016274 0.046039 0.012554 15 0.056901 0.015926 0.020165 0.083061 0.022314 16 0.022034 0.092768 0.027803 -0.000975 0.053317 17 0.019613 0.000170 0.154681 0.002287 0.000856 18 0.207676 0.000077 0.013968 0.037198 0.000699 19 0.015113 0.083765 0.039619 0.047853 0.200572 20 0.033236 0.001160 0.002422 0.270101 0.001505 21 0.015269 0.083753 0.039605 0.048033 0.200429 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.349432 0.051994 0.327939 0.147383 0.198584 2 0.332602 0.064944 0.272551 0.088549 0.253381 3 0.015807 0.286113 0.119754 0.274485 0.061040 4 0.331868 0.064180 0.272985 0.087750 0.253098 5 0.348913 0.051302 0.328878 0.148668 0.196570 6 0.011807 0.349352 0.148002 0.359646 0.128828 7 0.152325 0.011604 0.014221 0.005245 0.000443 8 0.001249 0.017950 0.052973 0.066880 0.125245 9 0.001446 0.000059 0.022183 0.037241 0.179037 10 0.149042 0.032005 0.001805 0.000977 0.027277 11 0.000019 0.156638 0.000636 0.002870 0.000157 12 0.001134 0.288775 0.175069 0.323265 0.124407 13 0.001459 0.000058 0.022170 0.036670 0.179667 14 0.149059 0.031994 0.001820 0.001004 0.027254 15 0.152367 0.011514 0.014325 0.005262 0.000452 16 0.001266 0.017745 0.053147 0.067530 0.124678 17 0.000086 0.071785 0.000514 0.225070 0.000576 18 0.000022 0.203179 0.000744 0.000123 0.000540 19 0.000039 0.035731 0.084990 0.057999 0.058831 20 0.000018 0.216939 0.000668 0.005786 0.000691 21 0.000041 0.036138 0.084629 0.057596 0.059243 26 27 28 2.000000 2.000000 2.000000 1 0.167549 0.240763 0.199510 2 0.130387 0.236177 0.250238 3 0.219643 0.262266 0.318959 4 0.130338 0.236900 0.249903 5 0.167544 0.240593 0.199077 6 0.123483 0.175264 0.217594 7 0.027351 0.029925 0.120924 8 0.117836 0.005633 0.001434 9 0.133778 0.002765 0.002198 10 0.026877 0.027065 0.116815 11 0.021750 0.224381 0.001531 12 0.270512 0.037554 0.030830 13 0.133830 0.002757 0.002158 14 0.026899 0.026387 0.117221 15 0.027325 0.030718 0.120280 16 0.117872 0.005612 0.001473 17 0.105484 0.006602 0.000961 18 -0.000947 0.155074 0.001103 19 0.007488 0.007388 0.023935 20 0.037517 0.038602 0.000153 21 0.007484 0.007574 0.023701 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.10320 1.04647 2 C 1 S 0.88975 0.91073 3 C 1 X 0.20597 0.20222 4 C 1 Y 0.20424 0.20104 5 C 1 Z 0.20229 0.19969 6 C 1 S 0.72494 0.38208 7 C 1 X 0.51201 0.47556 8 C 1 Y 0.50908 0.47381 9 C 1 Z 0.50901 0.47552 10 C 1 S 0.47745 0.20633 11 C 1 X 0.29674 0.31691 12 C 1 Y 0.28297 0.29394 13 C 1 Z 0.25413 0.28668 14 C 1 S 0.06425 0.06086 15 C 1 X -0.01980 0.04609 16 C 1 Y -0.00478 0.05664 17 C 1 Z -0.01534 0.05645 18 C 1 XX 0.01280 0.14881 19 C 1 YY 0.01236 0.14923 20 C 1 ZZ 0.00841 0.14378 21 C 1 XY 0.00922 0.01378 22 C 1 XZ 0.01708 0.02810 23 C 1 YZ 0.02169 0.03814 24 C 2 S 1.10322 1.04654 25 C 2 S 0.88971 0.91072 26 C 2 X 0.20453 0.20089 27 C 2 Y 0.20350 0.20045 28 C 2 Z 0.20336 0.20083 29 C 2 S 0.72601 0.38443 30 C 2 X 0.50904 0.47335 31 C 2 Y 0.50631 0.47343 32 C 2 Z 0.51047 0.47673 33 C 2 S 0.47878 0.20512 34 C 2 X 0.30140 0.31548 35 C 2 Y 0.27886 0.29331 36 C 2 Z 0.24774 0.28312 37 C 2 S 0.10925 0.06045 38 C 2 X -0.01589 0.05010 39 C 2 Y 0.01894 0.05727 40 C 2 Z -0.00117 0.05931 41 C 2 XX 0.01205 0.14862 42 C 2 YY 0.01200 0.14921 43 C 2 ZZ 0.00851 0.14483 44 C 2 XY 0.00870 0.01330 45 C 2 XZ 0.01758 0.02945 46 C 2 YZ 0.02203 0.03903 47 C 3 S 1.10325 1.04652 48 C 3 S 0.88977 0.91062 49 C 3 X 0.20254 0.20017 50 C 3 Y 0.19981 0.19903 51 C 3 Z 0.20189 0.20013 52 C 3 S 0.72220 0.38591 53 C 3 X 0.50748 0.47560 54 C 3 Y 0.50791 0.48130 55 C 3 Z 0.50666 0.47730 56 C 3 S 0.49458 0.19787 57 C 3 X 0.30969 0.29583 58 C 3 Y 0.22601 0.26676 59 C 3 Z 0.26956 0.27932 60 C 3 S -0.34047 0.06165 61 C 3 X -0.01276 0.05239 62 C 3 Y -0.04992 0.06170 63 C 3 Z -0.01275 0.06289 64 C 3 XX 0.01129 0.14651 65 C 3 YY 0.01488 0.15284 66 C 3 ZZ 0.00874 0.14386 67 C 3 XY 0.01328 0.02177 68 C 3 XZ 0.02524 0.04381 69 C 3 YZ 0.02195 0.03706 70 C 4 S 1.10322 1.04654 71 C 4 S 0.88971 0.91072 72 C 4 X 0.20453 0.20089 73 C 4 Y 0.20351 0.20045 74 C 4 Z 0.20336 0.20083 75 C 4 S 0.72599 0.38443 76 C 4 X 0.50904 0.47335 77 C 4 Y 0.50630 0.47343 78 C 4 Z 0.51048 0.47673 79 C 4 S 0.47883 0.20511 80 C 4 X 0.30138 0.31548 81 C 4 Y 0.27911 0.29331 82 C 4 Z 0.24783 0.28311 83 C 4 S 0.10549 0.06044 84 C 4 X -0.01606 0.05009 85 C 4 Y 0.01946 0.05728 86 C 4 Z -0.00274 0.05930 87 C 4 XX 0.01205 0.14862 88 C 4 YY 0.01199 0.14921 89 C 4 ZZ 0.00851 0.14483 90 C 4 XY 0.00870 0.01330 91 C 4 XZ 0.01758 0.02945 92 C 4 YZ 0.02203 0.03903 93 C 5 S 1.10320 1.04647 94 C 5 S 0.88975 0.91073 95 C 5 X 0.20596 0.20222 96 C 5 Y 0.20424 0.20104 97 C 5 Z 0.20229 0.19969 98 C 5 S 0.72493 0.38208 99 C 5 X 0.51201 0.47556 100 C 5 Y 0.50908 0.47382 101 C 5 Z 0.50900 0.47553 102 C 5 S 0.47758 0.20634 103 C 5 X 0.29672 0.31692 104 C 5 Y 0.28311 0.29394 105 C 5 Z 0.25430 0.28669 106 C 5 S 0.06485 0.06085 107 C 5 X -0.01984 0.04609 108 C 5 Y -0.00338 0.05665 109 C 5 Z -0.01423 0.05645 110 C 5 XX 0.01280 0.14881 111 C 5 YY 0.01236 0.14923 112 C 5 ZZ 0.00841 0.14378 113 C 5 XY 0.00922 0.01379 114 C 5 XZ 0.01708 0.02810 115 C 5 YZ 0.02169 0.03814 116 C 6 S 1.10321 1.04650 117 C 6 S 0.88975 0.91074 118 C 6 X 0.20851 0.20400 119 C 6 Y 0.19974 0.19811 120 C 6 Z 0.20363 0.20042 121 C 6 S 0.72596 0.38326 122 C 6 X 0.51534 0.47233 123 C 6 Y 0.50854 0.47810 124 C 6 Z 0.50630 0.47314 125 C 6 S 0.47919 0.20697 126 C 6 X 0.34322 0.33630 127 C 6 Y 0.20200 0.26573 128 C 6 Z 0.28146 0.29459 129 C 6 S 0.16047 0.06116 130 C 6 X 0.01589 0.04870 131 C 6 Y -0.03087 0.05254 132 C 6 Z 0.00177 0.05440 133 C 6 XX 0.00879 0.14157 134 C 6 YY 0.01500 0.15510 135 C 6 ZZ 0.00827 0.14348 136 C 6 XY 0.01053 0.01671 137 C 6 XZ 0.02043 0.03570 138 C 6 YZ 0.01900 0.03172 139 H 7 S 0.26425 0.26650 140 H 7 S 0.49449 0.41795 141 H 7 S 0.06366 0.14565 142 H 7 X 0.00591 0.01594 143 H 7 Y 0.01154 0.02695 144 H 7 Z 0.00843 0.02109 145 H 8 S 0.26459 0.26825 146 H 8 S 0.49473 0.41400 147 H 8 S 0.06210 0.14181 148 H 8 X 0.01356 0.03090 149 H 8 Y 0.00544 0.01579 150 H 8 Z 0.00660 0.01802 151 H 9 S 0.26404 0.26739 152 H 9 S 0.49312 0.41371 153 H 9 S 0.06630 0.14064 154 H 9 X 0.01332 0.03053 155 H 9 Y 0.00536 0.01565 156 H 9 Z 0.00659 0.01791 157 H 10 S 0.26416 0.26604 158 H 10 S 0.49296 0.41525 159 H 10 S 0.07093 0.14345 160 H 10 X 0.00575 0.01565 161 H 10 Y 0.01152 0.02717 162 H 10 Z 0.00836 0.02103 163 H 11 S 0.26592 0.26914 164 H 11 S 0.49216 0.41738 165 H 11 S 0.07702 0.13834 166 H 11 X 0.01037 0.02519 167 H 11 Y 0.00533 0.01709 168 H 11 Z 0.00930 0.02340 169 C 12 S 1.10316 1.04642 170 C 12 S 0.88972 0.91073 171 C 12 X 0.20433 0.20028 172 C 12 Y 0.20905 0.20351 173 C 12 Z 0.20618 0.20131 174 C 12 S 0.72427 0.37990 175 C 12 X 0.50805 0.47537 176 C 12 Y 0.51468 0.47155 177 C 12 Z 0.50858 0.47055 178 C 12 S 0.48080 0.21843 179 C 12 X 0.25957 0.30304 180 C 12 Y 0.34142 0.34250 181 C 12 Z 0.29280 0.31993 182 C 12 S 0.24747 0.05858 183 C 12 X 0.00576 0.04607 184 C 12 Y 0.02798 0.06117 185 C 12 Z 0.01307 0.05956 186 C 12 XX 0.01025 0.14953 187 C 12 YY 0.00592 0.14105 188 C 12 ZZ 0.00138 0.13602 189 C 12 XY 0.00741 0.01125 190 C 12 XZ 0.01785 0.03044 191 C 12 YZ 0.01967 0.03404 192 H 13 S 0.26404 0.26739 193 H 13 S 0.49313 0.41371 194 H 13 S 0.06631 0.14064 195 H 13 X 0.01332 0.03053 196 H 13 Y 0.00537 0.01565 197 H 13 Z 0.00659 0.01791 198 H 14 S 0.26415 0.26604 199 H 14 S 0.49298 0.41524 200 H 14 S 0.07083 0.14346 201 H 14 X 0.00575 0.01565 202 H 14 Y 0.01152 0.02717 203 H 14 Z 0.00836 0.02102 204 H 15 S 0.26425 0.26650 205 H 15 S 0.49449 0.41795 206 H 15 S 0.06364 0.14564 207 H 15 X 0.00591 0.01594 208 H 15 Y 0.01154 0.02695 209 H 15 Z 0.00843 0.02109 210 H 16 S 0.26459 0.26825 211 H 16 S 0.49473 0.41400 212 H 16 S 0.06223 0.14181 213 H 16 X 0.01356 0.03090 214 H 16 Y 0.00544 0.01579 215 H 16 Z 0.00660 0.01802 216 H 17 S 0.26396 0.26740 217 H 17 S 0.49629 0.41425 218 H 17 S 0.06245 0.14268 219 H 17 X 0.01328 0.02963 220 H 17 Y 0.00548 0.01614 221 H 17 Z 0.00653 0.01801 222 H 18 S 0.26439 0.26645 223 H 18 S 0.49542 0.41802 224 H 18 S 0.06305 0.14610 225 H 18 X 0.00950 0.02196 226 H 18 Y 0.00551 0.01638 227 H 18 Z 0.01083 0.02531 228 H 19 S 0.26278 0.26416 229 H 19 S 0.49666 0.41473 230 H 19 S 0.06873 0.14981 231 H 19 X 0.00583 0.01566 232 H 19 Y 0.01178 0.02607 233 H 19 Z 0.00883 0.02077 234 H 20 S 0.26389 0.26507 235 H 20 S 0.49750 0.41229 236 H 20 S 0.06961 0.14774 237 H 20 X 0.01162 0.02681 238 H 20 Y 0.00604 0.01542 239 H 20 Z 0.00930 0.02193 240 H 21 S 0.26279 0.26417 241 H 21 S 0.49661 0.41472 242 H 21 S 0.06905 0.14981 243 H 21 X 0.00583 0.01566 244 H 21 Y 0.01178 0.02607 245 H 21 Z 0.00883 0.02077 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.2230427 2 -0.2797510 6.6739338 3 -0.0451356 -0.4676014 7.1931878 4 0.1806592 -0.1564666 -0.4863083 6.6878759 5 -0.1973848 0.1763411 -0.0350666 -0.2809554 6.2160623 6 -0.2038224 -0.2162634 0.0877991 -0.2183221 -0.1948773 7 0.3782157 -0.0434519 0.0167458 -0.0053639 0.0173029 8 0.4817558 -0.0687078 -0.0153893 0.0044531 -0.0151578 9 -0.0323129 0.4082090 -0.0539716 -0.0103415 0.0030616 10 -0.0492034 0.3851933 -0.0557394 0.0225034 -0.0101273 11 0.0035706 -0.0128389 0.3099911 -0.0117855 0.0033730 12 -0.0874285 -0.0460000 -0.3874877 -0.0442156 -0.0899451 13 0.0022292 -0.0113226 -0.0492031 0.4058729 -0.0338445 14 -0.0091810 0.0232107 -0.0534158 0.3865605 -0.0478653 15 0.0156598 -0.0057658 0.0160464 -0.0453091 0.3748967 16 -0.0164227 0.0036996 -0.0128214 -0.0704605 0.4789990 17 -0.0466100 -0.0267713 0.0087236 -0.0269020 -0.0453076 18 -0.0434389 0.0301400 -0.0163594 0.0305351 -0.0412620 19 -0.0034060 0.0315534 -0.0611201 -0.0215383 0.0088934 20 -0.0030118 -0.0240011 0.0010526 -0.0234761 -0.0028402 21 0.0096413 -0.0184315 -0.0730925 0.0332725 -0.0031685 6 7 8 9 10 6 6.2952534 7 -0.0317631 0.5691035 8 -0.0550683 -0.0338598 0.5547020 9 -0.0031197 -0.0072263 0.0063105 0.5595305 10 0.0193046 -0.0033934 -0.0057293 -0.0279222 0.5676409 11 0.0002675 -0.0002020 -0.0001443 -0.0075590 -0.0034343 12 0.1364818 0.0030603 -0.0039500 0.0118492 0.0116847 13 -0.0010622 -0.0001218 -0.0000471 0.0011331 -0.0000598 14 0.0160902 0.0001310 -0.0000565 -0.0000695 -0.0003354 15 -0.0253286 -0.0003072 -0.0002184 -0.0001164 0.0001337 16 -0.0508079 -0.0002303 0.0013293 -0.0000466 -0.0000487 17 0.4618699 -0.0070501 0.0061391 0.0019413 -0.0001239 18 0.3731948 -0.0032709 -0.0062303 -0.0002433 -0.0003132 19 -0.0057072 0.0000336 0.0000840 -0.0003790 -0.0001150 20 0.0178746 0.0000421 -0.0038617 -0.0003496 -0.0002003 21 -0.0058621 -0.0001158 0.0006688 0.0003541 0.0039669 11 12 13 14 15 11 0.5988593 12 -0.0055192 5.8759223 13 -0.0077011 0.0108361 0.5596335 14 -0.0035450 0.0090213 -0.0280663 0.5669885 15 -0.0001940 0.0040048 -0.0071157 -0.0033269 0.5694872 16 -0.0001547 -0.0045243 0.0063317 -0.0057946 -0.0335972 17 -0.0002955 -0.0026791 0.0018952 -0.0001047 -0.0071902 18 0.0001398 0.0003556 -0.0002542 -0.0003061 -0.0034588 19 -0.0054373 0.4064326 0.0003472 0.0039526 -0.0001169 20 0.0077804 0.3894128 -0.0003542 -0.0001985 0.0000365 21 -0.0050848 0.4120345 -0.0003773 -0.0000907 0.0000328 16 17 18 19 20 16 0.5550656 17 0.0060971 0.5571566 18 -0.0063181 -0.0326438 0.5682976 19 0.0006561 0.0000270 0.0000033 0.5573936 20 -0.0038880 -0.0002220 0.0001318 -0.0329273 0.5697370 21 0.0000877 0.0000272 0.0000026 -0.0240221 -0.0327720 21 21 0.5578254 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.277665 -0.277665 6.212863 -0.212863 2 C 6.354908 -0.354908 6.215939 -0.215939 3 C 5.820834 0.179166 6.200845 -0.200845 4 C 6.350288 -0.350288 6.215932 -0.215932 5 C 6.281128 -0.281128 6.212898 -0.212898 6 C 6.396132 -0.396132 6.211288 -0.211288 7 H 0.848278 0.151722 0.894075 0.105925 8 H 0.847022 0.152978 0.888771 0.111229 9 H 0.848732 0.151268 0.885824 0.114176 10 H 0.853682 0.146318 0.888580 0.111420 11 H 0.860086 0.139914 0.890540 0.109460 12 C 6.599346 -0.599346 6.271233 -0.271233 13 H 0.848749 0.151251 0.885825 0.114175 14 H 0.853599 0.146401 0.888579 0.111421 15 H 0.848253 0.151747 0.894077 0.105923 16 H 0.847151 0.152849 0.888769 0.111231 17 H 0.847977 0.152023 0.888117 0.111883 18 H 0.848702 0.151298 0.894206 0.105794 19 H 0.854607 0.145393 0.891192 0.108808 20 H 0.857965 0.142035 0.889253 0.110747 21 H 0.854896 0.145104 0.891197 0.108803 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.530 0.784 1 3 2.551 -0.077 1 5 2.524 -0.062 1 6 1.529 0.785 1 7 1.097 0.950 1 8 1.097 1.042 2 3 1.535 0.828 2 8 2.169 -0.058 2 9 1.099 0.992 2 10 1.098 0.961 2 12 2.543 -0.062 3 4 1.535 0.825 3 5 2.551 -0.077 3 11 1.099 0.885 3 12 1.530 0.841 4 5 1.530 0.784 4 12 2.543 -0.063 4 13 1.099 0.991 4 14 1.098 0.962 4 16 2.169 -0.059 5 6 1.529 0.786 5 15 1.097 0.949 5 16 1.097 1.040 6 8 2.158 -0.052 6 17 1.099 1.032 6 18 1.097 0.946 12 19 1.095 0.966 12 20 1.093 0.942 12 21 1.095 0.969 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.616 3.321 0.295 2 C 3.634 3.343 0.291 3 C 3.347 3.044 0.302 4 C 3.625 3.334 0.291 5 C 3.618 3.324 0.295 6 C 3.724 3.431 0.293 7 H 0.946 0.895 0.051 8 H 0.960 0.909 0.051 9 H 0.960 0.908 0.052 10 H 0.959 0.907 0.052 11 H 0.955 0.902 0.053 12 C 3.928 3.649 0.279 13 H 0.960 0.908 0.052 14 H 0.959 0.907 0.052 15 H 0.946 0.895 0.051 16 H 0.960 0.909 0.051 17 H 0.958 0.906 0.051 18 H 0.945 0.894 0.051 19 H 0.954 0.903 0.050 20 H 0.953 0.903 0.050 21 H 0.954 0.903 0.050 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000015 0.000000 -0.000011 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.049069 0.000081 0.008293 0.049765 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 115.5 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 559.3 SECONDS ( 9.3 MIN) CPU UTILIZATION: STEP = 47.68%, TOTAL = 20.65% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 115.5 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 559.3 SECONDS ( 9.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 20.65% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 115.6 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.17 , TOTAL = 559.5 SECONDS ( 9.3 MIN) CPU UTILIZATION: STEP = 80.55%, TOTAL = 20.67% ---------------------- GRADIENT OF THE ENERGY ---------------------- MP2 MEMORY ALLOCATION FOR 2E- GRADIENT INTEGRALS. REQUIRED MEMORY = 2898844 WORDS SCHWARZ SCREENING SKIPPED 4184805 BLOCKS, COMPUTED 6457967 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.11 , TOTAL = 137.7 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 67.17 , TOTAL = 626.6 SECONDS ( 10.4 MIN) CPU UTILIZATION: STEP = 32.91%, TOTAL = 21.98% NSERCH= 0 ENERGY= -274.3768991 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0010872 0.0012290 -0.0004439 2 C 6.0 -0.0009703 0.0014346 0.0006024 3 C 6.0 -0.0012600 -0.0000044 0.0008420 4 C 6.0 -0.0009726 -0.0014378 0.0006014 5 C 6.0 0.0010924 -0.0012231 -0.0004462 6 C 6.0 -0.0002245 -0.0000060 -0.0018994 7 H 1.0 -0.0002059 -0.0002332 0.0001301 8 H 1.0 0.0002732 -0.0002535 0.0002931 9 H 1.0 -0.0001777 -0.0003342 -0.0002705 10 H 1.0 0.0003440 -0.0002093 0.0000938 11 H 1.0 0.0000312 -0.0000014 -0.0002620 12 C 6.0 0.0009791 -0.0000105 0.0006161 13 H 1.0 -0.0001821 0.0003307 -0.0002695 14 H 1.0 0.0003411 0.0002081 0.0000919 15 H 1.0 -0.0002088 0.0002331 0.0001303 16 H 1.0 0.0002720 0.0002561 0.0002923 17 H 1.0 -0.0005195 0.0000001 0.0001330 18 H 1.0 0.0001460 0.0000021 0.0003725 19 H 1.0 -0.0000971 -0.0003317 -0.0000880 20 H 1.0 0.0003419 0.0000008 -0.0004458 21 H 1.0 -0.0000894 0.0003504 -0.0000737 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. -0.1253234 -0.0000389 2 SYM.CRD. 1.0967612 0.0003899 3 SYM.CRD. 1.5080865 -0.0005058 4 SYM.CRD. -0.7351487 0.0005923 5 SYM.CRD. 0.0029429 -0.0000039 6 SYM.CRD. 0.0170746 -0.0000142 7 SYM.CRD. 3.5801081 -0.0016463 8 SYM.CRD. 1.5630682 -0.0005493 9 SYM.CRD. -0.9430128 0.0007232 10 SYM.CRD. 0.6014975 -0.0002471 11 SYM.CRD. -0.0067958 -0.0000049 12 SYM.CRD. -0.0003965 -0.0000112 13 SYM.CRD. -0.0192943 0.0000159 14 SYM.CRD. 1.0657172 -0.0006375 15 SYM.CRD. 0.0049751 -0.0000092 16 SYM.CRD. 0.0101666 -0.0000096 17 SYM.CRD. 0.4620468 -0.0001525 18 SYM.CRD. -0.0068464 0.0000024 19 SYM.CRD. -1.2919861 0.0007306 20 SYM.CRD. -0.1345839 0.0002613 21 SYM.CRD. -0.3511046 0.0002457 22 SYM.CRD. 0.0840004 -0.0000464 23 SYM.CRD. 2.1030100 -0.0009756 24 SYM.CRD. 0.1415665 -0.0000442 25 SYM.CRD. 0.0061004 -0.0000014 26 SYM.CRD. -0.0159224 0.0000022 27 SYM.CRD. 0.0100427 -0.0000080 28 SYM.CRD. -0.0040635 0.0000120 29 SYM.CRD. -0.0906346 -0.0000240 30 SYM.CRD. -0.0334368 0.0000023 31 SYM.CRD. 0.0372306 0.0000963 32 SYM.CRD. 2.2418149 -0.0000843 33 SYM.CRD. 0.0134565 0.0000037 34 SYM.CRD. -0.3150406 -0.0000497 35 SYM.CRD. 0.0071693 -0.0000009 36 SYM.CRD. 0.2985024 -0.0003570 37 SYM.CRD. 0.0770680 0.0005405 38 SYM.CRD. -0.0332474 -0.0001043 39 SYM.CRD. 0.0013824 0.0000161 40 SYM.CRD. -0.0517235 -0.0001954 41 SYM.CRD. 0.0596751 0.0006131 42 SYM.CRD. 0.0079118 0.0000977 43 SYM.CRD. 0.0005332 0.0000208 44 SYM.CRD. -0.0376540 -0.0012145 45 SYM.CRD. -0.0001963 0.0000065 46 SYM.CRD. 0.0314080 0.0006085 47 SYM.CRD. 0.0003801 0.0000092 48 SYM.CRD. -0.0512556 -0.0010423 49 SYM.CRD. -0.0004857 -0.0000095 50 SYM.CRD. 0.0153041 0.0000499 51 SYM.CRD. -0.0009419 -0.0000029 52 SYM.CRD. 0.0142646 -0.0000753 53 SYM.CRD. 0.0054930 -0.0003673 54 SYM.CRD. 0.0000015 0.0000012 55 SYM.CRD. 0.0005061 0.0000020 56 SYM.CRD. 0.0357057 0.0000072 57 SYM.CRD. 0.0243395 -0.0003847 MAXIMUM GRADIENT = 0.0016463 RMS GRADIENT = 0.0004293 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.010082 RADIUS OF STEP TAKEN= 0.01008 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000127 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000085 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00026710 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 137.7 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.17 , TOTAL = 626.8 SECONDS ( 10.4 MIN) CPU UTILIZATION: STEP = 9.15%, TOTAL = 21.98% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.3298732464 -1.2628518146 0.9334437497 C 6.0 0.6254656743 -1.2583451478 -0.2641647051 C 6.0 0.4773419872 0.0000379672 -1.1330227865 C 6.0 0.6254974124 1.2583412783 -0.2640633314 C 6.0 -0.3298624075 1.2627788853 0.9335342959 C 6.0 -0.1534285592 -0.0000661273 1.7805680405 H 1.0 -0.1530302086 -2.1562255093 1.5441356144 H 1.0 -1.3696206550 -1.3267080562 0.5869956475 H 1.0 1.6573219836 -1.3084064094 0.1120877776 H 1.0 0.4724570607 -2.1548876957 -0.8787430284 H 1.0 1.2980123337 0.0000342292 -1.8638874202 C 6.0 -0.8321706476 0.0001012309 -1.9267152707 H 1.0 1.6573177504 1.3083564016 0.1122912459 H 1.0 0.4725335000 2.1549335957 -0.8785782742 H 1.0 -0.1530416448 2.1561203443 1.5442777101 H 1.0 -1.3696043237 1.3266596236 0.5870731994 H 1.0 0.8559133018 -0.0000885499 2.2171220035 H 1.0 -0.8593750024 -0.0000921135 2.6196337617 H 1.0 -0.8930476636 0.8861997894 -2.5679647191 H 1.0 -1.7115415237 -0.0000047801 -1.2762301170 H 1.0 -0.8929868661 -0.8858473443 -2.5681789374 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8950202 1.5319787 2 STRETCH 1 6 2.8928121 1.5308102 3 STRETCH 1 7 2.0721039 1.0965102 4 STRETCH 1 8 2.0745532 1.0978063 5 STRETCH 2 3 2.9032879 1.5363538 6 STRETCH 2 9 2.0776673 1.0994542 7 STRETCH 2 10 2.0743191 1.0976824 8 STRETCH 3 4 2.9032786 1.5363488 9 STRETCH 3 11 2.0766903 1.0989372 10 STRETCH 3 12 2.8936706 1.5312645 11 STRETCH 4 5 2.8950284 1.5319831 12 STRETCH 4 13 2.0776656 1.0994533 13 STRETCH 4 14 2.0743171 1.0976814 14 STRETCH 5 6 2.8928075 1.5308078 15 STRETCH 5 15 2.0721018 1.0965090 16 STRETCH 5 16 2.0745538 1.0978066 17 STRETCH 6 17 2.0781406 1.0997047 18 STRETCH 6 18 2.0721531 1.0965362 19 STRETCH 12 19 2.0701581 1.0954805 20 STRETCH 12 20 2.0670046 1.0938117 21 STRETCH 12 21 2.0701595 1.0954812 22 BEND 1 2 3 1.9653390 112.6056304 23 BEND 1 2 9 1.8939919 108.5177451 24 BEND 1 2 10 1.9266156 110.3869446 25 BEND 1 6 5 1.9401684 111.1634598 26 BEND 1 6 17 1.9022870 108.9930161 27 BEND 1 6 18 1.9275367 110.4397176 28 BEND 2 1 6 1.9372399 110.9956686 29 BEND 2 1 7 1.9147451 109.7068121 30 BEND 2 1 8 1.9220618 110.1260297 31 BEND 2 3 4 1.9194943 109.9789207 32 BEND 2 3 11 1.8798042 107.7048474 33 BEND 2 3 12 1.9558553 112.0622552 34 BEND 3 2 9 1.8979136 108.7424398 35 BEND 3 2 10 1.9165550 109.8105137 36 BEND 3 4 5 1.9653352 112.6054108 37 BEND 3 4 13 1.8979726 108.7458225 38 BEND 3 4 14 1.9165475 109.8100811 39 BEND 3 12 19 1.9293957 110.5462310 40 BEND 3 12 20 1.9598145 112.2891019 41 BEND 3 12 21 1.9293816 110.5454252 42 BEND 4 3 11 1.8798410 107.7069532 43 BEND 4 3 12 1.9558396 112.0613529 44 BEND 4 5 6 1.9372284 110.9950126 45 BEND 4 5 15 1.9147513 109.7071688 46 BEND 4 5 16 1.9220609 110.1259771 47 BEND 5 4 13 1.8939115 108.5131385 48 BEND 5 4 14 1.9266268 110.3875822 49 BEND 5 6 17 1.9022914 108.9932691 50 BEND 5 6 18 1.9275356 110.4396533 51 BEND 6 1 7 1.9233558 110.2001687 52 BEND 6 1 8 1.9089937 109.3772835 53 BEND 6 5 15 1.9233756 110.2013067 54 BEND 6 5 16 1.9089955 109.3773861 55 BEND 7 1 8 1.8557554 106.3269535 56 BEND 9 2 10 1.8600489 106.5729545 57 BEND 11 3 12 1.8691208 107.0927359 58 BEND 13 4 14 1.8600721 106.5742800 59 BEND 15 5 16 1.8557399 106.3260653 60 BEND 17 6 18 1.8620287 106.6863861 61 BEND 19 12 20 1.8791733 107.6686964 62 BEND 19 12 21 1.8842132 107.9574667 63 BEND 20 12 21 1.8791774 107.6689327 64 TORSION 1 2 3 4 0.9410937 53.9206952 65 TORSION 1 2 3 12 -1.2466792 -71.4294583 66 TORSION 1 6 5 4 -0.9696033 -55.5541760 67 TORSION 1 6 5 16 1.1546819 66.1583972 68 TORSION 2 1 6 5 0.9695913 55.5534905 69 TORSION 2 1 6 17 -1.1275076 -64.6014254 70 TORSION 2 3 4 5 -0.9411102 -53.9216411 71 TORSION 2 3 4 13 1.1585100 66.3777363 72 TORSION 2 3 12 20 1.0837338 62.0933757 73 TORSION 2 3 12 21 -1.0152124 -58.1673878 74 TORSION 3 2 1 6 -0.9670466 -55.4076872 75 TORSION 3 2 1 8 1.1495868 65.8664695 76 TORSION 3 4 5 6 0.9670783 55.4095027 77 TORSION 3 4 5 16 -1.1495491 -65.8643136 78 TORSION 4 3 2 9 -1.1585898 -66.3823072 79 TORSION 4 3 12 19 1.0150277 58.1568048 80 TORSION 4 3 12 20 -1.0839231 -62.1042164 81 TORSION 4 5 6 17 1.1274930 64.6005900 82 TORSION 5 4 3 12 1.2466717 71.4290279 83 TORSION 5 6 1 8 -1.1547012 -66.1595069 84 TORSION 6 1 2 9 1.1348933 65.0245945 85 TORSION 6 5 4 13 -1.1348786 -65.0237530 86 TORSION 7 1 2 9 -0.9948932 -57.0031825 87 TORSION 7 1 2 10 1.0375106 59.4449768 88 TORSION 7 1 6 17 0.9972534 57.1384108 89 TORSION 7 1 6 18 -1.0429343 -59.7557310 90 TORSION 8 1 2 10 -0.9992549 -57.2530895 91 TORSION 8 1 6 18 0.9911975 56.7914354 92 TORSION 9 2 3 11 0.8854480 50.7324361 93 TORSION 10 2 3 11 -1.1436034 -65.5236500 94 TORSION 10 2 3 12 0.9077711 52.0114533 95 TORSION 11 3 4 13 -0.8855049 -50.7356941 96 TORSION 11 3 4 14 1.1436037 65.5236665 97 TORSION 11 3 12 19 -1.0427544 -59.7454265 98 TORSION 11 3 12 21 1.0425338 59.7327887 99 TORSION 12 3 4 14 -0.9077847 -52.0122343 100 TORSION 13 4 5 15 0.9949295 57.0052640 101 TORSION 14 4 5 15 -1.0374616 -59.4421685 102 TORSION 14 4 5 16 0.9992882 57.2549983 103 TORSION 15 5 6 17 -0.9972817 -57.1400298 104 TORSION 15 5 6 18 1.0429080 59.7542248 105 TORSION 16 5 6 18 -0.9912175 -56.7925821 106 PLA.BEND 1 2 3 11 -0.1443528 -8.2708062 107 PLA.BEND 1 6 5 15 0.0440282 2.5226273 108 PLA.BEND 2 1 6 18 -0.0243692 -1.3962525 109 PLA.BEND 2 3 4 14 0.0432543 2.4782898 110 PLA.BEND 2 3 12 19 0.0380816 2.1819126 111 PLA.BEND 3 2 1 7 0.0413188 2.3673920 112 PLA.BEND 3 4 5 15 -0.0412696 -2.3645754 113 PLA.BEND 4 3 2 10 -0.0432756 -2.4795081 114 PLA.BEND 4 3 12 21 -0.0382530 -2.1917335 115 PLA.BEND 4 5 6 18 0.0243575 1.3955841 116 PLA.BEND 5 4 3 11 0.1443589 8.2711578 117 PLA.BEND 5 6 1 7 -0.0440521 -2.5239972 118 PLA.BEND 6 1 2 10 0.0239975 1.3749546 119 PLA.BEND 6 5 4 14 -0.0239720 -1.3734965 120 PLA.BEND 8 1 2 9 0.1031964 5.9127207 121 PLA.BEND 8 1 6 17 -0.1039414 -5.9554047 122 PLA.BEND 9 2 3 12 -0.1937696 -11.1021812 123 PLA.BEND 11 3 12 20 -0.0001076 -0.0061630 124 PLA.BEND 12 3 4 13 0.1895221 10.8588151 125 PLA.BEND 13 4 5 16 -0.1042042 -5.9704580 126 PLA.BEND 16 5 6 17 0.1039206 5.9542135 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5319787 * 2.5527967 * 2.9501137 * 2 C 1.5319787 * 0.0000000 1.5363538 * 2.5166864 * 3 C 2.5527967 * 1.5363538 * 0.0000000 1.5363488 * 4 C 2.9501137 * 2.5166864 * 1.5363488 * 0.0000000 5 C 2.5256307 * 2.9501188 * 2.5527929 * 1.5319831 * 6 C 1.5308102 * 2.5240591 * 2.9810876 * 2.5240508 * 7 H 1.0965102 * 2.1638380 * 3.4948560 3.9414407 8 H 1.0978063 * 2.1701421 * 2.8513136 * 3.3745040 9 H 2.1507314 * 1.0994542 * 2.1574707 * 2.7918355 * 10 H 2.1733575 * 1.0976824 * 2.1698817 * 3.4715104 11 H 3.4741840 2.1435835 * 1.0989372 * 2.1436068 * 12 C 3.1666801 2.5441040 * 1.5312645 * 2.5440864 * 13 H 3.3517654 2.7918443 * 2.1575094 * 1.0994533 * 14 H 3.9507642 3.4715075 2.1698710 * 1.0976814 * 15 H 3.4776081 3.9414607 3.4948552 2.1638456 * 16 H 2.8118646 * 3.3744866 2.8512920 * 2.1701456 * 17 H 2.1560359 * 2.7916123 * 3.3714665 2.7915977 * 18 H 2.1721351 * 3.4791157 3.9836219 3.4791105 19 H 4.1467396 3.4946316 2.1730874 * 2.7843186 * 20 H 2.8959365 * 2.8406512 * 2.1935632 * 2.8407160 * 21 H 3.5665937 2.7844091 * 2.1730778 * 3.4946084 C C H H 1 C 2.5256307 * 1.5308102 * 1.0965102 * 1.0978063 * 2 C 2.9501188 * 2.5240591 * 2.1638380 * 2.1701421 * 3 C 2.5527929 * 2.9810876 * 3.4948560 2.8513136 * 4 C 1.5319831 * 2.5240508 * 3.9414407 3.3745040 5 C 0.0000000 1.5308078 * 3.4775990 2.8118728 * 6 C 1.5308078 * 0.0000000 2.1690836 * 2.1595641 * 7 H 3.4775990 2.1690836 * 0.0000000 1.7562199 * 8 H 2.8118728 * 2.1595641 * 1.7562199 * 0.0000000 9 H 3.3518159 2.7882608 * 2.4590513 * 3.0640258 10 H 3.9507607 3.4795006 2.5023143 * 2.4955003 * 11 H 3.4742004 3.9228480 4.2859773 3.8578930 12 C 3.1666538 3.7689044 4.1421954 2.8927527 * 13 H 2.1506749 * 2.7881749 * 4.1630357 4.0411960 14 H 2.1733686 * 3.4794987 4.9846730 4.2027690 15 H 1.0965090 * 2.1690951 * 4.3123459 3.8113708 16 H 1.0978066 * 2.1595635 * 3.8113659 2.6533677 * 17 H 2.1560370 * 1.0997047 * 2.4738238 * 3.0610836 18 H 2.1721322 * 1.0965362 * 2.5108824 * 2.4802980 * 19 H 3.5664387 4.4991378 5.1684956 3.8830217 20 H 2.8959832 * 3.4309956 3.8772037 2.3127174 * 21 H 4.1467698 4.4992394 4.3672105 3.2212831 H H H C 1 C 2.1507314 * 2.1733575 * 3.4741840 3.1666801 2 C 1.0994542 * 1.0976824 * 2.1435835 * 2.5441040 * 3 C 2.1574707 * 2.1698817 * 1.0989372 * 1.5312645 * 4 C 2.7918355 * 3.4715104 2.1436068 * 2.5440864 * 5 C 3.3518159 3.9507607 3.4742004 3.1666538 6 C 2.7882608 * 3.4795006 3.9228480 3.7689044 7 H 2.4590513 * 2.5023143 * 4.2859773 4.1421954 8 H 3.0640258 2.4955003 * 3.8578930 2.8927527 * 9 H 0.0000000 1.7613010 * 2.3969978 * 3.4736845 10 H 1.7613010 * 0.0000000 2.5091312 * 2.7284202 * 11 H 2.3969978 * 2.5091312 * 0.0000000 2.1311093 * 12 C 3.4736845 2.7284202 * 2.1311093 * 0.0000000 13 H 2.6167628 * 3.7921107 2.3971002 * 3.4737058 14 H 3.7920795 4.3098213 2.5091514 * 2.7283963 * 15 H 4.1631154 4.9846834 4.2860068 4.1421524 16 H 4.0412210 4.2027347 3.8578908 2.8927020 * 17 H 2.6048264 * 3.7913821 4.1048861 4.4744849 18 H 3.7859262 4.3192084 4.9755685 4.5464304 19 H 4.3015536 3.7371495 2.4661221 * 1.0954805 * 20 H 3.8715091 3.0937625 3.0663913 1.0938117 * 21 H 3.7237697 2.5157691 * 2.4660272 * 1.0954812 * H H H H 1 C 3.3517654 3.9507642 3.4776081 2.8118646 * 2 C 2.7918443 * 3.4715075 3.9414607 3.3744866 3 C 2.1575094 * 2.1698710 * 3.4948552 2.8512920 * 4 C 1.0994533 * 1.0976814 * 2.1638456 * 2.1701456 * 5 C 2.1506749 * 2.1733686 * 1.0965090 * 1.0978066 * 6 C 2.7881749 * 3.4794987 2.1690951 * 2.1595635 * 7 H 4.1630357 4.9846730 4.3123459 3.8113659 8 H 4.0411960 4.2027690 3.8113708 2.6533677 * 9 H 2.6167628 * 3.7920795 4.1631154 4.0412210 10 H 3.7921107 4.3098213 4.9846834 4.2027347 11 H 2.3971002 * 2.5091514 * 4.2860068 3.8578908 12 C 3.4737058 2.7283963 * 4.1421524 2.8927020 * 13 H 0.0000000 1.7613146 * 2.4590018 * 3.0639860 14 H 1.7613146 * 0.0000000 2.5023143 * 2.4955247 * 15 H 2.4590018 * 2.5023143 * 0.0000000 1.7562091 * 16 H 3.0639860 2.4955247 * 1.7562091 * 0.0000000 17 H 2.6047245 * 3.7913666 2.4738525 * 3.0610862 18 H 3.7858350 4.3192133 2.5108862 * 2.4803037 * 19 H 3.7237551 2.5156558 * 4.3670179 3.2210830 20 H 3.8715647 3.0938762 3.8772493 2.3127600 * 21 H 4.3015700 3.7370771 5.1684994 3.8830358 H H H H 1 C 2.1560359 * 2.1721351 * 4.1467396 2.8959365 * 2 C 2.7916123 * 3.4791157 3.4946316 2.8406512 * 3 C 3.3714665 3.9836219 2.1730874 * 2.1935632 * 4 C 2.7915977 * 3.4791105 2.7843186 * 2.8407160 * 5 C 2.1560370 * 2.1721322 * 3.5664387 2.8959832 * 6 C 1.0997047 * 1.0965362 * 4.4991378 3.4309956 7 H 2.4738238 * 2.5108824 * 5.1684956 3.8772037 8 H 3.0610836 2.4802980 * 3.8830217 2.3127174 * 9 H 2.6048264 * 3.7859262 4.3015536 3.8715091 10 H 3.7913821 4.3192084 3.7371495 3.0937625 11 H 4.1048861 4.9755685 2.4661221 * 3.0663913 12 C 4.4744849 4.5464304 1.0954805 * 1.0938117 * 13 H 2.6047245 * 3.7858350 3.7237551 3.8715647 14 H 3.7913666 4.3192133 2.5156558 * 3.0938762 15 H 2.4738525 * 2.5108862 * 4.3670179 3.8772493 16 H 3.0610862 2.4803037 * 3.2210830 2.3127600 * 17 H 0.0000000 1.7618824 * 5.1712113 4.3353585 18 H 1.7618824 * 0.0000000 5.2628723 3.9879748 19 H 5.1712113 5.2628723 0.0000000 1.7674470 * 20 H 4.3353585 3.9879748 1.7674470 * 0.0000000 21 H 5.1712982 5.2629928 1.7720471 * 1.7674503 * H 1 C 3.5665937 2 C 2.7844091 * 3 C 2.1730778 * 4 C 3.4946084 5 C 4.1467698 6 C 4.4992394 7 H 4.3672105 8 H 3.2212831 9 H 3.7237697 10 H 2.5157691 * 11 H 2.4660272 * 12 C 1.0954812 * 13 H 4.3015700 14 H 3.7370771 15 H 5.1684994 16 H 3.8830358 17 H 5.1712982 18 H 5.2629928 19 H 1.7720471 * 20 H 1.7674503 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 137.8 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 626.8 SECONDS ( 10.4 MIN) CPU UTILIZATION: STEP = 111.24%, TOTAL = 21.98% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 5.92194363E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98244E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6324 - H 17 Y, SHELL 82, AO 220 0.6283 - H 21 X, SHELL 98, AO 243 0.6283 - H 19 X, SHELL 90, AO 231 0.6161 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5780 - H 20 Y, SHELL 94, AO 238 0.5658 - C 3 XY, SHELL 18, AO 67 0.5621 - H 13 Y, SHELL 66, AO 196 0.5621 - H 9 Y, SHELL 48, AO 155 0.5571 - H 8 Y, SHELL 44, AO 149 0.5571 - H 16 Y, SHELL 78, AO 214 0.5564 - H 14 X, SHELL 70, AO 201 0.5563 - H 10 X, SHELL 52, AO 160 0.5555 - C 12 XY, SHELL 62, AO 189 0.5547 - C 6 XY, SHELL 36, AO 136 0.5536 - H 15 X, SHELL 74, AO 207 0.5536 - H 7 X, SHELL 40, AO 142 0.5364 - C 4 XY, SHELL 24, AO 90 0.5363 - C 2 XY, SHELL 12, AO 44 0.5179 - C 5 XY, SHELL 30, AO 113 0.5179 - C 1 XY, SHELL 6, AO 21 0.4720 - H 8 Z, SHELL 44, AO 150 0.4720 - H 16 Z, SHELL 78, AO 215 0.4487 - H 9 Z, SHELL 48, AO 156 0.4487 - H 13 Z, SHELL 66, AO 197 0.4238 - C 12 Y, SHELL 58, AO 172 0.4224 - C 6 X, SHELL 32, AO 118 0.4182 - C 12 Z, SHELL 58, AO 173 0.4169 - C 4 X, SHELL 20, AO 72 0.4169 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4131 - C 5 Z, SHELL 26, AO 97 0.4131 - C 1 Z, SHELL 2, AO 5 0.4119 - C 4 Y, SHELL 20, AO 73 0.4119 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4111 - C 4 Z, SHELL 20, AO 74 0.4108 - C 1 Y, SHELL 2, AO 4 0.4108 - C 5 Y, SHELL 26, AO 96 0.4105 - C 12 X, SHELL 58, AO 171 0.4091 - C 6 Z, SHELL 32, AO 120 0.4088 - C 6 Y, SHELL 32, AO 119 0.4080 - C 3 Y, SHELL 14, AO 50 0.4073 - C 3 Z, SHELL 14, AO 51 0.3641 - H 17 Z, SHELL 82, AO 221 0.3188 - H 19 S, SHELL 87, AO 228 0.3188 - H 21 S, SHELL 95, AO 240 0.3131 - H 20 S, SHELL 91, AO 234 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3094 - H 10 S, SHELL 49, AO 157 0.3094 - H 14 S, SHELL 67, AO 198 0.3083 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3064 - H 9 S, SHELL 45, AO 151 0.3064 - H 13 S, SHELL 63, AO 192 0.3064 - H 14 Z, SHELL 70, AO 203 0.3063 - H 10 Z, SHELL 52, AO 162 0.3059 - H 16 S, SHELL 75, AO 210 0.3059 - H 8 S, SHELL 41, AO 145 0.3023 - H 11 S, SHELL 53, AO 163 0.2996 - C 6 YZ, SHELL 36, AO 138 0.2973 - C 1 XZ, SHELL 6, AO 22 0.2973 - C 5 XZ, SHELL 30, AO 114 0.2945 - C 3 YZ, SHELL 18, AO 69 0.2934 - H 20 Z, SHELL 94, AO 239 0.2919 - C 2 XZ, SHELL 12, AO 45 0.2919 - C 4 XZ, SHELL 24, AO 91 0.2890 - H 19 Z, SHELL 90, AO 233 0.2889 - H 21 Z, SHELL 98, AO 245 0.2642 - H 18 X, SHELL 86, AO 225 0.2443 - H 11 Z, SHELL 56, AO 168 0.2420 - C 1 YZ, SHELL 6, AO 23 0.2420 - C 5 YZ, SHELL 30, AO 115 0.2419 - C 12 XZ, SHELL 62, AO 190 0.2406 - C 4 YZ, SHELL 24, AO 92 0.2406 - C 2 YZ, SHELL 12, AO 46 0.2179 - C 3 XZ, SHELL 18, AO 68 0.2164 - H 11 X, SHELL 56, AO 166 0.2147 - C 6 XZ, SHELL 36, AO 137 0.2080 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2012 - C 12 YZ, SHELL 62, AO 191 0.2008 - H 21 Y, SHELL 98, AO 244 0.2007 - H 19 Y, SHELL 90, AO 232 0.1963 - H 20 X, SHELL 94, AO 237 0.1935 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1925 - H 10 Y, SHELL 52, AO 161 0.1925 - H 14 Y, SHELL 70, AO 202 0.1697 - H 17 X, SHELL 82, AO 219 0.1594 - H 13 X, SHELL 66, AO 195 0.1594 - H 9 X, SHELL 48, AO 154 0.1572 - H 16 X, SHELL 78, AO 213 0.1572 - H 8 X, SHELL 44, AO 148 0.1464 - C 12 ZZ, SHELL 62, AO 188 0.1374 - C 5 ZZ, SHELL 30, AO 112 0.1374 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1342 - C 4 ZZ, SHELL 24, AO 89 0.1342 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1286 - C 6 ZZ, SHELL 36, AO 135 0.1199 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1162 - C 12 XX, SHELL 62, AO 186 0.1108 - C 12 YY, SHELL 62, AO 187 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1103 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1068 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1025 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.9511E-01 - C 3 Y, SHELL 15, AO 54 0.9428E-01 - C 6 Y, SHELL 33, AO 123 0.9032E-01 - C 12 S, SHELL 59, AO 174 0.8149E-01 - C 1 Z, SHELL 3, AO 9 0.8148E-01 - C 5 Z, SHELL 27, AO 101 0.8026E-01 - C 2 Z, SHELL 9, AO 32 0.8026E-01 - C 4 Z, SHELL 21, AO 78 0.7857E-01 - C 3 Z, SHELL 15, AO 55 0.7724E-01 - C 6 S, SHELL 33, AO 121 0.7696E-01 - C 3 X, SHELL 15, AO 53 0.7651E-01 - C 5 S, SHELL 27, AO 98 0.7651E-01 - C 1 S, SHELL 3, AO 6 0.7538E-01 - C 2 S, SHELL 9, AO 29 0.7538E-01 - C 4 S, SHELL 21, AO 75 0.7247E-01 - C 2 Y, SHELL 9, AO 31 0.7247E-01 - C 4 Y, SHELL 21, AO 77 0.7203E-01 - C 1 Y, SHELL 3, AO 8 0.7203E-01 - C 5 Y, SHELL 27, AO 100 0.7003E-01 - C 12 X, SHELL 59, AO 175 0.6937E-01 - C 4 X, SHELL 21, AO 76 0.6936E-01 - C 2 X, SHELL 9, AO 30 0.6891E-01 - C 6 Z, SHELL 33, AO 124 0.6844E-01 - C 3 S, SHELL 15, AO 52 0.6727E-01 - C 5 X, SHELL 27, AO 99 0.6727E-01 - C 1 X, SHELL 3, AO 7 0.6529E-01 - C 12 Z, SHELL 59, AO 177 0.6400E-01 - C 6 X, SHELL 33, AO 122 0.6175E-01 - C 12 Y, SHELL 59, AO 176 0.3107E-01 - C 12 Y, SHELL 60, AO 180 0.2820E-01 - H 19 S, SHELL 88, AO 229 0.2820E-01 - H 21 S, SHELL 96, AO 241 0.2680E-01 - H 20 S, SHELL 92, AO 235 0.2323E-01 - H 18 S, SHELL 84, AO 223 0.2315E-01 - H 7 S, SHELL 38, AO 140 0.2315E-01 - H 15 S, SHELL 72, AO 205 0.2270E-01 - H 10 S, SHELL 50, AO 158 0.2270E-01 - H 14 S, SHELL 68, AO 199 0.2225E-01 - H 17 S, SHELL 80, AO 217 0.2207E-01 - H 16 S, SHELL 76, AO 211 0.2207E-01 - H 8 S, SHELL 42, AO 146 0.2162E-01 - C 12 Y, SHELL 61, AO 184 0.2157E-01 - H 9 S, SHELL 46, AO 152 0.2157E-01 - H 13 S, SHELL 64, AO 193 0.2129E-01 - C 12 Z, SHELL 60, AO 181 0.2124E-01 - C 12 X, SHELL 60, AO 179 0.1939E-01 - H 11 S, SHELL 54, AO 164 0.1664E-01 - C 5 X, SHELL 28, AO 103 0.1664E-01 - C 1 X, SHELL 4, AO 11 0.1507E-01 - C 4 X, SHELL 22, AO 80 0.1507E-01 - C 2 X, SHELL 10, AO 34 0.1495E-01 - C 6 Y, SHELL 34, AO 127 0.1420E-01 - C 6 X, SHELL 34, AO 126 0.1361E-01 - C 6 Z, SHELL 34, AO 128 0.1352E-01 - C 5 Z, SHELL 28, AO 105 0.1352E-01 - C 1 Z, SHELL 4, AO 13 0.1311E-01 - C 1 Y, SHELL 4, AO 12 0.1311E-01 - C 5 Y, SHELL 28, AO 104 0.1240E-01 - C 2 Z, SHELL 10, AO 36 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1211E-01 - C 3 Y, SHELL 16, AO 58 0.1119E-01 - C 2 Y, SHELL 10, AO 35 0.1119E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9689E-02 - C 3 X, SHELL 16, AO 57 0.9432E-02 - C 3 Z, SHELL 16, AO 59 0.8658E-02 - H 20 S, SHELL 93, AO 236 0.8369E-02 - H 18 S, SHELL 85, AO 224 0.8275E-02 - H 15 S, SHELL 73, AO 206 0.8275E-02 - H 7 S, SHELL 39, AO 141 0.7646E-02 - H 17 S, SHELL 81, AO 218 0.6794E-02 - H 9 S, SHELL 47, AO 153 0.6794E-02 - H 13 S, SHELL 65, AO 194 0.6645E-02 - H 10 S, SHELL 51, AO 159 0.6645E-02 - H 14 S, SHELL 69, AO 200 0.5879E-02 - H 11 S, SHELL 55, AO 165 0.5875E-02 - H 8 S, SHELL 43, AO 147 0.5875E-02 - H 16 S, SHELL 77, AO 212 0.5232E-02 - C 6 X, SHELL 35, AO 130 0.4845E-02 - C 12 Z, SHELL 61, AO 185 0.3677E-02 - C 12 S, SHELL 60, AO 178 0.2856E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2168E-02 - C 4 S, SHELL 22, AO 79 0.2168E-02 - C 2 S, SHELL 10, AO 33 0.2155E-02 - C 5 S, SHELL 28, AO 102 0.2155E-02 - C 1 S, SHELL 4, AO 10 0.1956E-02 - C 5 X, SHELL 29, AO 107 0.1956E-02 - C 1 X, SHELL 5, AO 15 0.1761E-02 - C 3 S, SHELL 16, AO 56 0.1607E-02 - C 2 X, SHELL 11, AO 38 0.1607E-02 - C 4 X, SHELL 23, AO 84 0.1233E-02 - C 4 Y, SHELL 23, AO 85 0.1233E-02 - C 2 Y, SHELL 11, AO 39 0.1228E-02 - C 1 Y, SHELL 5, AO 16 0.1228E-02 - C 5 Y, SHELL 29, AO 108 0.1201E-02 - C 6 Z, SHELL 35, AO 132 0.1076E-02 - C 5 Z, SHELL 29, AO 109 0.1076E-02 - C 1 Z, SHELL 5, AO 17 0.9892E-03 - C 3 X, SHELL 17, AO 61 0.9076E-03 - C 2 Z, SHELL 11, AO 40 0.9076E-03 - C 4 Z, SHELL 23, AO 86 0.8541E-03 - C 6 Y, SHELL 35, AO 131 0.6878E-03 - C 3 Z, SHELL 17, AO 63 0.5904E-03 - C 3 Y, SHELL 17, AO 62 0.1334E-03 - C 12 S, SHELL 61, AO 182 0.4323E-04 - C 4 S, SHELL 23, AO 83 0.4323E-04 - C 2 S, SHELL 11, AO 37 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4099E-04 - C 6 S, SHELL 35, AO 129 0.3101E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350238329 70077 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.28 , TOTAL = 148.1 SECONDS ( 2.5 MIN) WALL CLOCK TIME: STEP = 10.33 , TOTAL = 637.2 SECONDS ( 10.6 MIN) CPU UTILIZATION: STEP = 99.55%, TOTAL = 23.24% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305134403 -273.305134403 0.003080477 0.000290394 0.000000000 1.000000000 2 1 0 -273.305139372 -0.000004969 0.000877900 0.000066021 0.000000000 1.000000000 3 2 0 -273.305139789 -0.000000417 0.000515758 0.000033272 0.000000000 1.000000000 4 3 0 -273.305139836 -0.000000047 0.000054490 0.000005131 0.000000000 1.000000000 5 4 0 -273.305139838 -0.000000002 0.000011937 0.000000994 0.000000000 1.000000000 6 5 0 -273.305139838 0.000000000 0.000005289 0.000000219 0.000000000 1.000000000 7 6 0 -273.305139838 0.000000000 0.000001963 0.000000067 0.000000000 1.000000000 8 7 0 -273.305139838 0.000000000 0.000000370 0.000000019 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.38 SECONDS ( 1.92 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051398377 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.44 , TOTAL = 163.5 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 16.22 , TOTAL = 653.4 SECONDS ( 10.9 MIN) CPU UTILIZATION: STEP = 95.21%, TOTAL = 25.02% Smallest alpha-alpha delta epsilon is: 0.48928172 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051398377 E(1)= 0.0 E(2)= -1.0717800542 E(MP2)= -274.3769198919 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.19 , TOTAL = 192.7 SECONDS ( 3.2 MIN) WALL CLOCK TIME: STEP = 33.47 , TOTAL = 686.8 SECONDS ( 11.4 MIN) CPU UTILIZATION: STEP = 87.21%, TOTAL = 28.05% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 36.89 , TOTAL = 229.6 SECONDS ( 3.8 MIN) WALL CLOCK TIME: STEP = 119.31 , TOTAL = 806.2 SECONDS ( 13.4 MIN) CPU UTILIZATION: STEP = 30.92%, TOTAL = 28.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 229.7 SECONDS ( 3.8 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 806.3 SECONDS ( 13.4 MIN) CPU UTILIZATION: STEP = 86.64%, TOTAL = 28.49% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.64 , TOTAL = 251.4 SECONDS ( 4.2 MIN) WALL CLOCK TIME: STEP = 26.08 , TOTAL = 832.4 SECONDS ( 13.9 MIN) CPU UTILIZATION: STEP = 82.98%, TOTAL = 30.20% NSERCH= 1 ENERGY= -274.3769199 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0007862 0.0004846 -0.0001239 2 C 6.0 -0.0006333 0.0005784 0.0000418 3 C 6.0 -0.0005706 0.0000022 0.0004575 4 C 6.0 -0.0006308 -0.0005803 0.0000295 5 C 6.0 0.0007905 -0.0004872 -0.0001189 6 C 6.0 -0.0005972 -0.0000023 -0.0007535 7 H 1.0 -0.0001945 -0.0000756 -0.0000157 8 H 1.0 -0.0000880 -0.0002419 0.0001611 9 H 1.0 0.0000885 -0.0003060 -0.0002075 10 H 1.0 0.0003418 -0.0001883 0.0000978 11 H 1.0 0.0000070 -0.0000011 -0.0000443 12 C 6.0 0.0005777 0.0000017 0.0001925 13 H 1.0 0.0000850 0.0003070 -0.0001995 14 H 1.0 0.0003397 0.0001871 0.0000958 15 H 1.0 -0.0001964 0.0000760 -0.0000159 16 H 1.0 -0.0000876 0.0002434 0.0001613 17 H 1.0 -0.0001019 0.0000008 0.0003350 18 H 1.0 0.0002412 0.0000012 0.0002630 19 H 1.0 -0.0000220 -0.0000751 -0.0001567 20 H 1.0 -0.0001146 0.0000001 -0.0000415 21 H 1.0 -0.0000206 0.0000753 -0.0001579 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. -0.1251884 -0.0000361 2 SYM.CRD. 1.0955055 0.0003088 3 SYM.CRD. 1.5085892 -0.0000027 4 SYM.CRD. -0.7361305 0.0000431 5 SYM.CRD. 0.0029514 0.0000004 6 SYM.CRD. 0.0170965 -0.0000040 7 SYM.CRD. 3.5824683 -0.0001864 8 SYM.CRD. 1.5637000 -0.0000876 9 SYM.CRD. -0.9440148 0.0001383 10 SYM.CRD. 0.6018522 0.0001442 11 SYM.CRD. -0.0067851 -0.0000042 12 SYM.CRD. -0.0003719 -0.0000018 13 SYM.CRD. -0.0193212 0.0000009 14 SYM.CRD. 1.0666780 -0.0001193 15 SYM.CRD. 0.0049867 0.0000000 16 SYM.CRD. 0.0101864 -0.0000015 17 SYM.CRD. 0.4622894 0.0000155 18 SYM.CRD. -0.0068510 -0.0000001 19 SYM.CRD. -1.2931023 0.0000650 20 SYM.CRD. -0.1348612 -0.0002442 21 SYM.CRD. -0.3514229 0.0000643 22 SYM.CRD. 0.0840739 0.0000052 23 SYM.CRD. 2.1047063 -0.0000981 24 SYM.CRD. 0.1416842 0.0000290 25 SYM.CRD. 0.0061020 -0.0000006 26 SYM.CRD. -0.0159314 0.0000022 27 SYM.CRD. 0.0101969 -0.0001568 28 SYM.CRD. -0.0040820 0.0000009 29 SYM.CRD. -0.0906105 -0.0000344 30 SYM.CRD. -0.0334447 0.0000063 31 SYM.CRD. 0.0370761 0.0000774 32 SYM.CRD. 2.2422655 -0.0002246 33 SYM.CRD. 0.0134525 -0.0000031 34 SYM.CRD. -0.3149851 0.0000514 35 SYM.CRD. 0.0071714 0.0000005 36 SYM.CRD. 0.2991272 -0.0000362 37 SYM.CRD. 0.0761052 0.0001670 38 SYM.CRD. -0.0332300 -0.0000297 39 SYM.CRD. 0.0013545 0.0000057 40 SYM.CRD. -0.0513129 -0.0001892 41 SYM.CRD. 0.0585535 0.0003638 42 SYM.CRD. 0.0077336 0.0000532 43 SYM.CRD. 0.0004947 0.0000103 44 SYM.CRD. -0.0355002 -0.0005371 45 SYM.CRD. -0.0002075 -0.0000021 46 SYM.CRD. 0.0303123 0.0003396 47 SYM.CRD. 0.0003635 0.0000057 48 SYM.CRD. -0.0494696 -0.0004653 49 SYM.CRD. -0.0004710 -0.0000053 50 SYM.CRD. 0.0150811 0.0000644 51 SYM.CRD. -0.0009338 -0.0000024 52 SYM.CRD. 0.0144552 0.0000004 53 SYM.CRD. 0.0061933 -0.0002616 54 SYM.CRD. -0.0000001 0.0000010 55 SYM.CRD. 0.0004999 0.0000023 56 SYM.CRD. 0.0356705 0.0000945 57 SYM.CRD. 0.0251178 -0.0003915 MAXIMUM GRADIENT = 0.0005371 RMS GRADIENT = 0.0001576 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000207521 PREDICTED ENERGY CHANGE WAS -0.0000160367 RATIO= 1.294 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.007941 RADIUS OF STEP TAKEN= 0.00794 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000103 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000224 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00140443 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 251.4 SECONDS ( 4.2 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 832.5 SECONDS ( 13.9 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 30.19% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.3303226730 -1.2633047806 0.9331988514 C 6.0 0.6260010556 -1.2590465359 -0.2645260267 C 6.0 0.4783281495 0.0000325569 -1.1332259547 C 6.0 0.6260372354 1.2590439425 -0.2644215339 C 6.0 -0.3303185562 1.2632310929 0.9332828020 C 6.0 -0.1536493840 -0.0000651107 1.7809081344 H 1.0 -0.1536326993 -2.1567518223 1.5436352535 H 1.0 -1.3698819072 -1.3261147317 0.5860410188 H 1.0 1.6576458559 -1.3090760802 0.1123303264 H 1.0 0.4720128345 -2.1549061766 -0.8796202108 H 1.0 1.2989445036 0.0000233603 -1.8639581414 C 6.0 -0.8328144799 0.0001037265 -1.9257693344 H 1.0 1.6576320914 1.3090472109 0.1125788155 H 1.0 0.4721013649 2.1549559740 -0.8794485801 H 1.0 -0.1536516327 2.1566478121 1.5437687291 H 1.0 -1.3698756602 1.3260587432 0.5861196790 H 1.0 0.8557564412 -0.0000876560 2.2173762734 H 1.0 -0.8604801059 -0.0000972115 2.6190314038 H 1.0 -0.8940219638 0.8866440375 -2.5663500902 H 1.0 -1.7107181587 0.0000042936 -1.2733163916 H 1.0 -0.8939894087 -0.8862877913 -2.5665693666 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8963517 1.5326833 2 STRETCH 1 6 2.8941814 1.5315348 3 STRETCH 1 7 2.0719014 1.0964030 4 STRETCH 1 8 2.0745260 1.0977919 5 STRETCH 2 3 2.9041144 1.5367911 6 STRETCH 2 9 2.0776803 1.0994611 7 STRETCH 2 10 2.0740704 1.0975508 8 STRETCH 3 4 2.9041277 1.5367982 9 STRETCH 3 11 2.0764477 1.0988088 10 STRETCH 3 12 2.8951813 1.5320640 11 STRETCH 4 5 2.8963588 1.5326871 12 STRETCH 4 13 2.0776828 1.0994624 13 STRETCH 4 14 2.0740662 1.0975486 14 STRETCH 5 6 2.8941808 1.5315345 15 STRETCH 5 15 2.0718998 1.0964022 16 STRETCH 5 16 2.0745273 1.0977926 17 STRETCH 6 17 2.0781872 1.0997293 18 STRETCH 6 18 2.0718676 1.0963851 19 STRETCH 12 19 2.0701290 1.0954651 20 STRETCH 12 20 2.0669922 1.0938052 21 STRETCH 12 21 2.0701404 1.0954711 22 BEND 1 2 3 1.9649774 112.5849098 23 BEND 1 2 9 1.8938731 108.5109331 24 BEND 1 2 10 1.9263800 110.3734424 25 BEND 1 6 5 1.9398311 111.1441325 26 BEND 1 6 17 1.9023830 108.9985164 27 BEND 1 6 18 1.9270092 110.4094939 28 BEND 2 1 6 1.9372099 110.9939510 29 BEND 2 1 7 1.9143093 109.6818458 30 BEND 2 1 8 1.9218559 110.1142325 31 BEND 2 3 4 1.9202632 110.0229791 32 BEND 2 3 11 1.8798379 107.7067797 33 BEND 2 3 12 1.9548581 112.0051210 34 BEND 3 2 9 1.8977922 108.7354827 35 BEND 3 2 10 1.9160783 109.7831980 36 BEND 3 4 5 1.9649644 112.5841666 37 BEND 3 4 13 1.8978889 108.7410264 38 BEND 3 4 14 1.9160783 109.7831994 39 BEND 3 12 19 1.9287427 110.5088170 40 BEND 3 12 20 1.9587634 112.2288746 41 BEND 3 12 21 1.9287438 110.5088786 42 BEND 4 3 11 1.8798799 107.7091825 43 BEND 4 3 12 1.9548339 112.0037294 44 BEND 4 5 6 1.9371953 110.9931142 45 BEND 4 5 15 1.9143084 109.6817937 46 BEND 4 5 16 1.9218723 110.1151728 47 BEND 5 4 13 1.8937619 108.5045619 48 BEND 5 4 14 1.9263897 110.3739980 49 BEND 5 6 17 1.9023932 108.9991020 50 BEND 5 6 18 1.9270179 110.4099953 51 BEND 6 1 7 1.9234360 110.2047672 52 BEND 6 1 8 1.9086529 109.3577560 53 BEND 6 5 15 1.9234531 110.2057430 54 BEND 6 5 16 1.9086506 109.3576247 55 BEND 7 1 8 1.8567252 106.3825151 56 BEND 9 2 10 1.8614720 106.6544878 57 BEND 11 3 12 1.8703711 107.1643678 58 BEND 13 4 14 1.8614917 106.6556162 59 BEND 15 5 16 1.8567098 106.3816336 60 BEND 17 6 18 1.8632940 106.7588817 61 BEND 19 12 20 1.8797218 107.7001278 62 BEND 19 12 21 1.8856192 108.0380226 63 BEND 20 12 21 1.8797160 107.6997944 64 TORSION 1 2 3 4 0.9408670 53.9077085 65 TORSION 1 2 3 12 -1.2454433 -71.3586473 66 TORSION 1 6 5 4 -0.9702964 -55.5938892 67 TORSION 1 6 5 16 1.1535005 66.0907093 68 TORSION 2 1 6 5 0.9702746 55.5926391 69 TORSION 2 1 6 17 -1.1268026 -64.5610320 70 TORSION 2 3 4 5 -0.9408901 -53.9090318 71 TORSION 2 3 4 13 1.1582494 66.3627997 72 TORSION 2 3 12 20 1.0834786 62.0787521 73 TORSION 2 3 12 21 -1.0150051 -58.1555087 74 TORSION 3 2 1 6 -0.9670456 -55.4076293 75 TORSION 3 2 1 8 1.1490007 65.8328885 76 TORSION 3 4 5 6 0.9670902 55.4101857 77 TORSION 3 4 5 16 -1.1489545 -65.8302446 78 TORSION 4 3 2 9 -1.1583546 -66.3688285 79 TORSION 4 3 12 19 1.0148259 58.1452413 80 TORSION 4 3 12 20 -1.0836645 -62.0894009 81 TORSION 4 5 6 17 1.1267747 64.5594349 82 TORSION 5 4 3 12 1.2454341 71.3581192 83 TORSION 5 6 1 8 -1.1535128 -66.0914129 84 TORSION 6 1 2 9 1.1344324 64.9981892 85 TORSION 6 5 4 13 -1.1344255 -64.9977908 86 TORSION 7 1 2 9 -0.9951405 -57.0173520 87 TORSION 7 1 2 10 1.0387763 59.5174988 88 TORSION 7 1 6 17 0.9974423 57.1492339 89 TORSION 7 1 6 18 -1.0440327 -59.8186650 90 TORSION 8 1 2 10 -0.9987898 -57.2264423 91 TORSION 8 1 6 18 0.9911204 56.7870171 92 TORSION 9 2 3 11 0.8861684 50.7737077 93 TORSION 10 2 3 11 -1.1442558 -65.5610302 94 TORSION 10 2 3 12 0.9080962 52.0300778 95 TORSION 11 3 4 13 -0.8862475 -50.7782400 96 TORSION 11 3 4 14 1.1442555 65.5610082 97 TORSION 11 3 12 19 -1.0432139 -59.7717519 98 TORSION 11 3 12 21 1.0429973 59.7593449 99 TORSION 12 3 4 14 -0.9081088 -52.0308010 100 TORSION 13 4 5 15 0.9951586 57.0183897 101 TORSION 14 4 5 15 -1.0387226 -59.5144215 102 TORSION 14 4 5 16 0.9988339 57.2289677 103 TORSION 15 5 6 17 -0.9974708 -57.1508668 104 TORSION 15 5 6 18 1.0440153 59.8176678 105 TORSION 16 5 6 18 -0.9911277 -56.7874320 106 PLA.BEND 1 2 3 11 -0.1441365 -8.2584140 107 PLA.BEND 1 6 5 15 0.0438810 2.5141956 108 PLA.BEND 2 1 6 18 -0.0249131 -1.4274161 109 PLA.BEND 2 3 4 14 0.0443072 2.5386132 110 PLA.BEND 2 3 12 19 0.0374335 2.1447826 111 PLA.BEND 3 2 1 7 0.0415231 2.3790978 112 PLA.BEND 3 4 5 15 -0.0414718 -2.3761603 113 PLA.BEND 4 3 2 10 -0.0443321 -2.5400398 114 PLA.BEND 4 3 12 21 -0.0376000 -2.1543221 115 PLA.BEND 4 5 6 18 0.0248976 1.4265264 116 PLA.BEND 5 4 3 11 0.1441401 8.2586185 117 PLA.BEND 5 6 1 7 -0.0439019 -2.5153947 118 PLA.BEND 6 1 2 10 0.0249801 1.4312521 119 PLA.BEND 6 5 4 14 -0.0249405 -1.4289842 120 PLA.BEND 8 1 2 9 0.1022209 5.8568264 121 PLA.BEND 8 1 6 17 -0.1028129 -5.8907455 122 PLA.BEND 9 2 3 12 -0.1921734 -11.0107252 123 PLA.BEND 11 3 12 20 -0.0001066 -0.0061094 124 PLA.BEND 12 3 4 13 0.1880117 10.7722789 125 PLA.BEND 13 4 5 16 -0.1032277 -5.9145127 126 PLA.BEND 16 5 6 17 0.1027957 5.8897596 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5326833 * 2.5534386 * 2.9514678 * 2 C 1.5326833 * 0.0000000 1.5367911 * 2.5180905 * 3 C 2.5534386 * 1.5367911 * 0.0000000 1.5367982 * 4 C 2.9514678 * 2.5180905 * 1.5367982 * 0.0000000 5 C 2.5265359 * 2.9514704 * 2.5534366 * 1.5326871 * 6 C 1.5315348 * 2.5252109 * 2.9818741 * 2.5252010 * 7 H 1.0964030 * 2.1640589 * 3.4952367 3.9426660 8 H 1.0977919 * 2.1706016 * 2.8513902 * 3.3749111 9 H 2.1512645 * 1.0994611 * 2.1577688 * 2.7930984 * 10 H 2.1737084 * 1.0975508 * 2.1698195 * 3.4723549 11 H 3.4748520 2.1438967 * 1.0988088 * 2.1439343 * 12 C 3.1658171 2.5442743 * 1.5320640 * 2.5442593 * 13 H 3.3529653 2.7931302 * 2.1578477 * 1.0994624 * 14 H 3.9514658 3.4723519 2.1698241 * 1.0975486 * 15 H 3.4785175 3.9426839 3.4952380 2.1640609 * 16 H 2.8117500 * 3.3748913 2.8513772 * 2.1706173 * 17 H 2.1567598 * 2.7924190 * 3.3717929 2.7924011 * 18 H 2.1722780 * 3.4798683 3.9839481 3.4798665 19 H 4.1457062 3.4946891 2.1733084 * 2.7835475 * 20 H 2.8931213 * 2.8395640 * 2.1935243 * 2.8396259 * 21 H 3.5648618 2.7836529 * 2.1733137 * 3.4946837 C C H H 1 C 2.5265359 * 1.5315348 * 1.0964030 * 1.0977919 * 2 C 2.9514704 * 2.5252109 * 2.1640589 * 2.1706016 * 3 C 2.5534366 * 2.9818741 * 3.4952367 2.8513902 * 4 C 1.5326871 * 2.5252010 * 3.9426660 3.3749111 5 C 0.0000000 1.5315345 * 3.4785099 2.8117576 * 6 C 1.5315345 * 0.0000000 2.1696995 * 2.1599390 * 7 H 3.4785099 2.1696995 * 0.0000000 1.7567603 * 8 H 2.8117576 * 2.1599390 * 1.7567603 * 0.0000000 9 H 3.3530180 2.7889876 * 2.4592515 * 3.0644113 10 H 3.9514574 3.4804029 2.5027191 * 2.4955229 * 11 H 3.4748739 3.9236564 4.2864149 3.8579493 12 C 3.1657814 3.7683847 4.1412657 2.8907591 * 13 H 2.1511862 * 2.7888776 * 4.1641765 4.0415450 14 H 2.1737171 * 3.4803991 4.9853488 4.2021917 15 H 1.0964022 * 2.1697110 * 4.3133996 3.8113112 16 H 1.0977926 * 2.1599376 * 3.8113059 2.6521735 * 17 H 2.1567671 * 1.0997293 * 2.4746704 * 3.0615468 18 H 2.1722841 * 1.0963851 * 2.5114277 * 2.4800933 * 19 H 3.5646893 4.4981172 5.1674379 3.8807620 20 H 2.8931514 * 3.4282285 3.8744456 2.3091061 * 21 H 4.1457353 4.4982279 4.3653166 3.2185204 H H H C 1 C 2.1512645 * 2.1737084 * 3.4748520 3.1658171 2 C 1.0994611 * 1.0975508 * 2.1438967 * 2.5442743 * 3 C 2.1577688 * 2.1698195 * 1.0988088 * 1.5320640 * 4 C 2.7930984 * 3.4723549 2.1439343 * 2.5442593 * 5 C 3.3530180 3.9514574 3.4748739 3.1657814 6 C 2.7889876 * 3.4804029 3.9236564 3.7683847 7 H 2.4592515 * 2.5027191 * 4.2864149 4.1412657 8 H 3.0644113 2.4955229 * 3.8579493 2.8907591 * 9 H 0.0000000 1.7621351 * 2.3975246 * 3.4742186 10 H 1.7621351 * 0.0000000 2.5092745 * 2.7278325 * 11 H 2.3975246 * 2.5092745 * 0.0000000 2.1326549 * 12 C 3.4742186 2.7278325 * 2.1326549 * 0.0000000 13 H 2.6181233 * 3.7933000 2.3976861 * 3.4742654 14 H 3.7932386 4.3098622 2.5093153 * 2.7278161 * 15 H 4.1642594 4.9853553 4.2864516 4.1412123 16 H 4.0415713 4.2021499 3.8579596 2.8907054 * 17 H 2.6053207 * 3.7923461 4.1053266 4.4740281 18 H 3.7865465 4.3196414 4.9759733 4.5448849 19 H 4.3020372 3.7365942 2.4674993 * 1.0954651 * 20 H 3.8703468 3.0924020 3.0670714 1.0938052 * 21 H 3.7237207 2.5141902 * 2.4674216 * 1.0954711 * H H H H 1 C 3.3529653 3.9514658 3.4785175 2.8117500 * 2 C 2.7931302 * 3.4723519 3.9426839 3.3748913 3 C 2.1578477 * 2.1698241 * 3.4952380 2.8513772 * 4 C 1.0994624 * 1.0975486 * 2.1640609 * 2.1706173 * 5 C 2.1511862 * 2.1737171 * 1.0964022 * 1.0977926 * 6 C 2.7888776 * 3.4803991 2.1697110 * 2.1599376 * 7 H 4.1641765 4.9853488 4.3133996 3.8113059 8 H 4.0415450 4.2021917 3.8113112 2.6521735 * 9 H 2.6181233 * 3.7932386 4.1642594 4.0415713 10 H 3.7933000 4.3098622 4.9853553 4.2021499 11 H 2.3976861 * 2.5093153 * 4.2864516 3.8579596 12 C 3.4742654 2.7278161 * 4.1412123 2.8907054 * 13 H 0.0000000 1.7621473 * 2.4591625 * 3.0643651 14 H 1.7621473 * 0.0000000 2.5027089 * 2.4955641 * 15 H 2.4591625 * 2.5027089 * 0.0000000 1.7567501 * 16 H 3.0643651 2.4955641 * 1.7567501 * 0.0000000 17 H 2.6051892 * 3.7923249 2.4747040 * 3.0615520 18 H 3.7864301 4.3196516 2.5114429 * 2.4801015 * 19 H 3.7237109 2.5140694 * 4.3651042 3.2183206 20 H 3.8704111 3.0925151 3.8744724 2.3091333 * 21 H 4.3021045 3.7365417 5.1674400 3.8807722 H H H H 1 C 2.1567598 * 2.1722780 * 4.1457062 2.8931213 * 2 C 2.7924190 * 3.4798683 3.4946891 2.8395640 * 3 C 3.3717929 3.9839481 2.1733084 * 2.1935243 * 4 C 2.7924011 * 3.4798665 2.7835475 * 2.8396259 * 5 C 2.1567671 * 2.1722841 * 3.5646893 2.8931514 * 6 C 1.0997293 * 1.0963851 * 4.4981172 3.4282285 7 H 2.4746704 * 2.5114277 * 5.1674379 3.8744456 8 H 3.0615468 2.4800933 * 3.8807620 2.3091061 * 9 H 2.6053207 * 3.7865465 4.3020372 3.8703468 10 H 3.7923461 4.3196414 3.7365942 3.0924020 11 H 4.1053266 4.9759733 2.4674993 * 3.0670714 12 C 4.4740281 4.5448849 1.0954651 * 1.0938052 * 13 H 2.6051892 * 3.7864301 3.7237109 3.8704111 14 H 3.7923249 4.3196516 2.5140694 * 3.0925151 15 H 2.4747040 * 2.5114429 * 4.3651042 3.8744724 16 H 3.0615520 2.4801015 * 3.2183206 2.3091333 * 17 H 0.0000000 1.7626102 * 5.1703052 4.3326351 18 H 1.7626102 * 0.0000000 5.2607620 3.9841280 19 H 5.1703052 5.2607620 0.0000000 1.7677836 * 20 H 4.3326351 3.9841280 1.7677836 * 0.0000000 21 H 5.1704059 5.2608851 1.7729318 * 1.7677847 * H 1 C 3.5648618 2 C 2.7836529 * 3 C 2.1733137 * 4 C 3.4946837 5 C 4.1457353 6 C 4.4982279 7 H 4.3653166 8 H 3.2185204 9 H 3.7237207 10 H 2.5141902 * 11 H 2.4674216 * 12 C 1.0954711 * 13 H 4.3021045 14 H 3.7365417 15 H 5.1674400 16 H 3.8807722 17 H 5.1704059 18 H 5.2608851 19 H 1.7729318 * 20 H 1.7677847 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 251.4 SECONDS ( 4.2 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 832.5 SECONDS ( 13.9 MIN) CPU UTILIZATION: STEP = 24.96%, TOTAL = 30.19% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 5.92042328E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98917E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6327 - H 17 Y, SHELL 82, AO 220 0.6285 - H 21 X, SHELL 98, AO 243 0.6284 - H 19 X, SHELL 90, AO 231 0.6162 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5778 - H 20 Y, SHELL 94, AO 238 0.5662 - C 3 XY, SHELL 18, AO 67 0.5624 - H 13 Y, SHELL 66, AO 196 0.5624 - H 9 Y, SHELL 48, AO 155 0.5574 - H 8 Y, SHELL 44, AO 149 0.5574 - H 16 Y, SHELL 78, AO 214 0.5561 - H 14 X, SHELL 70, AO 201 0.5561 - H 10 X, SHELL 52, AO 160 0.5556 - C 12 XY, SHELL 62, AO 189 0.5550 - C 6 XY, SHELL 36, AO 136 0.5538 - H 15 X, SHELL 74, AO 207 0.5538 - H 7 X, SHELL 40, AO 142 0.5363 - C 4 XY, SHELL 24, AO 90 0.5362 - C 2 XY, SHELL 12, AO 44 0.5184 - C 5 XY, SHELL 30, AO 113 0.5184 - C 1 XY, SHELL 6, AO 21 0.4717 - H 8 Z, SHELL 44, AO 150 0.4717 - H 16 Z, SHELL 78, AO 215 0.4486 - H 9 Z, SHELL 48, AO 156 0.4485 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4224 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4148 - C 1 X, SHELL 2, AO 3 0.4148 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4120 - C 4 Y, SHELL 20, AO 73 0.4120 - C 2 Y, SHELL 8, AO 27 0.4113 - C 2 Z, SHELL 8, AO 28 0.4113 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4107 - C 12 X, SHELL 58, AO 171 0.4093 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3643 - H 17 Z, SHELL 82, AO 221 0.3188 - H 21 S, SHELL 95, AO 240 0.3188 - H 19 S, SHELL 87, AO 228 0.3130 - H 20 S, SHELL 91, AO 234 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3093 - H 10 S, SHELL 49, AO 157 0.3093 - H 14 S, SHELL 67, AO 198 0.3084 - H 17 S, SHELL 79, AO 216 0.3068 - H 7 Z, SHELL 40, AO 144 0.3068 - H 15 Z, SHELL 74, AO 209 0.3064 - H 9 S, SHELL 45, AO 151 0.3064 - H 13 S, SHELL 63, AO 192 0.3060 - H 14 Z, SHELL 70, AO 203 0.3060 - H 10 Z, SHELL 52, AO 162 0.3059 - H 16 S, SHELL 75, AO 210 0.3059 - H 8 S, SHELL 41, AO 145 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2975 - C 1 XZ, SHELL 6, AO 22 0.2975 - C 5 XZ, SHELL 30, AO 114 0.2950 - C 3 YZ, SHELL 18, AO 69 0.2925 - H 20 Z, SHELL 94, AO 239 0.2921 - C 2 XZ, SHELL 12, AO 45 0.2921 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2637 - H 18 X, SHELL 86, AO 225 0.2443 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2421 - C 12 XZ, SHELL 62, AO 190 0.2407 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2164 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2082 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2013 - C 12 YZ, SHELL 62, AO 191 0.2007 - H 21 Y, SHELL 98, AO 244 0.2006 - H 19 Y, SHELL 90, AO 232 0.1968 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1933 - H 7 Y, SHELL 40, AO 143 0.1925 - H 10 Y, SHELL 52, AO 161 0.1925 - H 14 Y, SHELL 70, AO 202 0.1698 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1572 - H 16 X, SHELL 78, AO 213 0.1572 - H 8 X, SHELL 44, AO 148 0.1464 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1344 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1107 - C 12 YY, SHELL 62, AO 187 0.1104 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 3 XX, SHELL 18, AO 64 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1068 - C 6 XX, SHELL 36, AO 133 0.1034 - C 1 XX, SHELL 6, AO 18 0.1034 - C 5 XX, SHELL 30, AO 110 0.1025 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.9526E-01 - C 3 Y, SHELL 15, AO 54 0.9459E-01 - C 6 Y, SHELL 33, AO 123 0.9031E-01 - C 12 S, SHELL 59, AO 174 0.8162E-01 - C 1 Z, SHELL 3, AO 9 0.8162E-01 - C 5 Z, SHELL 27, AO 101 0.8034E-01 - C 2 Z, SHELL 9, AO 32 0.8033E-01 - C 4 Z, SHELL 21, AO 78 0.7873E-01 - C 3 Z, SHELL 15, AO 55 0.7726E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7652E-01 - C 5 S, SHELL 27, AO 98 0.7652E-01 - C 1 S, SHELL 3, AO 6 0.7539E-01 - C 2 S, SHELL 9, AO 29 0.7539E-01 - C 4 S, SHELL 21, AO 75 0.7254E-01 - C 2 Y, SHELL 9, AO 31 0.7254E-01 - C 4 Y, SHELL 21, AO 77 0.7211E-01 - C 5 Y, SHELL 27, AO 100 0.7211E-01 - C 1 Y, SHELL 3, AO 8 0.7021E-01 - C 12 X, SHELL 59, AO 175 0.6943E-01 - C 4 X, SHELL 21, AO 76 0.6942E-01 - C 2 X, SHELL 9, AO 30 0.6903E-01 - C 6 Z, SHELL 33, AO 124 0.6846E-01 - C 3 S, SHELL 15, AO 52 0.6732E-01 - C 1 X, SHELL 3, AO 7 0.6732E-01 - C 5 X, SHELL 27, AO 99 0.6532E-01 - C 12 Z, SHELL 59, AO 177 0.6395E-01 - C 6 X, SHELL 33, AO 122 0.6170E-01 - C 12 Y, SHELL 59, AO 176 0.3104E-01 - C 12 Y, SHELL 60, AO 180 0.2820E-01 - H 21 S, SHELL 96, AO 241 0.2820E-01 - H 19 S, SHELL 88, AO 229 0.2680E-01 - H 20 S, SHELL 92, AO 235 0.2322E-01 - H 18 S, SHELL 84, AO 223 0.2315E-01 - H 7 S, SHELL 38, AO 140 0.2315E-01 - H 15 S, SHELL 72, AO 205 0.2269E-01 - H 10 S, SHELL 50, AO 158 0.2269E-01 - H 14 S, SHELL 68, AO 199 0.2227E-01 - H 17 S, SHELL 80, AO 217 0.2206E-01 - H 16 S, SHELL 76, AO 211 0.2206E-01 - H 8 S, SHELL 42, AO 146 0.2163E-01 - C 12 Y, SHELL 61, AO 184 0.2158E-01 - H 9 S, SHELL 46, AO 152 0.2158E-01 - H 13 S, SHELL 64, AO 193 0.2137E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1939E-01 - H 11 S, SHELL 54, AO 164 0.1667E-01 - C 5 X, SHELL 28, AO 103 0.1667E-01 - C 1 X, SHELL 4, AO 11 0.1507E-01 - C 4 X, SHELL 22, AO 80 0.1507E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1420E-01 - C 6 X, SHELL 34, AO 126 0.1366E-01 - C 6 Z, SHELL 34, AO 128 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1312E-01 - C 5 Y, SHELL 28, AO 104 0.1312E-01 - C 1 Y, SHELL 4, AO 12 0.1243E-01 - C 2 Z, SHELL 10, AO 36 0.1243E-01 - C 4 Z, SHELL 22, AO 82 0.1213E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9705E-02 - C 3 X, SHELL 16, AO 57 0.9461E-02 - C 3 Z, SHELL 16, AO 59 0.8650E-02 - H 20 S, SHELL 93, AO 236 0.8361E-02 - H 18 S, SHELL 85, AO 224 0.8275E-02 - H 7 S, SHELL 39, AO 141 0.8275E-02 - H 15 S, SHELL 73, AO 206 0.7644E-02 - H 17 S, SHELL 81, AO 218 0.6792E-02 - H 9 S, SHELL 47, AO 153 0.6792E-02 - H 13 S, SHELL 65, AO 194 0.6638E-02 - H 10 S, SHELL 51, AO 159 0.6638E-02 - H 14 S, SHELL 69, AO 200 0.5883E-02 - H 11 S, SHELL 55, AO 165 0.5872E-02 - H 8 S, SHELL 43, AO 147 0.5872E-02 - H 16 S, SHELL 77, AO 212 0.5241E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3685E-02 - C 12 S, SHELL 60, AO 178 0.2861E-02 - C 12 X, SHELL 61, AO 183 0.2310E-02 - C 6 S, SHELL 34, AO 125 0.2171E-02 - C 4 S, SHELL 22, AO 79 0.2171E-02 - C 2 S, SHELL 10, AO 33 0.2162E-02 - C 5 S, SHELL 28, AO 102 0.2162E-02 - C 1 S, SHELL 4, AO 10 0.1960E-02 - C 5 X, SHELL 29, AO 107 0.1960E-02 - C 1 X, SHELL 5, AO 15 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1609E-02 - C 2 X, SHELL 11, AO 38 0.1609E-02 - C 4 X, SHELL 23, AO 84 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1202E-02 - C 6 Z, SHELL 35, AO 132 0.1079E-02 - C 5 Z, SHELL 29, AO 109 0.1079E-02 - C 1 Z, SHELL 5, AO 17 0.9928E-03 - C 3 X, SHELL 17, AO 61 0.9117E-03 - C 4 Z, SHELL 23, AO 86 0.9117E-03 - C 2 Z, SHELL 11, AO 40 0.8573E-03 - C 6 Y, SHELL 35, AO 131 0.6909E-03 - C 3 Z, SHELL 17, AO 63 0.5922E-03 - C 3 Y, SHELL 17, AO 62 0.1339E-03 - C 12 S, SHELL 61, AO 182 0.4330E-04 - C 4 S, SHELL 23, AO 83 0.4330E-04 - C 2 S, SHELL 11, AO 37 0.4316E-04 - C 5 S, SHELL 29, AO 106 0.4316E-04 - C 1 S, SHELL 5, AO 14 0.4107E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350197399 70069 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.19 , TOTAL = 261.6 SECONDS ( 4.4 MIN) WALL CLOCK TIME: STEP = 10.40 , TOTAL = 842.9 SECONDS ( 14.0 MIN) CPU UTILIZATION: STEP = 97.95%, TOTAL = 31.03% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305124155 -273.305124155 0.002762570 0.000121084 0.000000000 1.000000000 2 1 0 -273.305126210 -0.000002055 0.000911948 0.000036799 0.000000000 1.000000000 3 2 0 -273.305126397 -0.000000187 0.000165170 0.000010425 0.000000000 1.000000000 4 3 0 -273.305126403 -0.000000006 0.000047920 0.000004871 0.000000000 1.000000000 5 4 0 -273.305126404 -0.000000001 0.000010536 0.000000578 0.000000000 1.000000000 6 5 0 -273.305126404 0.000000000 0.000003433 0.000000144 0.000000000 1.000000000 7 6 0 -273.305126404 0.000000000 0.000000868 0.000000035 0.000000000 1.000000000 8 7 0 -273.305126404 0.000000000 0.000000158 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.46 SECONDS ( 1.93 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3051264041 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.52 , TOTAL = 277.1 SECONDS ( 4.6 MIN) WALL CLOCK TIME: STEP = 16.46 , TOTAL = 859.4 SECONDS ( 14.3 MIN) CPU UTILIZATION: STEP = 94.32%, TOTAL = 32.24% Smallest alpha-alpha delta epsilon is: 0.48930334 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051264041 E(1)= 0.0 E(2)= -1.0718000349 E(MP2)= -274.3769264390 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.83 , TOTAL = 305.9 SECONDS ( 5.1 MIN) WALL CLOCK TIME: STEP = 29.01 , TOTAL = 888.4 SECONDS ( 14.8 MIN) CPU UTILIZATION: STEP = 99.39%, TOTAL = 34.43% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 40.50 , TOTAL = 346.4 SECONDS ( 5.8 MIN) WALL CLOCK TIME: STEP = 146.86 , TOTAL = 1035.3 SECONDS ( 17.3 MIN) CPU UTILIZATION: STEP = 27.58%, TOTAL = 33.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 346.6 SECONDS ( 5.8 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 1035.4 SECONDS ( 17.3 MIN) CPU UTILIZATION: STEP = 96.20%, TOTAL = 33.47% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.03 , TOTAL = 368.6 SECONDS ( 6.1 MIN) WALL CLOCK TIME: STEP = 69.38 , TOTAL = 1104.8 SECONDS ( 18.4 MIN) CPU UTILIZATION: STEP = 31.75%, TOTAL = 33.36% NSERCH= 2 ENERGY= -274.3769264 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004597 0.0001059 0.0000181 2 C 6.0 -0.0003746 0.0001410 -0.0002002 3 C 6.0 -0.0001216 -0.0000089 0.0002673 4 C 6.0 -0.0003729 -0.0001375 -0.0002100 5 C 6.0 0.0004678 -0.0001022 0.0000235 6 C 6.0 -0.0005412 -0.0000036 -0.0001889 7 H 1.0 -0.0001421 -0.0000368 -0.0000625 8 H 1.0 -0.0001059 -0.0001775 0.0001168 9 H 1.0 0.0001082 -0.0002167 -0.0001679 10 H 1.0 0.0002590 -0.0001074 0.0000978 11 H 1.0 0.0000302 -0.0000013 0.0000663 12 C 6.0 0.0000572 0.0000032 -0.0000507 13 H 1.0 0.0001049 0.0002208 -0.0001560 14 H 1.0 0.0002574 0.0001065 0.0000970 15 H 1.0 -0.0001434 0.0000371 -0.0000630 16 H 1.0 -0.0001064 0.0001788 0.0001178 17 H 1.0 -0.0000293 0.0000006 0.0003009 18 H 1.0 0.0002154 0.0000006 0.0001404 19 H 1.0 0.0000400 -0.0000063 -0.0000930 20 H 1.0 -0.0001019 -0.0000004 0.0000430 21 H 1.0 0.0000396 0.0000041 -0.0000964 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. -0.1250396 -0.0000255 2 SYM.CRD. 1.0942274 0.0001988 3 SYM.CRD. 1.5084580 0.0001159 4 SYM.CRD. -0.7363448 -0.0001114 5 SYM.CRD. 0.0029516 -0.0000026 6 SYM.CRD. 0.0171095 0.0000048 7 SYM.CRD. 3.5831292 0.0003373 8 SYM.CRD. 1.5639382 0.0001190 9 SYM.CRD. -0.9444262 -0.0001123 10 SYM.CRD. 0.6014427 0.0002491 11 SYM.CRD. -0.0067708 -0.0000028 12 SYM.CRD. -0.0003623 0.0000036 13 SYM.CRD. -0.0193274 -0.0000019 14 SYM.CRD. 1.0670744 0.0000779 15 SYM.CRD. 0.0049858 -0.0000032 16 SYM.CRD. 0.0101950 0.0000020 17 SYM.CRD. 0.4622666 0.0000530 18 SYM.CRD. -0.0068515 -0.0000013 19 SYM.CRD. -1.2934416 -0.0000599 20 SYM.CRD. -0.1341405 -0.0002648 21 SYM.CRD. -0.3516502 0.0000128 22 SYM.CRD. 0.0840727 0.0000139 23 SYM.CRD. 2.1053608 0.0000991 24 SYM.CRD. 0.1415962 0.0001094 25 SYM.CRD. 0.0061039 0.0000015 26 SYM.CRD. -0.0159417 0.0000035 27 SYM.CRD. 0.0106991 -0.0001161 28 SYM.CRD. -0.0040886 0.0000000 29 SYM.CRD. -0.0904973 -0.0000324 30 SYM.CRD. -0.0334693 0.0000079 31 SYM.CRD. 0.0368160 0.0000451 32 SYM.CRD. 2.2432338 -0.0002993 33 SYM.CRD. 0.0134618 -0.0000033 34 SYM.CRD. -0.3151251 0.0000654 35 SYM.CRD. 0.0071713 -0.0000020 36 SYM.CRD. 0.2993835 0.0000578 37 SYM.CRD. 0.0755033 -0.0000647 38 SYM.CRD. -0.0331475 -0.0000961 39 SYM.CRD. 0.0013333 0.0000011 40 SYM.CRD. -0.0506807 -0.0000802 41 SYM.CRD. 0.0573362 0.0001202 42 SYM.CRD. 0.0075531 0.0000166 43 SYM.CRD. 0.0004580 0.0000022 44 SYM.CRD. -0.0335338 -0.0002141 45 SYM.CRD. -0.0002043 -0.0000008 46 SYM.CRD. 0.0291898 0.0001289 47 SYM.CRD. 0.0003440 0.0000037 48 SYM.CRD. -0.0478788 -0.0001236 49 SYM.CRD. -0.0004541 -0.0000015 50 SYM.CRD. 0.0148176 0.0000461 51 SYM.CRD. -0.0009248 -0.0000035 52 SYM.CRD. 0.0144917 0.0000196 53 SYM.CRD. 0.0070327 -0.0001182 54 SYM.CRD. -0.0000030 0.0000013 55 SYM.CRD. 0.0004912 0.0000037 56 SYM.CRD. 0.0353962 0.0000943 57 SYM.CRD. 0.0264126 -0.0003027 MAXIMUM GRADIENT = 0.0003373 RMS GRADIENT = 0.0001121 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000065472 PREDICTED ENERGY CHANGE WAS -0.0000046826 RATIO= 1.398 NR STEP HAS LENGTH = 0.008762 RADIUS OF STEP TAKEN= 0.00876 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000102 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000340 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00177480 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 368.6 SECONDS ( 6.1 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 1104.9 SECONDS ( 18.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 33.36% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.3307237071 -1.2633890235 0.9328059602 C 6.0 0.6263648738 -1.2593121010 -0.2646289359 C 6.0 0.4791873492 0.0000379969 -1.1333282385 C 6.0 0.6264060987 1.2593066049 -0.2645359688 C 6.0 -0.3307275591 1.2633012097 0.9328693216 C 6.0 -0.1536719717 -0.0000648247 1.7806645155 H 1.0 -0.1540637457 -2.1568357920 1.5431836549 H 1.0 -1.3699937431 -1.3250995476 0.5848835300 H 1.0 1.6576291695 -1.3091407625 0.1131104961 H 1.0 0.4712197021 -2.1544931667 -0.8803088426 H 1.0 1.2997165017 0.0000278962 -1.8640795053 C 6.0 -0.8332246508 0.0001141999 -1.9245455863 H 1.0 1.6576146219 1.3091157628 0.1133593962 H 1.0 0.4713209087 2.1545439138 -0.8801445312 H 1.0 -0.1540892226 2.1567182742 1.5432967215 H 1.0 -1.3699962873 1.3250216218 0.5849455570 H 1.0 0.8558100369 -0.0000833685 2.2166991024 H 1.0 -0.8615728816 -0.0001001489 2.6178402417 H 1.0 -0.8951679206 0.8869815510 -2.5644940390 H 1.0 -1.7095932181 0.0000196490 -1.2702272235 H 1.0 -0.8951488695 -0.8866060442 -2.5647089889 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8968247 1.5329336 2 STRETCH 1 6 2.8945519 1.5317309 3 STRETCH 1 7 2.0718301 1.0963653 4 STRETCH 1 8 2.0743482 1.0976978 5 STRETCH 2 3 2.9044435 1.5369653 6 STRETCH 2 9 2.0775612 1.0993980 7 STRETCH 2 10 2.0739526 1.0974885 8 STRETCH 3 4 2.9044241 1.5369550 9 STRETCH 3 11 2.0763486 1.0987563 10 STRETCH 3 12 2.8959399 1.5324654 11 STRETCH 4 5 2.8968338 1.5329384 12 STRETCH 4 13 2.0775619 1.0993984 13 STRETCH 4 14 2.0739477 1.0974858 14 STRETCH 5 6 2.8945516 1.5317308 15 STRETCH 5 15 2.0718301 1.0963653 16 STRETCH 5 16 2.0743477 1.0976975 17 STRETCH 6 17 2.0779943 1.0996272 18 STRETCH 6 18 2.0718043 1.0963516 19 STRETCH 12 19 2.0700090 1.0954016 20 STRETCH 12 20 2.0667716 1.0936884 21 STRETCH 12 21 2.0700193 1.0954070 22 BEND 1 2 3 1.9648078 112.5751924 23 BEND 1 2 9 1.8935164 108.4904959 24 BEND 1 2 10 1.9260000 110.3516732 25 BEND 1 6 5 1.9396357 111.1329384 26 BEND 1 6 17 1.9024325 109.0013520 27 BEND 1 6 18 1.9262491 110.3659464 28 BEND 2 1 6 1.9369450 110.9787736 29 BEND 2 1 7 1.9139374 109.6605330 30 BEND 2 1 8 1.9216298 110.1012759 31 BEND 2 3 4 1.9205549 110.0396926 32 BEND 2 3 11 1.8800870 107.7210489 33 BEND 2 3 12 1.9539700 111.9542325 34 BEND 3 2 9 1.8977485 108.7329774 35 BEND 3 2 10 1.9152931 109.7382092 36 BEND 3 4 5 1.9647796 112.5735787 37 BEND 3 4 13 1.8978608 108.7394120 38 BEND 3 4 14 1.9152995 109.7385783 39 BEND 3 12 19 1.9284744 110.4934446 40 BEND 3 12 20 1.9577262 112.1694476 41 BEND 3 12 21 1.9284789 110.4936999 42 BEND 4 3 11 1.8801261 107.7232923 43 BEND 4 3 12 1.9539432 111.9527013 44 BEND 4 5 6 1.9369398 110.9784762 45 BEND 4 5 15 1.9139239 109.6597638 46 BEND 4 5 16 1.9216599 110.1030012 47 BEND 5 4 13 1.8934037 108.4840395 48 BEND 5 4 14 1.9260126 110.3523920 49 BEND 5 6 17 1.9024470 109.0021852 50 BEND 5 6 18 1.9262704 110.3671666 51 BEND 6 1 7 1.9233840 110.2017864 52 BEND 6 1 8 1.9084229 109.3445780 53 BEND 6 5 15 1.9233838 110.2017715 54 BEND 6 5 16 1.9084217 109.3445096 55 BEND 7 1 8 1.8579267 106.4513602 56 BEND 9 2 10 1.8633343 106.7611926 57 BEND 11 3 12 1.8714743 107.2275802 58 BEND 13 4 14 1.8633464 106.7618821 59 BEND 15 5 16 1.8579168 106.4507887 60 BEND 17 6 18 1.8649868 106.8558705 61 BEND 19 12 20 1.8799725 107.7144888 62 BEND 19 12 21 1.8867990 108.1056222 63 BEND 20 12 21 1.8799618 107.7138783 64 TORSION 1 2 3 4 0.9407190 53.8992256 65 TORSION 1 2 3 12 -1.2440008 -71.2759929 66 TORSION 1 6 5 4 -0.9712573 -55.6489440 67 TORSION 1 6 5 16 1.1519549 66.0021547 68 TORSION 2 1 6 5 0.9712177 55.6466763 69 TORSION 2 1 6 17 -1.1258365 -64.5056810 70 TORSION 2 3 4 5 -0.9407461 -53.9007785 71 TORSION 2 3 4 13 1.1578071 66.3374618 72 TORSION 2 3 12 20 1.0829954 62.0510680 73 TORSION 2 3 12 21 -1.0149226 -58.1507835 74 TORSION 3 2 1 6 -0.9672863 -55.4214241 75 TORSION 3 2 1 8 1.1481438 65.7837967 76 TORSION 3 4 5 6 0.9673572 55.4254828 77 TORSION 3 4 5 16 -1.1480883 -65.7806117 78 TORSION 4 3 2 9 -1.1579173 -66.3437760 79 TORSION 4 3 12 19 1.0147500 58.1408938 80 TORSION 4 3 12 20 -1.0831785 -62.0615575 81 TORSION 4 5 6 17 1.1257883 64.5029194 82 TORSION 5 4 3 12 1.2439889 71.2753157 83 TORSION 5 6 1 8 -1.1519609 -66.0025006 84 TORSION 6 1 2 9 1.1337877 64.9612490 85 TORSION 6 5 4 13 -1.1337634 -64.9598605 86 TORSION 7 1 2 9 -0.9952932 -57.0261024 87 TORSION 7 1 2 10 1.0404466 59.6132004 88 TORSION 7 1 6 17 0.9977260 57.1654880 89 TORSION 7 1 6 18 -1.0453928 -59.8965969 90 TORSION 8 1 2 10 -0.9982276 -57.1942274 91 TORSION 8 1 6 18 0.9910513 56.7830571 92 TORSION 9 2 3 11 0.8872024 50.8329512 93 TORSION 10 2 3 11 -1.1449939 -65.6033158 94 TORSION 10 2 3 12 0.9083520 52.0447385 95 TORSION 11 3 4 13 -0.8872882 -50.8378690 96 TORSION 11 3 4 14 1.1449900 65.6030946 97 TORSION 11 3 12 19 -1.0437719 -59.8037263 98 TORSION 11 3 12 21 1.0435668 59.7919709 99 TORSION 12 3 4 14 -0.9083650 -52.0454804 100 TORSION 13 4 5 15 0.9953047 57.0267562 101 TORSION 14 4 5 15 -1.0403911 -59.6100177 102 TORSION 14 4 5 16 0.9982807 57.1972711 103 TORSION 15 5 6 17 -0.9977536 -57.1670694 104 TORSION 15 5 6 18 1.0453861 59.8962128 105 TORSION 16 5 6 18 -0.9910451 -56.7826997 106 PLA.BEND 1 2 3 11 -0.1437332 -8.2353055 107 PLA.BEND 1 6 5 15 0.0436444 2.5006372 108 PLA.BEND 2 1 6 18 -0.0255485 -1.4638202 109 PLA.BEND 2 3 4 14 0.0455546 2.6100866 110 PLA.BEND 2 3 12 19 0.0364778 2.0900250 111 PLA.BEND 3 2 1 7 0.0417580 2.3925556 112 PLA.BEND 3 4 5 15 -0.0417049 -2.3895147 113 PLA.BEND 4 3 2 10 -0.0455811 -2.6116061 114 PLA.BEND 4 3 12 21 -0.0366383 -2.0992191 115 PLA.BEND 4 5 6 18 0.0255230 1.4623625 116 PLA.BEND 5 4 3 11 0.1437324 8.2352583 117 PLA.BEND 5 6 1 7 -0.0436621 -2.5016513 118 PLA.BEND 6 1 2 10 0.0260827 1.4944313 119 PLA.BEND 6 5 4 14 -0.0260190 -1.4907768 120 PLA.BEND 8 1 2 9 0.1010462 5.7895234 121 PLA.BEND 8 1 6 17 -0.1013364 -5.8061457 122 PLA.BEND 9 2 3 12 -0.1902600 -10.9010931 123 PLA.BEND 11 3 12 20 -0.0001030 -0.0059005 124 PLA.BEND 12 3 4 13 0.1862015 10.6685574 125 PLA.BEND 13 4 5 16 -0.1020446 -5.8467265 126 PLA.BEND 16 5 6 17 0.1013226 5.8053563 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5329336 * 2.5536473 * 2.9519008 * 2 C 1.5329336 * 0.0000000 1.5369653 * 2.5186187 * 3 C 2.5536473 * 1.5369653 * 0.0000000 1.5369550 * 4 C 2.9519008 * 2.5186187 * 1.5369550 * 0.0000000 5 C 2.5266902 * 2.9518818 * 2.5536187 * 1.5329384 * 6 C 1.5317309 * 2.5253488 * 2.9819230 * 2.5253481 * 7 H 1.0963653 * 2.1639787 * 3.4952578 3.9429700 8 H 1.0976978 * 2.1705868 * 2.8509142 * 3.3743564 9 H 2.1511720 * 1.0993980 * 2.1578424 * 2.7933778 * 10 H 2.1736065 * 1.0974885 * 2.1693517 * 3.4723606 11 H 3.4752159 2.1441972 * 1.0987563 * 2.1442176 * 12 C 3.1643965 2.5439889 * 1.5324654 * 2.5439574 * 13 H 3.3530229 2.7934160 * 2.1579169 * 1.0993984 * 14 H 3.9512442 3.4723639 2.1693454 * 1.0974858 * 15 H 3.4786539 3.9429643 3.4952296 2.1639731 * 16 H 2.8108654 * 3.3743170 2.8508817 * 2.1706128 * 17 H 2.1568925 * 2.7920048 * 3.3711315 2.7919915 * 18 H 2.1718748 * 3.4796842 3.9835792 3.4796953 19 H 4.1441282 3.4944267 2.1734205 * 2.7827362 * 20 H 2.8897816 * 2.8379296 * 2.1930576 * 2.8379766 * 21 H 3.5627450 2.7828550 * 2.1734278 * 3.4944050 C C H H 1 C 2.5266902 * 1.5317309 * 1.0963653 * 1.0976978 * 2 C 2.9518818 * 2.5253488 * 2.1639787 * 2.1705868 * 3 C 2.5536187 * 2.9819230 * 3.4952578 2.8509142 * 4 C 1.5329384 * 2.5253481 * 3.9429700 3.3743564 5 C 0.0000000 1.5317308 * 3.4786536 2.8108694 * 6 C 1.5317308 * 0.0000000 2.1698061 * 2.1598722 * 7 H 3.4786536 2.1698061 * 0.0000000 1.7574442 * 8 H 2.8108694 * 2.1598722 * 1.7574442 * 0.0000000 9 H 3.3530620 2.7884096 * 2.4588467 * 3.0642005 10 H 3.9512090 3.4803492 2.5028585 * 2.4949448 * 11 H 3.4752165 3.9238370 4.2866047 3.8575556 12 C 3.1643269 3.7670113 4.1399081 2.8881736 * 13 H 2.1510928 * 2.7883004 * 4.1640600 4.0407719 14 H 2.1736178 * 3.4803534 4.9851400 4.2005554 15 H 1.0963653 * 2.1698057 * 4.3135541 3.8105164 16 H 1.0976975 * 2.1598710 * 3.8105175 2.6501212 * 17 H 2.1569031 * 1.0996272 * 2.4748837 * 3.0614853 18 H 2.1718901 * 1.0963516 * 2.5113671 * 2.4793201 * 19 H 3.5625496 4.4963397 5.1659535 3.8778011 20 H 2.8897725 * 3.4247381 3.8713019 2.3049305 * 21 H 4.1441195 4.4964446 4.3631952 3.2152274 H H H C 1 C 2.1511720 * 2.1736065 * 3.4752159 3.1643965 2 C 1.0993980 * 1.0974885 * 2.1441972 * 2.5439889 * 3 C 2.1578424 * 2.1693517 * 1.0987563 * 1.5324654 * 4 C 2.7933778 * 3.4723606 2.1442176 * 2.5439574 * 5 C 3.3530620 3.9512090 3.4752165 3.1643269 6 C 2.7884096 * 3.4803492 3.9238370 3.7670113 7 H 2.4588467 * 2.5028585 * 4.2866047 4.1399081 8 H 3.0642005 2.4949448 * 3.8575556 2.8881736 * 9 H 0.0000000 1.7632555 * 2.3981877 * 3.4742688 10 H 1.7632555 * 0.0000000 2.5092175 * 2.7265983 * 11 H 2.3981877 * 2.5092175 * 0.0000000 2.1337980 * 12 C 3.4742688 2.7265983 * 2.1337980 * 0.0000000 13 H 2.6182565 * 3.7936126 2.3983467 * 3.4743089 14 H 3.7935464 4.3090371 2.5092442 * 2.7265693 * 15 H 4.1641248 4.9851198 4.2866161 4.1398184 16 H 4.0407865 4.2004845 3.8575508 2.8880875 * 17 H 2.6041563 * 3.7922091 4.1048516 4.4724429 18 H 3.7859791 4.3191194 4.9758192 4.5424743 19 H 4.3022427 3.7355138 2.4687618 * 1.0954016 * 20 H 3.8685541 3.0902924 3.0673450 1.0936884 * 21 H 3.7236982 2.5123106 * 2.4686910 * 1.0954070 * H H H H 1 C 3.3530229 3.9512442 3.4786539 2.8108654 * 2 C 2.7934160 * 3.4723639 3.9429643 3.3743170 3 C 2.1579169 * 2.1693454 * 3.4952296 2.8508817 * 4 C 1.0993984 * 1.0974858 * 2.1639731 * 2.1706128 * 5 C 2.1510928 * 2.1736178 * 1.0963653 * 1.0976975 * 6 C 2.7883004 * 3.4803534 2.1698057 * 2.1598710 * 7 H 4.1640600 4.9851400 4.3135541 3.8105175 8 H 4.0407719 4.2005554 3.8105164 2.6501212 * 9 H 2.6182565 * 3.7935464 4.1641248 4.0407865 10 H 3.7936126 4.3090371 4.9851198 4.2004845 11 H 2.3983467 * 2.5092442 * 4.2866161 3.8575508 12 C 3.4743089 2.7265693 * 4.1398184 2.8880875 * 13 H 0.0000000 1.7632616 * 2.4587439 * 3.0641596 14 H 1.7632616 * 0.0000000 2.5028404 * 2.4950041 * 15 H 2.4587439 * 2.5028404 * 0.0000000 1.7574374 * 16 H 3.0641596 2.4950041 * 1.7574374 * 0.0000000 17 H 2.6040221 * 3.7921882 2.4749062 * 3.0614926 18 H 3.7858653 4.3191428 2.5113826 * 2.4793352 * 19 H 3.7236803 2.5121782 * 4.3629547 3.2150134 20 H 3.8686087 3.0903925 3.8712864 2.3049127 * 21 H 4.3023071 3.7354505 5.1659175 3.8777701 H H H H 1 C 2.1568925 * 2.1718748 * 4.1441282 2.8897816 * 2 C 2.7920048 * 3.4796842 3.4944267 2.8379296 * 3 C 3.3711315 3.9835792 2.1734205 * 2.1930576 * 4 C 2.7919915 * 3.4796953 2.7827362 * 2.8379766 * 5 C 2.1569031 * 2.1718901 * 3.5625496 2.8897725 * 6 C 1.0996272 * 1.0963516 * 4.4963397 3.4247381 7 H 2.4748837 * 2.5113671 * 5.1659535 3.8713019 8 H 3.0614853 2.4793201 * 3.8778011 2.3049305 * 9 H 2.6041563 * 3.7859791 4.3022427 3.8685541 10 H 3.7922091 4.3191194 3.7355138 3.0902924 11 H 4.1048516 4.9758192 2.4687618 * 3.0673450 12 C 4.4724429 4.5424743 1.0954016 * 1.0936884 * 13 H 2.6040221 * 3.7858653 3.7236803 3.8686087 14 H 3.7921882 4.3191428 2.5121782 * 3.0903925 15 H 2.4749062 * 2.5113826 * 4.3629547 3.8712864 16 H 3.0614926 2.4793352 * 3.2150134 2.3049127 * 17 H 0.0000000 1.7636095 * 5.1684249 4.3289663 18 H 1.7636095 * 0.0000000 5.2578162 3.9794732 19 H 5.1684249 5.2578162 0.0000000 1.7677999 * 20 H 4.3289663 3.9794732 1.7677999 * 0.0000000 21 H 5.1685242 5.2579308 1.7735876 * 1.7677974 * H 1 C 3.5627450 2 C 2.7828550 * 3 C 2.1734278 * 4 C 3.4944050 5 C 4.1441195 6 C 4.4964446 7 H 4.3631952 8 H 3.2152274 9 H 3.7236982 10 H 2.5123106 * 11 H 2.4686910 * 12 C 1.0954070 * 13 H 4.3023071 14 H 3.7354505 15 H 5.1659175 16 H 3.8777701 17 H 5.1685242 18 H 5.2579308 19 H 1.7735876 * 20 H 1.7677974 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 368.6 SECONDS ( 6.1 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 1105.0 SECONDS ( 18.4 MIN) CPU UTILIZATION: STEP = 28.74%, TOTAL = 33.36% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 5.91990247E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.99186E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6327 - H 17 Y, SHELL 82, AO 220 0.6284 - H 21 X, SHELL 98, AO 243 0.6284 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5775 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5627 - H 13 Y, SHELL 66, AO 196 0.5627 - H 9 Y, SHELL 48, AO 155 0.5577 - H 16 Y, SHELL 78, AO 214 0.5577 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5554 - C 12 XY, SHELL 62, AO 189 0.5549 - C 6 XY, SHELL 36, AO 136 0.5540 - H 15 X, SHELL 74, AO 207 0.5540 - H 7 X, SHELL 40, AO 142 0.5360 - C 4 XY, SHELL 24, AO 90 0.5360 - C 2 XY, SHELL 12, AO 44 0.5187 - C 5 XY, SHELL 30, AO 113 0.5187 - C 1 XY, SHELL 6, AO 21 0.4712 - H 8 Z, SHELL 44, AO 150 0.4712 - H 16 Z, SHELL 78, AO 215 0.4481 - H 9 Z, SHELL 48, AO 156 0.4481 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4223 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4148 - C 1 X, SHELL 2, AO 3 0.4148 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4113 - C 2 Z, SHELL 8, AO 28 0.4113 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4108 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4077 - C 3 Z, SHELL 14, AO 51 0.3645 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3093 - H 10 S, SHELL 49, AO 157 0.3093 - H 14 S, SHELL 67, AO 198 0.3083 - H 17 S, SHELL 79, AO 216 0.3068 - H 7 Z, SHELL 40, AO 144 0.3068 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3063 - H 13 S, SHELL 63, AO 192 0.3058 - H 16 S, SHELL 75, AO 210 0.3058 - H 8 S, SHELL 41, AO 145 0.3057 - H 14 Z, SHELL 70, AO 203 0.3057 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3006 - C 6 YZ, SHELL 36, AO 138 0.2974 - C 1 XZ, SHELL 6, AO 22 0.2974 - C 5 XZ, SHELL 30, AO 114 0.2952 - C 3 YZ, SHELL 18, AO 69 0.2919 - C 2 XZ, SHELL 12, AO 45 0.2918 - C 4 XZ, SHELL 24, AO 91 0.2915 - H 20 Z, SHELL 94, AO 239 0.2894 - H 19 Z, SHELL 90, AO 233 0.2893 - H 21 Z, SHELL 98, AO 245 0.2634 - H 18 X, SHELL 86, AO 225 0.2443 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2420 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2183 - C 3 XZ, SHELL 18, AO 68 0.2164 - H 11 X, SHELL 56, AO 166 0.2145 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1971 - H 20 X, SHELL 94, AO 237 0.1933 - H 15 Y, SHELL 74, AO 208 0.1933 - H 7 Y, SHELL 40, AO 143 0.1927 - H 10 Y, SHELL 52, AO 161 0.1926 - H 14 Y, SHELL 70, AO 202 0.1697 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1572 - H 16 X, SHELL 78, AO 213 0.1572 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1344 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1202 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1166 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1104 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 3 XX, SHELL 18, AO 64 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1067 - C 6 XX, SHELL 36, AO 133 0.1034 - C 1 XX, SHELL 6, AO 18 0.1034 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9467E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8165E-01 - C 1 Z, SHELL 3, AO 9 0.8165E-01 - C 5 Z, SHELL 27, AO 101 0.8031E-01 - C 2 Z, SHELL 9, AO 32 0.8030E-01 - C 4 Z, SHELL 21, AO 78 0.7881E-01 - C 3 Z, SHELL 15, AO 55 0.7724E-01 - C 6 S, SHELL 33, AO 121 0.7705E-01 - C 3 X, SHELL 15, AO 53 0.7650E-01 - C 5 S, SHELL 27, AO 98 0.7650E-01 - C 1 S, SHELL 3, AO 6 0.7536E-01 - C 2 S, SHELL 9, AO 29 0.7536E-01 - C 4 S, SHELL 21, AO 75 0.7261E-01 - C 2 Y, SHELL 9, AO 31 0.7260E-01 - C 4 Y, SHELL 21, AO 77 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7214E-01 - C 1 Y, SHELL 3, AO 8 0.7030E-01 - C 12 X, SHELL 59, AO 175 0.6943E-01 - C 4 X, SHELL 21, AO 76 0.6943E-01 - C 2 X, SHELL 9, AO 30 0.6913E-01 - C 6 Z, SHELL 33, AO 124 0.6845E-01 - C 3 S, SHELL 15, AO 52 0.6731E-01 - C 1 X, SHELL 3, AO 7 0.6731E-01 - C 5 X, SHELL 27, AO 99 0.6530E-01 - C 12 Z, SHELL 59, AO 177 0.6385E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3097E-01 - C 12 Y, SHELL 60, AO 180 0.2820E-01 - H 21 S, SHELL 96, AO 241 0.2820E-01 - H 19 S, SHELL 88, AO 229 0.2677E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2314E-01 - H 7 S, SHELL 38, AO 140 0.2314E-01 - H 15 S, SHELL 72, AO 205 0.2267E-01 - H 10 S, SHELL 50, AO 158 0.2267E-01 - H 14 S, SHELL 68, AO 199 0.2226E-01 - H 17 S, SHELL 80, AO 217 0.2204E-01 - H 16 S, SHELL 76, AO 211 0.2204E-01 - H 8 S, SHELL 42, AO 146 0.2162E-01 - C 12 Y, SHELL 61, AO 184 0.2157E-01 - H 9 S, SHELL 46, AO 152 0.2157E-01 - H 13 S, SHELL 64, AO 193 0.2142E-01 - C 12 Z, SHELL 60, AO 181 0.2131E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1666E-01 - C 1 X, SHELL 4, AO 11 0.1666E-01 - C 5 X, SHELL 28, AO 103 0.1504E-01 - C 4 X, SHELL 22, AO 80 0.1504E-01 - C 2 X, SHELL 10, AO 34 0.1501E-01 - C 6 Y, SHELL 34, AO 127 0.1417E-01 - C 6 X, SHELL 34, AO 126 0.1367E-01 - C 6 Z, SHELL 34, AO 128 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1311E-01 - C 5 Y, SHELL 28, AO 104 0.1311E-01 - C 1 Y, SHELL 4, AO 12 0.1244E-01 - C 2 Z, SHELL 10, AO 36 0.1244E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9707E-02 - C 3 X, SHELL 16, AO 57 0.9470E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8348E-02 - H 18 S, SHELL 85, AO 224 0.8269E-02 - H 7 S, SHELL 39, AO 141 0.8269E-02 - H 15 S, SHELL 73, AO 206 0.7637E-02 - H 17 S, SHELL 81, AO 218 0.6784E-02 - H 9 S, SHELL 47, AO 153 0.6784E-02 - H 13 S, SHELL 65, AO 194 0.6627E-02 - H 10 S, SHELL 51, AO 159 0.6627E-02 - H 14 S, SHELL 69, AO 200 0.5884E-02 - H 11 S, SHELL 55, AO 165 0.5865E-02 - H 8 S, SHELL 43, AO 147 0.5865E-02 - H 16 S, SHELL 77, AO 212 0.5238E-02 - C 6 X, SHELL 35, AO 130 0.4871E-02 - C 12 Z, SHELL 61, AO 185 0.3689E-02 - C 12 S, SHELL 60, AO 178 0.2863E-02 - C 12 X, SHELL 61, AO 183 0.2310E-02 - C 6 S, SHELL 34, AO 125 0.2170E-02 - C 4 S, SHELL 22, AO 79 0.2170E-02 - C 2 S, SHELL 10, AO 33 0.2163E-02 - C 5 S, SHELL 28, AO 102 0.2163E-02 - C 1 S, SHELL 4, AO 10 0.1959E-02 - C 1 X, SHELL 5, AO 15 0.1959E-02 - C 5 X, SHELL 29, AO 107 0.1768E-02 - C 3 S, SHELL 16, AO 56 0.1608E-02 - C 2 X, SHELL 11, AO 38 0.1608E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1201E-02 - C 6 Z, SHELL 35, AO 132 0.1081E-02 - C 5 Z, SHELL 29, AO 109 0.1080E-02 - C 1 Z, SHELL 5, AO 17 0.9947E-03 - C 3 X, SHELL 17, AO 61 0.9140E-03 - C 4 Z, SHELL 23, AO 86 0.9140E-03 - C 2 Z, SHELL 11, AO 40 0.8584E-03 - C 6 Y, SHELL 35, AO 131 0.6927E-03 - C 3 Z, SHELL 17, AO 63 0.5939E-03 - C 3 Y, SHELL 17, AO 62 0.1341E-03 - C 12 S, SHELL 61, AO 182 0.4331E-04 - C 2 S, SHELL 11, AO 37 0.4331E-04 - C 4 S, SHELL 23, AO 83 0.4317E-04 - C 5 S, SHELL 29, AO 106 0.4317E-04 - C 1 S, SHELL 5, AO 14 0.4106E-04 - C 6 S, SHELL 35, AO 129 0.3115E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350291059 70088 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.31 , TOTAL = 378.9 SECONDS ( 6.3 MIN) WALL CLOCK TIME: STEP = 10.39 , TOTAL = 1115.3 SECONDS ( 18.6 MIN) CPU UTILIZATION: STEP = 99.26%, TOTAL = 33.97% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305105500 -273.305105500 0.002005683 0.000106364 0.000000000 1.000000000 2 1 0 -273.305107141 -0.000001641 0.000650442 0.000035015 0.000000000 1.000000000 3 2 0 -273.305107297 -0.000000156 0.000108267 0.000005679 0.000000000 1.000000000 4 3 0 -273.305107301 -0.000000004 0.000032155 0.000003099 0.000000000 1.000000000 5 4 0 -273.305107302 -0.000000001 0.000006695 0.000000437 0.000000000 1.000000000 6 5 0 -273.305107302 0.000000000 0.000002386 0.000000131 0.000000000 1.000000000 7 6 0 -273.305107302 0.000000000 0.000000773 0.000000028 0.000000000 1.000000000 8 7 0 -273.305107302 0.000000000 0.000000107 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.90 SECONDS ( 1.99 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051073019 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.96 , TOTAL = 394.9 SECONDS ( 6.6 MIN) WALL CLOCK TIME: STEP = 16.38 , TOTAL = 1131.7 SECONDS ( 18.9 MIN) CPU UTILIZATION: STEP = 97.40%, TOTAL = 34.89% Smallest alpha-alpha delta epsilon is: 0.48927066 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051073019 E(1)= 0.0 E(2)= -1.0718232331 E(MP2)= -274.3769305349 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.78 , TOTAL = 423.7 SECONDS ( 7.1 MIN) WALL CLOCK TIME: STEP = 31.34 , TOTAL = 1163.1 SECONDS ( 19.4 MIN) CPU UTILIZATION: STEP = 91.82%, TOTAL = 36.43% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.36 , TOTAL = 445.0 SECONDS ( 7.4 MIN) WALL CLOCK TIME: STEP = 105.93 , TOTAL = 1269.0 SECONDS ( 21.1 MIN) CPU UTILIZATION: STEP = 20.16%, TOTAL = 35.07% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 445.2 SECONDS ( 7.4 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 1269.2 SECONDS ( 21.2 MIN) CPU UTILIZATION: STEP = 96.22%, TOTAL = 35.08% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.57 , TOTAL = 466.8 SECONDS ( 7.8 MIN) WALL CLOCK TIME: STEP = 33.43 , TOTAL = 1302.6 SECONDS ( 21.7 MIN) CPU UTILIZATION: STEP = 64.55%, TOTAL = 35.83% NSERCH= 3 ENERGY= -274.3769305 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002168 -0.0000792 0.0001099 2 C 6.0 -0.0001882 -0.0000758 -0.0002433 3 C 6.0 0.0001584 0.0000051 0.0001224 4 C 6.0 -0.0001879 0.0000679 -0.0002540 5 C 6.0 0.0002236 0.0000755 0.0000988 6 C 6.0 -0.0003260 0.0000009 0.0000459 7 H 1.0 -0.0000599 -0.0000146 -0.0000651 8 H 1.0 -0.0000659 -0.0000894 0.0000663 9 H 1.0 0.0000726 -0.0001004 -0.0000992 10 H 1.0 0.0001158 -0.0000325 0.0000598 11 H 1.0 0.0000630 -0.0000004 0.0001186 12 C 6.0 -0.0002817 0.0000043 -0.0001925 13 H 1.0 0.0000687 0.0001054 -0.0000876 14 H 1.0 0.0001149 0.0000308 0.0000591 15 H 1.0 -0.0000597 0.0000147 -0.0000652 16 H 1.0 -0.0000666 0.0000905 0.0000677 17 H 1.0 -0.0000145 0.0000003 0.0001921 18 H 1.0 0.0000980 -0.0000004 0.0000254 19 H 1.0 0.0000712 0.0000228 -0.0000150 20 H 1.0 -0.0000231 -0.0000006 0.0000739 21 H 1.0 0.0000703 -0.0000249 -0.0000180 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. -0.1248777 -0.0000001 2 SYM.CRD. 1.0928791 0.0000580 3 SYM.CRD. 1.5081529 0.0000973 4 SYM.CRD. -0.7362746 -0.0001165 5 SYM.CRD. 0.0029614 0.0000016 6 SYM.CRD. 0.0171067 -0.0000041 7 SYM.CRD. 3.5828697 0.0003872 8 SYM.CRD. 1.5638579 0.0001557 9 SYM.CRD. -0.9444949 -0.0001743 10 SYM.CRD. 0.6005126 0.0001891 11 SYM.CRD. -0.0067537 -0.0000057 12 SYM.CRD. -0.0003639 0.0000036 13 SYM.CRD. -0.0193298 -0.0000026 14 SYM.CRD. 1.0671877 0.0001214 15 SYM.CRD. 0.0049970 -0.0000022 16 SYM.CRD. 0.0101961 0.0000036 17 SYM.CRD. 0.4621235 0.0000387 18 SYM.CRD. -0.0068480 -0.0000009 19 SYM.CRD. -1.2936802 -0.0000461 20 SYM.CRD. -0.1330308 -0.0001454 21 SYM.CRD. -0.3519066 0.0000086 22 SYM.CRD. 0.0840449 0.0000123 23 SYM.CRD. 2.1057230 0.0001406 24 SYM.CRD. 0.1411799 0.0001431 25 SYM.CRD. 0.0061012 -0.0000004 26 SYM.CRD. -0.0159584 0.0000002 27 SYM.CRD. 0.0113059 -0.0000508 28 SYM.CRD. -0.0040965 -0.0000010 29 SYM.CRD. -0.0903288 -0.0000178 30 SYM.CRD. -0.0335091 0.0000067 31 SYM.CRD. 0.0365047 0.0000080 32 SYM.CRD. 2.2447836 -0.0002059 33 SYM.CRD. 0.0134772 -0.0000052 34 SYM.CRD. -0.3153819 0.0000410 35 SYM.CRD. 0.0071776 0.0000000 36 SYM.CRD. 0.2994774 0.0001128 37 SYM.CRD. 0.0752723 -0.0001652 38 SYM.CRD. -0.0327125 -0.0001305 39 SYM.CRD. 0.0013144 -0.0000016 40 SYM.CRD. -0.0500713 0.0000361 41 SYM.CRD. 0.0561976 -0.0000630 42 SYM.CRD. 0.0073874 -0.0000155 43 SYM.CRD. 0.0004265 -0.0000019 44 SYM.CRD. -0.0314453 -0.0000221 45 SYM.CRD. -0.0002001 -0.0000040 46 SYM.CRD. 0.0280601 -0.0000015 47 SYM.CRD. 0.0003199 0.0000015 48 SYM.CRD. -0.0463618 0.0000457 49 SYM.CRD. -0.0004370 0.0000019 50 SYM.CRD. 0.0145474 0.0000175 51 SYM.CRD. -0.0009086 0.0000011 52 SYM.CRD. 0.0144758 0.0000072 53 SYM.CRD. 0.0079075 -0.0000038 54 SYM.CRD. -0.0000105 0.0000007 55 SYM.CRD. 0.0004758 -0.0000004 56 SYM.CRD. 0.0349766 0.0000630 57 SYM.CRD. 0.0281595 -0.0001942 MAXIMUM GRADIENT = 0.0003872 RMS GRADIENT = 0.0000938 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000040959 PREDICTED ENERGY CHANGE WAS -0.0000029993 RATIO= 1.366 GDIIS STEP HAS LENGTH = 0.006538 RADIUS OF STEP TAKEN= 0.00654 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000039 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000260 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00186109 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 466.8 SECONDS ( 7.8 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1302.7 SECONDS ( 21.7 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 35.83% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.3309761221 -1.2631902500 0.9324603243 C 6.0 0.6265036212 -1.2592121687 -0.2645296089 C 6.0 0.4795940466 0.0000371180 -1.1333859142 C 6.0 0.6265572093 1.2592187540 -0.2644247945 C 6.0 -0.3309793668 1.2631168297 0.9325503390 C 6.0 -0.1535267611 -0.0000649210 1.7802168787 H 1.0 -0.1542620474 -2.1565653467 1.5429547894 H 1.0 -1.3700237639 -1.3241942782 0.5840244119 H 1.0 1.6574313383 -1.3088297362 0.1139505162 H 1.0 0.4705496343 -2.1539917858 -0.8805952494 H 1.0 1.2999616024 0.0000316103 -1.8643294586 C 6.0 -0.8332837649 0.0000933405 -1.9236593388 H 1.0 1.6574430019 1.3087863819 0.1141749680 H 1.0 0.4706707663 2.1540697961 -0.8804022668 H 1.0 -0.1542781809 2.1564503129 1.5431098773 H 1.0 -1.3700254597 1.3241424248 0.5841179245 H 1.0 0.8560658096 -0.0000951872 2.2157230794 H 1.0 -0.8621307699 -0.0001056600 2.6168476710 H 1.0 -0.8960948193 0.8870412161 -2.5633388548 H 1.0 -1.7088845994 -0.0000054594 -1.2684772849 H 1.0 -0.8960526675 -0.8867197020 -2.5635331852 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8966291 1.5328301 2 STRETCH 1 6 2.8942222 1.5315564 3 STRETCH 1 7 2.0718591 1.0963806 4 STRETCH 1 8 2.0741835 1.0976106 5 STRETCH 2 3 2.9044067 1.5369458 6 STRETCH 2 9 2.0774280 1.0993276 7 STRETCH 2 10 2.0739596 1.0974922 8 STRETCH 3 4 2.9044236 1.5369548 9 STRETCH 3 11 2.0763622 1.0987636 10 STRETCH 3 12 2.8957734 1.5323773 11 STRETCH 4 5 2.8966740 1.5328539 12 STRETCH 4 13 2.0774273 1.0993272 13 STRETCH 4 14 2.0739580 1.0974913 14 STRETCH 5 6 2.8942167 1.5315535 15 STRETCH 5 15 2.0718595 1.0963809 16 STRETCH 5 16 2.0741809 1.0976092 17 STRETCH 6 17 2.0777904 1.0995194 18 STRETCH 6 18 2.0718766 1.0963899 19 STRETCH 12 19 2.0699288 1.0953591 20 STRETCH 12 20 2.0665867 1.0935906 21 STRETCH 12 21 2.0699324 1.0953611 22 BEND 1 2 3 1.9647839 112.5738238 23 BEND 1 2 9 1.8931652 108.4703736 24 BEND 1 2 10 1.9256705 110.3327938 25 BEND 1 6 5 1.9395282 111.1267817 26 BEND 1 6 17 1.9024514 109.0024337 27 BEND 1 6 18 1.9256684 110.3326745 28 BEND 2 1 6 1.9366388 110.9612312 29 BEND 2 1 7 1.9137408 109.6492718 30 BEND 2 1 8 1.9215094 110.0943793 31 BEND 2 3 4 1.9203602 110.0285349 32 BEND 2 3 11 1.8804192 107.7400811 33 BEND 2 3 12 1.9535385 111.9295122 34 BEND 3 2 9 1.8978409 108.7382739 35 BEND 3 2 10 1.9146006 109.6985343 36 BEND 3 4 5 1.9647529 112.5720501 37 BEND 3 4 13 1.8979181 108.7426962 38 BEND 3 4 14 1.9146259 109.6999826 39 BEND 3 12 19 1.9287227 110.5076719 40 BEND 3 12 20 1.9573578 112.1483418 41 BEND 3 12 21 1.9287211 110.5075800 42 BEND 4 3 11 1.8804462 107.7416316 43 BEND 4 3 12 1.9535415 111.9296819 44 BEND 4 5 6 1.9366187 110.9600798 45 BEND 4 5 15 1.9137349 109.6489328 46 BEND 4 5 16 1.9215435 110.0963334 47 BEND 5 4 13 1.8930882 108.4659616 48 BEND 5 4 14 1.9256730 110.3329344 49 BEND 5 6 17 1.9024775 109.0039299 50 BEND 5 6 18 1.9256852 110.3336360 51 BEND 6 1 7 1.9231766 110.1899033 52 BEND 6 1 8 1.9084081 109.3437322 53 BEND 6 5 15 1.9231768 110.1899148 54 BEND 6 5 16 1.9084089 109.3437759 55 BEND 7 1 8 1.8588184 106.5024471 56 BEND 9 2 10 1.8647314 106.8412401 57 BEND 11 3 12 1.8719303 107.2537062 58 BEND 13 4 14 1.8647363 106.8415224 59 BEND 15 5 16 1.8588101 106.5019751 60 BEND 17 6 18 1.8662784 106.9298765 61 BEND 19 12 20 1.8797225 107.7001670 62 BEND 19 12 21 1.8871800 108.1274493 63 BEND 20 12 21 1.8797123 107.6995818 64 TORSION 1 2 3 4 0.9407751 53.9024425 65 TORSION 1 2 3 12 -1.2429609 -71.2164137 66 TORSION 1 6 5 4 -0.9721133 -55.6979887 67 TORSION 1 6 5 16 1.1507365 65.9323429 68 TORSION 2 1 6 5 0.9720822 55.6962051 69 TORSION 2 1 6 17 -1.1249551 -64.4551811 70 TORSION 2 3 4 5 -0.9408006 -53.9039026 71 TORSION 2 3 4 13 1.1573785 66.3129027 72 TORSION 2 3 12 20 1.0825534 62.0257387 73 TORSION 2 3 12 21 -1.0149679 -58.1533782 74 TORSION 3 2 1 6 -0.9677362 -55.4471996 75 TORSION 3 2 1 8 1.1473928 65.7407638 76 TORSION 3 4 5 6 0.9677978 55.4507291 77 TORSION 3 4 5 16 -1.1473417 -65.7378377 78 TORSION 4 3 2 9 -1.1574679 -66.3180255 79 TORSION 4 3 12 19 1.0148040 58.1439835 80 TORSION 4 3 12 20 -1.0827314 -62.0359400 81 TORSION 4 5 6 17 1.1249085 64.4525104 82 TORSION 5 4 3 12 1.2429337 71.2148565 83 TORSION 5 6 1 8 -1.1507374 -65.9323976 84 TORSION 6 1 2 9 1.1332006 64.9276094 85 TORSION 6 5 4 13 -1.1331640 -64.9255138 86 TORSION 7 1 2 9 -0.9952847 -57.0256117 87 TORSION 7 1 2 10 1.0417490 59.6878213 88 TORSION 7 1 6 17 0.9980142 57.1820009 89 TORSION 7 1 6 18 -1.0463470 -59.9512690 90 TORSION 8 1 2 10 -0.9978221 -57.1709941 91 TORSION 8 1 6 18 0.9910494 56.7829463 92 TORSION 9 2 3 11 0.8881191 50.8854744 93 TORSION 10 2 3 11 -1.1454198 -65.6277220 94 TORSION 10 2 3 12 0.9084425 52.0499218 95 TORSION 11 3 4 13 -0.8881916 -50.8896323 96 TORSION 11 3 4 14 1.1454112 65.6272287 97 TORSION 11 3 12 19 -1.0441636 -59.8261688 98 TORSION 11 3 12 21 1.0439650 59.8147909 99 TORSION 12 3 4 14 -0.9084697 -52.0514773 100 TORSION 13 4 5 15 0.9953043 57.0267336 101 TORSION 14 4 5 15 -1.0416918 -59.6845465 102 TORSION 14 4 5 16 0.9978857 57.1746392 103 TORSION 15 5 6 17 -0.9980400 -57.1834826 104 TORSION 15 5 6 18 1.0463463 59.9512291 105 TORSION 16 5 6 18 -0.9910406 -56.7824464 106 PLA.BEND 1 2 3 11 -0.1432522 -8.2077457 107 PLA.BEND 1 6 5 15 0.0434012 2.4867057 108 PLA.BEND 2 1 6 18 -0.0258886 -1.4833073 109 PLA.BEND 2 3 4 14 0.0463996 2.6584987 110 PLA.BEND 2 3 12 19 0.0357094 2.0459988 111 PLA.BEND 3 2 1 7 0.0418930 2.4002929 112 PLA.BEND 3 4 5 15 -0.0418524 -2.3979641 113 PLA.BEND 4 3 2 10 -0.0464235 -2.6598687 114 PLA.BEND 4 3 12 21 -0.0358615 -2.0547103 115 PLA.BEND 4 5 6 18 0.0258688 1.4821711 116 PLA.BEND 5 4 3 11 0.1432461 8.2073958 117 PLA.BEND 5 6 1 7 -0.0434109 -2.4872602 118 PLA.BEND 6 1 2 10 0.0267457 1.5324159 119 PLA.BEND 6 5 4 14 -0.0266767 -1.5284605 120 PLA.BEND 8 1 2 9 0.1002170 5.7420131 121 PLA.BEND 8 1 6 17 -0.1001672 -5.7391563 122 PLA.BEND 9 2 3 12 -0.1888996 -10.8231516 123 PLA.BEND 11 3 12 20 -0.0001015 -0.0058181 124 PLA.BEND 12 3 4 13 0.1849098 10.5945531 125 PLA.BEND 13 4 5 16 -0.1011972 -5.7981702 126 PLA.BEND 16 5 6 17 0.1001516 5.7382667 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5328301 * 2.5535246 * 2.9516015 * 2 C 1.5328301 * 0.0000000 1.5369458 * 2.5184309 * 3 C 2.5535246 * 1.5369458 * 0.0000000 1.5369548 * 4 C 2.9516015 * 2.5184309 * 1.5369548 * 0.0000000 5 C 2.5263071 * 2.9515958 * 2.5535254 * 1.5328539 * 6 C 1.5315564 * 2.5248539 * 2.9815974 * 2.5248536 * 7 H 1.0963806 * 2.1637554 * 3.4950690 3.9425729 8 H 1.0976106 * 2.1703429 * 2.8502935 * 3.3734588 9 H 2.1507686 * 1.0993276 * 2.1578418 * 2.7929809 * 10 H 2.1732790 * 1.0974922 * 2.1688304 * 3.4718886 11 H 3.4753015 2.1444347 * 1.0987636 * 2.1444628 * 12 C 3.1631658 2.5435292 * 1.5323773 * 2.5435392 * 13 H 3.3523820 2.7930037 * 2.1579066 * 1.0993272 * 14 H 3.9505411 3.4718982 2.1688562 * 1.0974913 * 15 H 3.4782261 3.9425792 3.4950739 2.1637722 * 16 H 2.8098499 * 3.3734333 2.8502924 * 2.1703876 * 17 H 2.1566736 * 2.7910084 * 3.3702021 2.7909997 * 18 H 2.1713288 * 3.4790396 3.9830237 3.4790546 19 H 4.1428814 3.4941714 2.1734906 * 2.7824434 * 20 H 2.8876277 * 2.8368205 * 2.1926442 * 2.8369095 * 21 H 3.5613217 2.7825071 * 2.1734909 * 3.4941797 C C H H 1 C 2.5263071 * 1.5315564 * 1.0963806 * 1.0976106 * 2 C 2.9515958 * 2.5248539 * 2.1637554 * 2.1703429 * 3 C 2.5535254 * 2.9815974 * 3.4950690 2.8502935 * 4 C 1.5328539 * 2.5248536 * 3.9425729 3.3734588 5 C 0.0000000 1.5315535 * 3.4782249 2.8098509 * 6 C 1.5315535 * 0.0000000 2.1695133 * 2.1596435 * 7 H 3.4782249 2.1695133 * 0.0000000 1.7579720 * 8 H 2.8098509 * 2.1596435 * 1.7579720 * 0.0000000 9 H 3.3524308 2.7872707 * 2.4582396 * 3.0637705 10 H 3.9505160 3.4797692 2.5027966 * 2.4942705 * 11 H 3.4753258 3.9236904 4.2866377 3.8570497 12 C 3.1631427 3.7657361 4.1387994 2.8862268 * 13 H 2.1507318 * 2.7871848 * 4.1632139 4.0396659 14 H 2.1733010 * 3.4797720 4.9844534 4.1989312 15 H 1.0963809 * 2.1695111 * 4.3130157 3.8095628 16 H 1.0976092 * 2.1596405 * 3.8095637 2.6483367 * 17 H 2.1566903 * 1.0995194 * 2.4746198 * 3.0612340 18 H 2.1713384 * 1.0963899 * 2.5109047 * 2.4786158 * 19 H 3.5611837 4.4949795 5.1648334 3.8755731 20 H 2.8876675 * 3.4225245 3.8693348 2.3021871 * 21 H 4.1429102 4.4950713 4.3618809 3.2129661 H H H C 1 C 2.1507686 * 2.1732790 * 3.4753015 3.1631658 2 C 1.0993276 * 1.0974922 * 2.1444347 * 2.5435292 * 3 C 2.1578418 * 2.1688304 * 1.0987636 * 1.5323773 * 4 C 2.7929809 * 3.4718886 2.1444628 * 2.5435392 * 5 C 3.3524308 3.9505160 3.4753258 3.1631427 6 C 2.7872707 * 3.4797692 3.9236904 3.7657361 7 H 2.4582396 * 2.5027966 * 4.2866377 4.1387994 8 H 3.0637705 2.4942705 * 3.8570497 2.8862268 * 9 H 0.0000000 1.7641169 * 2.3988527 * 3.4740172 10 H 1.7641169 * 0.0000000 2.5090783 * 2.7254444 * 11 H 2.3988527 * 2.5090783 * 0.0000000 2.1340703 * 12 C 3.4740172 2.7254444 * 2.1340703 * 0.0000000 13 H 2.6176161 * 3.7932989 2.3989814 * 3.4740705 14 H 3.7932587 4.3080616 2.5091266 * 2.7254903 * 15 H 4.1632864 4.9844425 4.2866768 4.1387695 16 H 4.0396899 4.1988712 3.8570708 2.8861990 * 17 H 2.6023875 * 3.7914483 4.1041287 4.4708376 18 H 3.7848971 4.3182600 4.9754992 4.5405986 19 H 4.3023509 3.7345983 2.4694258 * 1.0953591 * 20 H 3.8673260 3.0886960 3.0672782 1.0935906 * 21 H 3.7238926 2.5111472 * 2.4693506 * 1.0953611 * H H H H 1 C 3.3523820 3.9505411 3.4782261 2.8098499 * 2 C 2.7930037 * 3.4718982 3.9425792 3.3734333 3 C 2.1579066 * 2.1688562 * 3.4950739 2.8502924 * 4 C 1.0993272 * 1.0974913 * 2.1637722 * 2.1703876 * 5 C 2.1507318 * 2.1733010 * 1.0963809 * 1.0976092 * 6 C 2.7871848 * 3.4797720 2.1695111 * 2.1596405 * 7 H 4.1632139 4.9844534 4.3130157 3.8095637 8 H 4.0396659 4.1989312 3.8095628 2.6483367 * 9 H 2.6176161 * 3.7932587 4.1632864 4.0396899 10 H 3.7932989 4.3080616 4.9844425 4.1988712 11 H 2.3989814 * 2.5091266 * 4.2866768 3.8570708 12 C 3.4740705 2.7254903 * 4.1387695 2.8861990 * 13 H 0.0000000 1.7641191 * 2.4581950 * 3.0637636 14 H 1.7641191 * 0.0000000 2.5027940 * 2.4943459 * 15 H 2.4581950 * 2.5027940 * 0.0000000 1.7579657 * 16 H 3.0637636 2.4943459 * 1.7579657 * 0.0000000 17 H 2.6022838 * 3.7914309 2.4746499 * 3.0612453 18 H 3.7848145 4.3182854 2.5109165 * 2.4786247 * 19 H 3.7239099 2.5111123 * 4.3617213 3.2128106 20 H 3.8674054 3.0888678 3.8693830 2.3022385 * 21 H 4.3024072 3.7346035 5.1648456 3.8755992 H H H H 1 C 2.1566736 * 2.1713288 * 4.1428814 2.8876277 * 2 C 2.7910084 * 3.4790396 3.4941714 2.8368205 * 3 C 3.3702021 3.9830237 2.1734906 * 2.1926442 * 4 C 2.7909997 * 3.4790546 2.7824434 * 2.8369095 * 5 C 2.1566903 * 2.1713384 * 3.5611837 2.8876675 * 6 C 1.0995194 * 1.0963899 * 4.4949795 3.4225245 7 H 2.4746198 * 2.5109047 * 5.1648334 3.8693348 8 H 3.0612340 2.4786158 * 3.8755731 2.3021871 * 9 H 2.6023875 * 3.7848971 4.3023509 3.8673260 10 H 3.7914483 4.3182600 3.7345983 3.0886960 11 H 4.1041287 4.9754992 2.4694258 * 3.0672782 12 C 4.4708376 4.5405986 1.0953591 * 1.0935906 * 13 H 2.6022838 * 3.7848145 3.7239099 3.8674054 14 H 3.7914309 4.3182854 2.5111123 * 3.0888678 15 H 2.4746499 * 2.5109165 * 4.3617213 3.8693830 16 H 3.0612453 2.4786247 * 3.2128106 2.3022385 * 17 H 0.0000000 1.7643980 * 5.1668666 4.3265024 18 H 1.7643980 * 0.0000000 5.2557127 3.9765239 19 H 5.1668666 5.2557127 0.0000000 1.7675253 * 20 H 4.3265024 3.9765239 1.7675253 * 0.0000000 21 H 5.1669442 5.2558140 1.7737609 * 1.7675202 * H 1 C 3.5613217 2 C 2.7825071 * 3 C 2.1734909 * 4 C 3.4941797 5 C 4.1429102 6 C 4.4950713 7 H 4.3618809 8 H 3.2129661 9 H 3.7238926 10 H 2.5111472 * 11 H 2.4693506 * 12 C 1.0953611 * 13 H 4.3024072 14 H 3.7346035 15 H 5.1648456 16 H 3.8755992 17 H 5.1669442 18 H 5.2558140 19 H 1.7737609 * 20 H 1.7675202 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 466.8 SECONDS ( 7.8 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 1302.7 SECONDS ( 21.7 MIN) CPU UTILIZATION: STEP = 49.82%, TOTAL = 35.83% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 5.92022452E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.99084E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6283 - H 21 X, SHELL 98, AO 243 0.6282 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5665 - C 3 XY, SHELL 18, AO 67 0.5628 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5558 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5550 - C 12 XY, SHELL 62, AO 189 0.5545 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5540 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5186 - C 5 XY, SHELL 30, AO 113 0.5186 - C 1 XY, SHELL 6, AO 21 0.4709 - H 8 Z, SHELL 44, AO 150 0.4709 - H 16 Z, SHELL 78, AO 215 0.4477 - H 9 Z, SHELL 48, AO 156 0.4477 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4148 - C 1 X, SHELL 2, AO 3 0.4148 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4108 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4077 - C 3 Z, SHELL 14, AO 51 0.3647 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3128 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3083 - H 17 S, SHELL 79, AO 216 0.3068 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3063 - H 9 S, SHELL 45, AO 151 0.3058 - H 16 S, SHELL 75, AO 210 0.3058 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3005 - C 6 YZ, SHELL 36, AO 138 0.2971 - C 5 XZ, SHELL 30, AO 114 0.2971 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2915 - C 2 XZ, SHELL 12, AO 45 0.2915 - C 4 XZ, SHELL 24, AO 91 0.2909 - H 20 Z, SHELL 94, AO 239 0.2895 - H 19 Z, SHELL 90, AO 233 0.2894 - H 21 Z, SHELL 98, AO 245 0.2632 - H 18 X, SHELL 86, AO 225 0.2442 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2418 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2183 - C 3 XZ, SHELL 18, AO 68 0.2165 - H 11 X, SHELL 56, AO 166 0.2144 - C 6 XZ, SHELL 36, AO 137 0.2086 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2005 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1972 - H 20 X, SHELL 94, AO 237 0.1933 - H 15 Y, SHELL 74, AO 208 0.1933 - H 7 Y, SHELL 40, AO 143 0.1927 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1696 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1572 - H 8 X, SHELL 44, AO 148 0.1572 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1344 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1290 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1167 - C 12 XX, SHELL 62, AO 186 0.1105 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1066 - C 6 XX, SHELL 36, AO 133 0.1034 - C 1 XX, SHELL 6, AO 18 0.1034 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9530E-01 - C 3 Y, SHELL 15, AO 54 0.9459E-01 - C 6 Y, SHELL 33, AO 123 0.9026E-01 - C 12 S, SHELL 59, AO 174 0.8160E-01 - C 5 Z, SHELL 27, AO 101 0.8160E-01 - C 1 Z, SHELL 3, AO 9 0.8024E-01 - C 4 Z, SHELL 21, AO 78 0.8023E-01 - C 2 Z, SHELL 9, AO 32 0.7881E-01 - C 3 Z, SHELL 15, AO 55 0.7720E-01 - C 6 S, SHELL 33, AO 121 0.7703E-01 - C 3 X, SHELL 15, AO 53 0.7647E-01 - C 5 S, SHELL 27, AO 98 0.7647E-01 - C 1 S, SHELL 3, AO 6 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7264E-01 - C 2 Y, SHELL 9, AO 31 0.7264E-01 - C 4 Y, SHELL 21, AO 77 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7214E-01 - C 1 Y, SHELL 3, AO 8 0.7028E-01 - C 12 X, SHELL 59, AO 175 0.6941E-01 - C 4 X, SHELL 21, AO 76 0.6941E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6842E-01 - C 3 S, SHELL 15, AO 52 0.6728E-01 - C 5 X, SHELL 27, AO 99 0.6727E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6378E-01 - C 6 X, SHELL 33, AO 122 0.6160E-01 - C 12 Y, SHELL 59, AO 176 0.3091E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2223E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 16 S, SHELL 76, AO 211 0.2201E-01 - H 8 S, SHELL 42, AO 146 0.2159E-01 - C 12 Y, SHELL 61, AO 184 0.2155E-01 - H 9 S, SHELL 46, AO 152 0.2155E-01 - H 13 S, SHELL 64, AO 193 0.2143E-01 - C 12 Z, SHELL 60, AO 181 0.2131E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1664E-01 - C 1 X, SHELL 4, AO 11 0.1664E-01 - C 5 X, SHELL 28, AO 103 0.1501E-01 - C 4 X, SHELL 22, AO 80 0.1501E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1413E-01 - C 6 X, SHELL 34, AO 126 0.1366E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1242E-01 - C 4 Z, SHELL 22, AO 82 0.1242E-01 - C 2 Z, SHELL 10, AO 36 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9701E-02 - C 3 X, SHELL 16, AO 57 0.9463E-02 - C 3 Z, SHELL 16, AO 59 0.8637E-02 - H 20 S, SHELL 93, AO 236 0.8337E-02 - H 18 S, SHELL 85, AO 224 0.8259E-02 - H 7 S, SHELL 39, AO 141 0.8259E-02 - H 15 S, SHELL 73, AO 206 0.7628E-02 - H 17 S, SHELL 81, AO 218 0.6776E-02 - H 13 S, SHELL 65, AO 194 0.6776E-02 - H 9 S, SHELL 47, AO 153 0.6617E-02 - H 14 S, SHELL 69, AO 200 0.6617E-02 - H 10 S, SHELL 51, AO 159 0.5883E-02 - H 11 S, SHELL 55, AO 165 0.5857E-02 - H 8 S, SHELL 43, AO 147 0.5857E-02 - H 16 S, SHELL 77, AO 212 0.5231E-02 - C 6 X, SHELL 35, AO 130 0.4871E-02 - C 12 Z, SHELL 61, AO 185 0.3688E-02 - C 12 S, SHELL 60, AO 178 0.2860E-02 - C 12 X, SHELL 61, AO 183 0.2306E-02 - C 6 S, SHELL 34, AO 125 0.2167E-02 - C 4 S, SHELL 22, AO 79 0.2167E-02 - C 2 S, SHELL 10, AO 33 0.2160E-02 - C 5 S, SHELL 28, AO 102 0.2160E-02 - C 1 S, SHELL 4, AO 10 0.1957E-02 - C 5 X, SHELL 29, AO 107 0.1956E-02 - C 1 X, SHELL 5, AO 15 0.1767E-02 - C 3 S, SHELL 16, AO 56 0.1606E-02 - C 4 X, SHELL 23, AO 84 0.1606E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1199E-02 - C 6 Z, SHELL 35, AO 132 0.1081E-02 - C 5 Z, SHELL 29, AO 109 0.1081E-02 - C 1 Z, SHELL 5, AO 17 0.9947E-03 - C 3 X, SHELL 17, AO 61 0.9145E-03 - C 4 Z, SHELL 23, AO 86 0.9144E-03 - C 2 Z, SHELL 11, AO 40 0.8581E-03 - C 6 Y, SHELL 35, AO 131 0.6930E-03 - C 3 Z, SHELL 17, AO 63 0.5950E-03 - C 3 Y, SHELL 17, AO 62 0.1340E-03 - C 12 S, SHELL 61, AO 182 0.4327E-04 - C 4 S, SHELL 23, AO 83 0.4327E-04 - C 2 S, SHELL 11, AO 37 0.4311E-04 - C 5 S, SHELL 29, AO 106 0.4311E-04 - C 1 S, SHELL 5, AO 14 0.4100E-04 - C 6 S, SHELL 35, AO 129 0.3114E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350365671 70103 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.22 , TOTAL = 477.0 SECONDS ( 8.0 MIN) WALL CLOCK TIME: STEP = 10.45 , TOTAL = 1313.2 SECONDS ( 21.9 MIN) CPU UTILIZATION: STEP = 97.80%, TOTAL = 36.32% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305091722 -273.305091722 0.007191019 0.000075886 0.000000000 1.000000000 2 1 0 -273.305092446 -0.000000724 0.001756536 0.000021101 0.000000000 1.000000000 3 2 0 -273.305092508 -0.000000062 0.000354463 0.000010378 0.000000000 1.000000000 4 3 0 -273.305092513 -0.000000005 0.000138479 0.000002399 0.000000000 1.000000000 5 4 0 -273.305092514 0.000000000 0.000016078 0.000000373 0.000000000 1.000000000 6 5 0 -273.305092514 0.000000000 0.000002520 0.000000102 0.000000000 1.000000000 7 6 0 -273.305092514 0.000000000 0.000001660 0.000000037 0.000000000 1.000000000 8 7 0 -273.305092514 0.000000000 0.000000419 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.77 SECONDS ( 1.97 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050925135 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.83 , TOTAL = 492.8 SECONDS ( 8.2 MIN) WALL CLOCK TIME: STEP = 16.67 , TOTAL = 1329.8 SECONDS ( 22.2 MIN) CPU UTILIZATION: STEP = 95.01%, TOTAL = 37.06% Smallest alpha-alpha delta epsilon is: 0.48919678 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050925135 E(1)= 0.0 E(2)= -1.0718400101 E(MP2)= -274.3769325236 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.41 , TOTAL = 521.2 SECONDS ( 8.7 MIN) WALL CLOCK TIME: STEP = 28.10 , TOTAL = 1357.9 SECONDS ( 22.6 MIN) CPU UTILIZATION: STEP = 101.10%, TOTAL = 38.38% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.11 , TOTAL = 549.4 SECONDS ( 9.2 MIN) WALL CLOCK TIME: STEP = 95.97 , TOTAL = 1453.9 SECONDS ( 24.2 MIN) CPU UTILIZATION: STEP = 29.29%, TOTAL = 37.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 549.5 SECONDS ( 9.2 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 1454.1 SECONDS ( 24.2 MIN) CPU UTILIZATION: STEP = 89.84%, TOTAL = 37.79% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.28 , TOTAL = 570.8 SECONDS ( 9.5 MIN) WALL CLOCK TIME: STEP = 21.03 , TOTAL = 1475.1 SECONDS ( 24.6 MIN) CPU UTILIZATION: STEP = 101.20%, TOTAL = 38.69% NSERCH= 4 ENERGY= -274.3769325 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001098 -0.0000740 0.0001113 2 C 6.0 -0.0001156 -0.0000659 -0.0001329 3 C 6.0 0.0001985 -0.0000083 0.0000019 4 C 6.0 -0.0000982 0.0000694 -0.0001434 5 C 6.0 0.0001052 0.0000708 0.0001165 6 C 6.0 -0.0000988 0.0000019 0.0000178 7 H 1.0 0.0000100 -0.0000033 -0.0000355 8 H 1.0 -0.0000197 -0.0000265 0.0000263 9 H 1.0 0.0000249 -0.0000193 -0.0000351 10 H 1.0 -0.0000081 0.0000122 0.0000131 11 H 1.0 0.0000748 0.0000007 0.0001057 12 C 6.0 -0.0002740 -0.0000014 -0.0001769 13 H 1.0 0.0000225 0.0000234 -0.0000270 14 H 1.0 -0.0000086 -0.0000112 0.0000133 15 H 1.0 0.0000102 0.0000033 -0.0000349 16 H 1.0 -0.0000207 0.0000277 0.0000294 17 H 1.0 -0.0000219 0.0000000 0.0000915 18 H 1.0 -0.0000226 0.0000003 -0.0000449 19 H 1.0 0.0000496 0.0000192 0.0000274 20 H 1.0 0.0000334 -0.0000002 0.0000501 21 H 1.0 0.0000493 -0.0000190 0.0000261 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. -0.1248068 -0.0000017 2 SYM.CRD. 1.0920861 -0.0000100 3 SYM.CRD. 1.5079500 0.0000287 4 SYM.CRD. -0.7360879 -0.0000490 5 SYM.CRD. 0.0029596 0.0000002 6 SYM.CRD. 0.0171201 0.0000090 7 SYM.CRD. 3.5821814 0.0001582 8 SYM.CRD. 1.5635754 0.0000842 9 SYM.CRD. -0.9443179 -0.0000923 10 SYM.CRD. 0.5996170 0.0000543 11 SYM.CRD. -0.0067266 0.0000002 12 SYM.CRD. -0.0003729 0.0000028 13 SYM.CRD. -0.0193254 -0.0000050 14 SYM.CRD. 1.0671028 0.0000516 15 SYM.CRD. 0.0050117 -0.0000028 16 SYM.CRD. 0.0101872 0.0000047 17 SYM.CRD. 0.4619920 0.0000001 18 SYM.CRD. -0.0068446 0.0000014 19 SYM.CRD. -1.2938859 0.0000152 20 SYM.CRD. -0.1321829 -0.0000012 21 SYM.CRD. -0.3521402 0.0000167 22 SYM.CRD. 0.0840081 0.0000030 23 SYM.CRD. 2.1057140 0.0000685 24 SYM.CRD. 0.1405803 0.0001102 25 SYM.CRD. 0.0061015 0.0000019 26 SYM.CRD. -0.0159661 0.0000004 27 SYM.CRD. 0.0117343 -0.0000001 28 SYM.CRD. -0.0041005 0.0000002 29 SYM.CRD. -0.0901976 -0.0000033 30 SYM.CRD. -0.0335465 0.0000016 31 SYM.CRD. 0.0363062 -0.0000160 32 SYM.CRD. 2.2460694 -0.0000477 33 SYM.CRD. 0.0134980 0.0000001 34 SYM.CRD. -0.3156085 0.0000103 35 SYM.CRD. 0.0071804 0.0000000 36 SYM.CRD. 0.2992925 0.0001293 37 SYM.CRD. 0.0754877 -0.0001322 38 SYM.CRD. -0.0320706 -0.0000889 39 SYM.CRD. 0.0013055 -0.0000032 40 SYM.CRD. -0.0498509 0.0000800 41 SYM.CRD. 0.0556846 -0.0001080 42 SYM.CRD. 0.0073279 -0.0000153 43 SYM.CRD. 0.0004117 -0.0000051 44 SYM.CRD. -0.0300610 0.0000388 45 SYM.CRD. -0.0001866 -0.0000020 46 SYM.CRD. 0.0273483 -0.0000171 47 SYM.CRD. 0.0003022 0.0000001 48 SYM.CRD. -0.0454466 0.0000413 49 SYM.CRD. -0.0004303 -0.0000031 50 SYM.CRD. 0.0143996 -0.0000066 51 SYM.CRD. -0.0009044 -0.0000018 52 SYM.CRD. 0.0144740 -0.0000150 53 SYM.CRD. 0.0084373 0.0000342 54 SYM.CRD. -0.0000139 -0.0000028 55 SYM.CRD. 0.0004687 0.0000020 56 SYM.CRD. 0.0346136 0.0000158 57 SYM.CRD. 0.0296492 -0.0001021 MAXIMUM GRADIENT = 0.0001582 RMS GRADIENT = 0.0000506 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000019887 PREDICTED ENERGY CHANGE WAS -0.0000014370 RATIO= 1.384 GDIIS STEP HAS LENGTH = 0.002993 RADIUS OF STEP TAKEN= 0.00299 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000121 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00188779 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 570.8 SECONDS ( 9.5 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1475.2 SECONDS ( 24.6 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 38.69% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.3310773646 -1.2629829190 0.9323029251 C 6.0 0.6265456201 -1.2590553340 -0.2643771204 C 6.0 0.4795375640 0.0000440484 -1.1333821774 C 6.0 0.6265760401 1.2590465218 -0.2642774160 C 6.0 -0.3310759081 1.2629061099 0.9323751255 C 6.0 -0.1533650091 -0.0000657798 1.7799459797 H 1.0 -0.1543328501 -2.1562718796 1.5429674662 H 1.0 -1.3700544309 -1.3238375415 0.5837387811 H 1.0 1.6573410752 -1.3085861728 0.1143722641 H 1.0 0.4704240787 -2.1538091787 -0.8804984598 H 1.0 1.2996848824 0.0000436889 -1.8646105090 C 6.0 -0.8331366758 0.0001067553 -1.9233356773 H 1.0 1.6573469922 1.3085010972 0.1145424306 H 1.0 0.4705179186 2.1538686505 -0.8803097552 H 1.0 -0.1543355835 2.1561547021 1.5430987129 H 1.0 -1.3700464145 1.3237869042 0.5838022139 H 1.0 0.8563331766 -0.0000977004 2.2150972445 H 1.0 -0.8620296777 -0.0001028095 2.6165810983 H 1.0 -0.8964946470 0.8869501473 -2.5631239166 H 1.0 -1.7089115169 0.0000043745 -1.2683908910 H 1.0 -0.8964472587 -0.8865980309 -2.5633225721 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8963407 1.5326775 2 STRETCH 1 6 2.8938366 1.5313524 3 STRETCH 1 7 2.0719147 1.0964100 4 STRETCH 1 8 2.0741185 1.0975762 5 STRETCH 2 3 2.9043513 1.5369165 6 STRETCH 2 9 2.0773615 1.0992923 7 STRETCH 2 10 2.0740240 1.0975263 8 STRETCH 3 4 2.9043133 1.5368964 9 STRETCH 3 11 2.0764096 1.0987886 10 STRETCH 3 12 2.8951321 1.5320379 11 STRETCH 4 5 2.8963340 1.5326740 12 STRETCH 4 13 2.0773574 1.0992902 13 STRETCH 4 14 2.0740178 1.0975229 14 STRETCH 5 6 2.8938461 1.5313574 15 STRETCH 5 15 2.0719134 1.0964094 16 STRETCH 5 16 2.0741148 1.0975743 17 STRETCH 6 17 2.0777082 1.0994758 18 STRETCH 6 18 2.0719569 1.0964324 19 STRETCH 12 19 2.0699484 1.0953695 20 STRETCH 12 20 2.0665814 1.0935878 21 STRETCH 12 21 2.0699505 1.0953706 22 BEND 1 2 3 1.9647087 112.5695174 23 BEND 1 2 9 1.8930958 108.4664003 24 BEND 1 2 10 1.9255300 110.3247404 25 BEND 1 6 5 1.9394266 111.1209561 26 BEND 1 6 17 1.9024681 109.0033937 27 BEND 1 6 18 1.9255232 110.3243546 28 BEND 2 1 6 1.9364492 110.9503641 29 BEND 2 1 7 1.9137127 109.6476615 30 BEND 2 1 8 1.9215776 110.0982877 31 BEND 2 3 4 1.9200683 110.0118101 32 BEND 2 3 11 1.8806133 107.7512078 33 BEND 2 3 12 1.9536111 111.9336735 34 BEND 3 2 9 1.8980181 108.7484251 35 BEND 3 2 10 1.9143781 109.6857836 36 BEND 3 4 5 1.9647041 112.5692527 37 BEND 3 4 13 1.8980394 108.7496461 38 BEND 3 4 14 1.9143963 109.6868262 39 BEND 3 12 19 1.9291788 110.5338024 40 BEND 3 12 20 1.9577372 112.1700813 41 BEND 3 12 21 1.9291679 110.5331796 42 BEND 4 3 11 1.8806479 107.7531884 43 BEND 4 3 12 1.9535985 111.9329467 44 BEND 4 5 6 1.9364361 110.9496163 45 BEND 4 5 15 1.9137086 109.6474268 46 BEND 4 5 16 1.9215911 110.0990583 47 BEND 5 4 13 1.8930573 108.4641925 48 BEND 5 4 14 1.9255277 110.3246117 49 BEND 5 6 17 1.9024970 109.0050472 50 BEND 5 6 18 1.9255437 110.3255281 51 BEND 6 1 7 1.9229482 110.1768186 52 BEND 6 1 8 1.9085469 109.3516843 53 BEND 6 5 15 1.9229428 110.1765070 54 BEND 6 5 16 1.9085565 109.3522315 55 BEND 7 1 8 1.8590758 106.5171944 56 BEND 9 2 10 1.8650937 106.8619954 57 BEND 11 3 12 1.8717138 107.2413035 58 BEND 13 4 14 1.8650998 106.8623474 59 BEND 15 5 16 1.8590760 106.5172106 60 BEND 17 6 18 1.8666525 106.9513128 61 BEND 19 12 20 1.8792232 107.6715591 62 BEND 19 12 21 1.8868240 108.1070493 63 BEND 20 12 21 1.8792142 107.6710405 64 TORSION 1 2 3 4 0.9410614 53.9188477 65 TORSION 1 2 3 12 -1.2425832 -71.1947705 66 TORSION 1 6 5 4 -0.9726270 -55.7274222 67 TORSION 1 6 5 16 1.1502622 65.9051689 68 TORSION 2 1 6 5 0.9726028 55.7260367 69 TORSION 2 1 6 17 -1.1244062 -64.4237281 70 TORSION 2 3 4 5 -0.9410908 -53.9205294 71 TORSION 2 3 4 13 1.1571009 66.2969961 72 TORSION 2 3 12 20 1.0824112 62.0175939 73 TORSION 2 3 12 21 -1.0150390 -58.1574503 74 TORSION 3 2 1 6 -0.9681830 -55.4728003 75 TORSION 3 2 1 8 1.1470411 65.7206122 76 TORSION 3 4 5 6 0.9682397 55.4760508 77 TORSION 3 4 5 16 -1.1469967 -65.7180723 78 TORSION 4 3 2 9 -1.1571671 -66.3007885 79 TORSION 4 3 12 19 1.0148821 58.1484594 80 TORSION 4 3 12 20 -1.0825871 -62.0276731 81 TORSION 4 5 6 17 1.1243649 64.4213622 82 TORSION 5 4 3 12 1.2425611 71.1935050 83 TORSION 5 6 1 8 -1.1502716 -65.9057102 84 TORSION 6 1 2 9 1.1328814 64.9093220 85 TORSION 6 5 4 13 -1.1328223 -64.9059389 86 TORSION 7 1 2 9 -0.9951726 -57.0191915 87 TORSION 7 1 2 10 1.0421783 59.7124162 88 TORSION 7 1 6 17 0.9982466 57.1953196 89 TORSION 7 1 6 18 -1.0464944 -59.9597106 90 TORSION 8 1 2 10 -0.9977289 -57.1656578 91 TORSION 8 1 6 18 0.9911637 56.7894948 92 TORSION 9 2 3 11 0.8886131 50.9137798 93 TORSION 10 2 3 11 -1.1453371 -65.6229834 94 TORSION 10 2 3 12 0.9084235 52.0488301 95 TORSION 11 3 4 13 -0.8886578 -50.9163393 96 TORSION 11 3 4 14 1.1453221 65.6221235 97 TORSION 11 3 12 19 -1.0442289 -59.8299072 98 TORSION 11 3 12 21 1.0440370 59.8189162 99 TORSION 12 3 4 14 -0.9084527 -52.0505069 100 TORSION 13 4 5 15 0.9952135 57.0215316 101 TORSION 14 4 5 15 -1.0421211 -59.7091412 102 TORSION 14 4 5 16 0.9977919 57.1692653 103 TORSION 15 5 6 17 -0.9982704 -57.1966797 104 TORSION 15 5 6 18 1.0464996 59.9600081 105 TORSION 16 5 6 18 -0.9911613 -56.7893589 106 PLA.BEND 1 2 3 11 -0.1428147 -8.1826800 107 PLA.BEND 1 6 5 15 0.0432160 2.4760939 108 PLA.BEND 2 1 6 18 -0.0257325 -1.4743635 109 PLA.BEND 2 3 4 14 0.0464979 2.6641323 110 PLA.BEND 2 3 12 19 0.0355152 2.0348682 111 PLA.BEND 3 2 1 7 0.0418799 2.3995433 112 PLA.BEND 3 4 5 15 -0.0418444 -2.3975098 113 PLA.BEND 4 3 2 10 -0.0465322 -2.6660986 114 PLA.BEND 4 3 12 21 -0.0356609 -2.0432179 115 PLA.BEND 4 5 6 18 0.0257211 1.4737095 116 PLA.BEND 5 4 3 11 0.1428078 8.1822822 117 PLA.BEND 5 6 1 7 -0.0432222 -2.4764480 118 PLA.BEND 6 1 2 10 0.0267458 1.5324219 119 PLA.BEND 6 5 4 14 -0.0266756 -1.5283972 120 PLA.BEND 8 1 2 9 0.1000042 5.7298209 121 PLA.BEND 8 1 6 17 -0.0996964 -5.7121828 122 PLA.BEND 9 2 3 12 -0.1885175 -10.8012553 123 PLA.BEND 11 3 12 20 -0.0001007 -0.0057683 124 PLA.BEND 12 3 4 13 0.1845725 10.5752233 125 PLA.BEND 13 4 5 16 -0.1009663 -5.7849408 126 PLA.BEND 16 5 6 17 0.0996710 5.7107288 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5326775 * 2.5533093 * 2.9511925 * 2 C 1.5326775 * 0.0000000 1.5369165 * 2.5181019 * 3 C 2.5533093 * 1.5369165 * 0.0000000 1.5368964 * 4 C 2.9511925 * 2.5181019 * 1.5368964 * 0.0000000 5 C 2.5258890 * 2.9511937 * 2.5532857 * 1.5326740 * 6 C 1.5313524 * 2.5243954 * 2.9812827 * 2.5243853 * 7 H 1.0964100 * 2.1636227 * 3.4949016 3.9421254 8 H 1.0975762 * 2.1702325 * 2.8499399 * 3.3729742 9 H 2.1505576 * 1.0992923 * 2.1579215 * 2.7925955 * 10 H 2.1730681 * 1.0975263 * 2.1686671 * 3.4715552 11 H 3.4752477 2.1445731 * 1.0987886 * 2.1445815 * 12 C 3.1626146 2.5432863 * 1.5320379 * 2.5432587 * 13 H 3.3518791 2.7925754 * 2.1579181 * 1.0992902 * 14 H 3.9500626 3.4715656 2.1686603 * 1.0975229 * 15 H 3.4777595 3.9421319 3.4948760 2.1636161 * 16 H 2.8093215 * 3.3729604 2.8499085 * 2.1702377 * 17 H 2.1564749 * 2.7902634 * 3.3696126 2.7902565 * 18 H 2.1710757 * 3.4786115 3.9827161 3.4786132 19 H 4.1424531 3.4941706 2.1735290 * 2.7826058 * 20 H 2.8873201 * 2.8368354 * 2.1926096 * 2.8368879 * 21 H 3.5609979 2.7826933 * 2.1735220 * 3.4941378 C C H H 1 C 2.5258890 * 1.5313524 * 1.0964100 * 1.0975762 * 2 C 2.9511937 * 2.5243954 * 2.1636227 * 2.1702325 * 3 C 2.5532857 * 2.9812827 * 3.4949016 2.8499399 * 4 C 1.5326740 * 2.5243853 * 3.9421254 3.3729742 5 C 0.0000000 1.5313574 * 3.4777635 2.8093178 * 6 C 1.5313574 * 0.0000000 2.1691898 * 2.1595408 * 7 H 3.4777635 2.1691898 * 0.0000000 1.7581370 * 8 H 2.8093178 * 2.1595408 * 1.7581370 * 0.0000000 9 H 3.3519402 2.7865782 * 2.4579702 * 3.0636026 10 H 3.9500451 3.4793229 2.5027014 * 2.4940338 * 11 H 3.4752454 3.9235374 4.2866598 3.8567582 12 C 3.1625641 3.7651540 4.1383573 2.8855730 * 13 H 2.1505243 * 2.7865021 * 4.1625994 4.0391226 14 H 2.1730608 * 3.4793137 4.9839766 4.1982836 15 H 1.0964094 * 2.1691898 * 4.3124266 3.8090274 16 H 1.0975743 * 2.1595508 * 3.8090375 2.6476244 * 17 H 2.1565006 * 1.0994758 * 2.4743264 * 3.0611141 18 H 2.1710949 * 1.0964324 * 2.5104872 * 2.4784694 * 19 H 3.5608362 4.4945851 5.1644933 3.8748659 20 H 2.8873384 * 3.4222920 3.8691056 2.3016876 * 21 H 4.1424528 4.4946738 4.3616996 3.2123943 H H H C 1 C 2.1505576 * 2.1730681 * 3.4752477 3.1626146 2 C 1.0992923 * 1.0975263 * 2.1445731 * 2.5432863 * 3 C 2.1579215 * 2.1686671 * 1.0987886 * 1.5320379 * 4 C 2.7925955 * 3.4715552 2.1445815 * 2.5432587 * 5 C 3.3519402 3.9500451 3.4752454 3.1625641 6 C 2.7865782 * 3.4793229 3.9235374 3.7651540 7 H 2.4579702 * 2.5027014 * 4.2866598 4.1383573 8 H 3.0636026 2.4940338 * 3.8567582 2.8855730 * 9 H 0.0000000 1.7643530 * 2.3993338 * 3.4738178 10 H 1.7643530 * 0.0000000 2.5090301 * 2.7250934 * 11 H 2.3993338 * 2.5090301 * 0.0000000 2.1336299 * 12 C 3.4738178 2.7250934 * 2.1336299 * 0.0000000 13 H 2.6170873 * 3.7929520 2.3993810 * 3.4738094 14 H 3.7929586 4.3076778 2.5090492 * 2.7250887 * 15 H 4.1626747 4.9839680 4.2866621 4.1382945 16 H 4.0391617 4.1982357 3.8567455 2.8855054 * 17 H 2.6013076 * 3.7907930 4.1037271 4.4700040 18 H 3.7842313 4.3178061 4.9753480 4.5400087 19 H 4.3024926 3.7344226 2.4693579 * 1.0953695 * 20 H 3.8673117 3.0885072 3.0671045 1.0935878 * 21 H 3.7242393 2.5111866 * 2.4692769 * 1.0953706 * H H H H 1 C 3.3518791 3.9500626 3.4777595 2.8093215 * 2 C 2.7925754 * 3.4715656 3.9421319 3.3729604 3 C 2.1579181 * 2.1686603 * 3.4948760 2.8499085 * 4 C 1.0992902 * 1.0975229 * 2.1636161 * 2.1702377 * 5 C 2.1505243 * 2.1730608 * 1.0964094 * 1.0975743 * 6 C 2.7865021 * 3.4793137 2.1691898 * 2.1595508 * 7 H 4.1625994 4.9839766 4.3124266 3.8090375 8 H 4.0391226 4.1982836 3.8090274 2.6476244 * 9 H 2.6170873 * 3.7929586 4.1626747 4.0391617 10 H 3.7929520 4.3076778 4.9839680 4.1982357 11 H 2.3993810 * 2.5090492 * 4.2866621 3.8567455 12 C 3.4738094 2.7250887 * 4.1382945 2.8855054 * 13 H 0.0000000 1.7643527 * 2.4579429 * 3.0635844 14 H 1.7643527 * 0.0000000 2.5026697 * 2.4940603 * 15 H 2.4579429 * 2.5026697 * 0.0000000 1.7581350 * 16 H 3.0635844 2.4940603 * 1.7581350 * 0.0000000 17 H 2.6012275 * 3.7907742 2.4743601 * 3.0611370 18 H 3.7841644 4.3178145 2.5105063 * 2.4784985 * 19 H 3.7242059 2.5111092 * 4.3615071 3.2121989 20 H 3.8673459 3.0886325 3.8691297 2.3017057 * 21 H 4.3024744 3.7343759 5.1644719 3.8748538 H H H H 1 C 2.1564749 * 2.1710757 * 4.1424531 2.8873201 * 2 C 2.7902634 * 3.4786115 3.4941706 2.8368354 * 3 C 3.3696126 3.9827161 2.1735290 * 2.1926096 * 4 C 2.7902565 * 3.4786132 2.7826058 * 2.8368879 * 5 C 2.1565006 * 2.1710949 * 3.5608362 2.8873384 * 6 C 1.0994758 * 1.0964324 * 4.4945851 3.4222920 7 H 2.4743264 * 2.5104872 * 5.1644933 3.8691056 8 H 3.0611141 2.4784694 * 3.8748659 2.3016876 * 9 H 2.6013076 * 3.7842313 4.3024926 3.8673117 10 H 3.7907930 4.3178061 3.7344226 3.0885072 11 H 4.1037271 4.9753480 2.4693579 * 3.0671045 12 C 4.4700040 4.5400087 1.0953695 * 1.0935878 * 13 H 2.6012275 * 3.7841644 3.7242059 3.8673459 14 H 3.7907742 4.3178145 2.5111092 * 3.0886325 15 H 2.4743601 * 2.5105063 * 4.3615071 3.8691297 16 H 3.0611370 2.4784985 * 3.2121989 2.3017057 * 17 H 0.0000000 1.7646417 * 5.1663001 4.3261033 18 H 1.7646417 * 0.0000000 5.2552255 3.9762063 19 H 5.1663001 5.2552255 0.0000000 1.7672090 * 20 H 4.3261033 3.9762063 1.7672090 * 0.0000000 21 H 5.1663738 5.2553269 1.7735482 * 1.7672040 * H 1 C 3.5609979 2 C 2.7826933 * 3 C 2.1735220 * 4 C 3.4941378 5 C 4.1424528 6 C 4.4946738 7 H 4.3616996 8 H 3.2123943 9 H 3.7242393 10 H 2.5111866 * 11 H 2.4692769 * 12 C 1.0953706 * 13 H 4.3024744 14 H 3.7343759 15 H 5.1644719 16 H 3.8748538 17 H 5.1663738 18 H 5.2553269 19 H 1.7735482 * 20 H 1.7672040 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 570.8 SECONDS ( 9.5 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 1475.3 SECONDS ( 24.6 MIN) CPU UTILIZATION: STEP = 16.32%, TOTAL = 38.69% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 5.92078862E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98851E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6281 - H 21 X, SHELL 98, AO 243 0.6281 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5771 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5628 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5558 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5547 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5357 - C 4 XY, SHELL 24, AO 90 0.5356 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4707 - H 8 Z, SHELL 44, AO 150 0.4707 - H 16 Z, SHELL 78, AO 215 0.4475 - H 9 Z, SHELL 48, AO 156 0.4475 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4107 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3648 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3063 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2969 - C 1 XZ, SHELL 6, AO 22 0.2969 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2913 - C 2 XZ, SHELL 12, AO 45 0.2913 - C 4 XZ, SHELL 24, AO 91 0.2910 - H 20 Z, SHELL 94, AO 239 0.2894 - H 19 Z, SHELL 90, AO 233 0.2893 - H 21 Z, SHELL 98, AO 245 0.2632 - H 18 X, SHELL 86, AO 225 0.2441 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2165 - H 11 X, SHELL 56, AO 166 0.2144 - C 6 XZ, SHELL 36, AO 137 0.2086 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2005 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1971 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1695 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1166 - C 12 XX, SHELL 62, AO 186 0.1105 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1066 - C 6 XX, SHELL 36, AO 133 0.1034 - C 1 XX, SHELL 6, AO 18 0.1034 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9529E-01 - C 3 Y, SHELL 15, AO 54 0.9451E-01 - C 6 Y, SHELL 33, AO 123 0.9027E-01 - C 12 S, SHELL 59, AO 174 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.8020E-01 - C 4 Z, SHELL 21, AO 78 0.7876E-01 - C 3 Z, SHELL 15, AO 55 0.7717E-01 - C 6 S, SHELL 33, AO 121 0.7700E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7264E-01 - C 4 Y, SHELL 21, AO 77 0.7213E-01 - C 5 Y, SHELL 27, AO 100 0.7212E-01 - C 1 Y, SHELL 3, AO 8 0.7021E-01 - C 12 X, SHELL 59, AO 175 0.6939E-01 - C 4 X, SHELL 21, AO 76 0.6939E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6725E-01 - C 1 X, SHELL 3, AO 7 0.6725E-01 - C 5 X, SHELL 27, AO 99 0.6525E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6162E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2222E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2156E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2129E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1661E-01 - C 1 X, SHELL 4, AO 11 0.1661E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1365E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9451E-02 - C 3 Z, SHELL 16, AO 59 0.8639E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8253E-02 - H 7 S, SHELL 39, AO 141 0.8253E-02 - H 15 S, SHELL 73, AO 206 0.7624E-02 - H 17 S, SHELL 81, AO 218 0.6773E-02 - H 9 S, SHELL 47, AO 153 0.6773E-02 - H 13 S, SHELL 65, AO 194 0.6614E-02 - H 10 S, SHELL 51, AO 159 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5854E-02 - H 8 S, SHELL 43, AO 147 0.5854E-02 - H 16 S, SHELL 77, AO 212 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4866E-02 - C 12 Z, SHELL 61, AO 185 0.3685E-02 - C 12 S, SHELL 60, AO 178 0.2857E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1954E-02 - C 1 X, SHELL 5, AO 15 0.1954E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1081E-02 - C 5 Z, SHELL 29, AO 109 0.1081E-02 - C 1 Z, SHELL 5, AO 17 0.9934E-03 - C 3 X, SHELL 17, AO 61 0.9143E-03 - C 2 Z, SHELL 11, AO 40 0.9143E-03 - C 4 Z, SHELL 23, AO 86 0.8576E-03 - C 6 Y, SHELL 35, AO 131 0.6926E-03 - C 3 Z, SHELL 17, AO 63 0.5954E-03 - C 3 Y, SHELL 17, AO 62 0.1338E-03 - C 12 S, SHELL 61, AO 182 0.4324E-04 - C 2 S, SHELL 11, AO 37 0.4324E-04 - C 4 S, SHELL 23, AO 83 0.4306E-04 - C 1 S, SHELL 5, AO 14 0.4306E-04 - C 5 S, SHELL 29, AO 106 0.4096E-04 - C 6 S, SHELL 35, AO 129 0.3112E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350390888 70107 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.26 , TOTAL = 581.1 SECONDS ( 9.7 MIN) WALL CLOCK TIME: STEP = 10.39 , TOTAL = 1485.7 SECONDS ( 24.8 MIN) CPU UTILIZATION: STEP = 98.75%, TOTAL = 39.11% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305087481 -273.305087481 0.006301006 0.000034546 0.000000000 1.000000000 2 1 0 -273.305087669 -0.000000188 0.001494240 0.000011209 0.000000000 1.000000000 3 2 0 -273.305087682 -0.000000013 0.000281410 0.000005893 0.000000000 1.000000000 4 3 0 -273.305087684 -0.000000001 0.000111419 0.000000951 0.000000000 1.000000000 5 4 0 -273.305087684 0.000000000 0.000011313 0.000000180 0.000000000 1.000000000 6 5 0 -273.305087684 0.000000000 0.000002237 0.000000053 0.000000000 1.000000000 7 6 0 -273.305087684 0.000000000 0.000001053 0.000000016 0.000000000 1.000000000 8 7 0 -273.305087684 0.000000000 0.000000280 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.93 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050876837 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.99 , TOTAL = 596.0 SECONDS ( 9.9 MIN) WALL CLOCK TIME: STEP = 15.68 , TOTAL = 1501.3 SECONDS ( 25.0 MIN) CPU UTILIZATION: STEP = 95.63%, TOTAL = 39.70% Smallest alpha-alpha delta epsilon is: 0.48913255 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050876837 E(1)= 0.0 E(2)= -1.0718453636 E(MP2)= -274.3769330473 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.36 , TOTAL = 624.4 SECONDS ( 10.4 MIN) WALL CLOCK TIME: STEP = 27.76 , TOTAL = 1529.1 SECONDS ( 25.5 MIN) CPU UTILIZATION: STEP = 102.15%, TOTAL = 40.83% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 8 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.06 , TOTAL = 653.5 SECONDS ( 10.9 MIN) WALL CLOCK TIME: STEP = 100.25 , TOTAL = 1629.4 SECONDS ( 27.2 MIN) CPU UTILIZATION: STEP = 28.99%, TOTAL = 40.11% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 653.6 SECONDS ( 10.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 1629.5 SECONDS ( 27.2 MIN) CPU UTILIZATION: STEP = 97.91%, TOTAL = 40.11% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 675.2 SECONDS ( 11.3 MIN) WALL CLOCK TIME: STEP = 23.21 , TOTAL = 1652.7 SECONDS ( 27.5 MIN) CPU UTILIZATION: STEP = 93.09%, TOTAL = 40.86% NSERCH= 5 ENERGY= -274.3769330 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000788 0.0000113 0.0000663 2 C 6.0 -0.0000819 0.0000092 -0.0000256 3 C 6.0 0.0000648 0.0000014 -0.0000366 4 C 6.0 -0.0000803 -0.0000071 -0.0000313 5 C 6.0 0.0000833 -0.0000082 0.0000537 6 C 6.0 0.0000130 -0.0000066 -0.0000682 7 H 1.0 0.0000372 0.0000021 -0.0000068 8 H 1.0 -0.0000032 -0.0000145 0.0000176 9 H 1.0 0.0000033 -0.0000088 -0.0000127 10 H 1.0 -0.0000501 0.0000118 -0.0000077 11 H 1.0 0.0000587 -0.0000003 0.0000655 12 C 6.0 -0.0000315 0.0000026 -0.0000582 13 H 1.0 0.0000010 0.0000079 -0.0000100 14 H 1.0 -0.0000514 -0.0000128 -0.0000062 15 H 1.0 0.0000376 -0.0000026 -0.0000060 16 H 1.0 -0.0000026 0.0000157 0.0000179 17 H 1.0 -0.0000304 -0.0000006 0.0000570 18 H 1.0 -0.0000707 -0.0000001 -0.0000546 19 H 1.0 0.0000013 0.0000039 0.0000195 20 H 1.0 0.0000210 -0.0000005 0.0000077 21 H 1.0 0.0000021 -0.0000040 0.0000188 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. -0.1247866 0.0000043 2 SYM.CRD. 1.0919806 -0.0000201 3 SYM.CRD. 1.5079646 -0.0000102 4 SYM.CRD. -0.7359528 -0.0000092 5 SYM.CRD. 0.0029584 0.0000046 6 SYM.CRD. 0.0170961 -0.0000045 7 SYM.CRD. 3.5817292 -0.0000230 8 SYM.CRD. 1.5632951 0.0000063 9 SYM.CRD. -0.9441265 0.0000064 10 SYM.CRD. 0.5992622 -0.0000141 11 SYM.CRD. -0.0067208 -0.0000006 12 SYM.CRD. -0.0003852 0.0000015 13 SYM.CRD. -0.0193095 0.0000040 14 SYM.CRD. 1.0670336 -0.0000179 15 SYM.CRD. 0.0050279 -0.0000022 16 SYM.CRD. 0.0101684 -0.0000011 17 SYM.CRD. 0.4619964 -0.0000188 18 SYM.CRD. -0.0068494 0.0000002 19 SYM.CRD. -1.2940881 0.0000450 20 SYM.CRD. -0.1320440 0.0000468 21 SYM.CRD. -0.3522870 0.0000229 22 SYM.CRD. 0.0839929 -0.0000014 23 SYM.CRD. 2.1055223 -0.0000194 24 SYM.CRD. 0.1400706 0.0000597 25 SYM.CRD. 0.0060956 0.0000000 26 SYM.CRD. -0.0159676 -0.0000005 27 SYM.CRD. 0.0118300 0.0000113 28 SYM.CRD. -0.0041029 -0.0000006 29 SYM.CRD. -0.0901590 0.0000009 30 SYM.CRD. -0.0335587 0.0000001 31 SYM.CRD. 0.0363123 -0.0000145 32 SYM.CRD. 2.2464596 0.0000337 33 SYM.CRD. 0.0135022 0.0000000 34 SYM.CRD. -0.3156996 -0.0000029 35 SYM.CRD. 0.0071804 0.0000008 36 SYM.CRD. 0.2988092 0.0001174 37 SYM.CRD. 0.0759398 -0.0000459 38 SYM.CRD. -0.0315924 -0.0000049 39 SYM.CRD. 0.0013142 -0.0000014 40 SYM.CRD. -0.0500685 0.0000380 41 SYM.CRD. 0.0558712 -0.0000291 42 SYM.CRD. 0.0073579 -0.0000092 43 SYM.CRD. 0.0004249 0.0000007 44 SYM.CRD. -0.0297812 0.0000136 45 SYM.CRD. -0.0001779 0.0000019 46 SYM.CRD. 0.0271415 0.0000322 47 SYM.CRD. 0.0002954 0.0000021 48 SYM.CRD. -0.0452321 -0.0000283 49 SYM.CRD. -0.0004161 0.0000002 50 SYM.CRD. 0.0144191 -0.0000127 51 SYM.CRD. -0.0008975 -0.0000006 52 SYM.CRD. 0.0145401 -0.0000185 53 SYM.CRD. 0.0085014 0.0000124 54 SYM.CRD. -0.0000062 0.0000000 55 SYM.CRD. 0.0004619 0.0000002 56 SYM.CRD. 0.0344902 -0.0000039 57 SYM.CRD. 0.0303802 -0.0000425 MAXIMUM GRADIENT = 0.0001174 RMS GRADIENT = 0.0000248 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000005236 PREDICTED ENERGY CHANGE WAS -0.0000004162 RATIO= 1.258 GDIIS STEP HAS LENGTH = 0.002247 RADIUS OF STEP TAKEN= 0.00225 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000075 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00144953 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 675.2 SECONDS ( 11.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1652.7 SECONDS ( 27.5 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 40.86% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.3311889720 -1.2629201239 0.9321875272 C 6.0 0.6266394892 -1.2590132879 -0.2642907714 C 6.0 0.4794580000 0.0000403050 -1.1333717578 C 6.0 0.6266651384 1.2589938101 -0.2641740283 C 6.0 -0.3311916225 1.2628534612 0.9322870167 C 6.0 -0.1532477184 -0.0000531623 1.7798626466 H 1.0 -0.1544614269 -2.1561624348 1.5429458898 H 1.0 -1.3701368610 -1.3237354665 0.5835765012 H 1.0 1.6573726470 -1.3084894214 0.1145895892 H 1.0 0.4705751040 -2.1537869783 -0.8804073124 H 1.0 1.2993813521 0.0000454298 -1.8648662523 C 6.0 -0.8331021832 0.0000993643 -1.9232128460 H 1.0 1.6573916013 1.3083768504 0.1147406936 H 1.0 0.4706671824 2.1538359078 -0.8802086085 H 1.0 -0.1544668170 2.1560556854 1.5431027698 H 1.0 -1.3701325594 1.3236974401 0.5836631713 H 1.0 0.8565804631 -0.0000862065 2.2146895546 H 1.0 -0.8617273717 -0.0000923430 2.6166599595 H 1.0 -0.8966557591 0.8868780749 -2.5631117473 H 1.0 -1.7091151715 -0.0000057301 -1.2685474999 H 1.0 -0.8966084207 -0.8865360351 -2.5633130052 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8962856 1.5326483 2 STRETCH 1 6 2.8938422 1.5313553 3 STRETCH 1 7 2.0719365 1.0964216 4 STRETCH 1 8 2.0740903 1.0975613 5 STRETCH 2 3 2.9043929 1.5369385 6 STRETCH 2 9 2.0773317 1.0992766 7 STRETCH 2 10 2.0740342 1.0975316 8 STRETCH 3 4 2.9043674 1.5369250 9 STRETCH 3 11 2.0764285 1.0987987 10 STRETCH 3 12 2.8948379 1.5318822 11 STRETCH 4 5 2.8962934 1.5326524 12 STRETCH 4 13 2.0773343 1.0992780 13 STRETCH 4 14 2.0740348 1.0975319 14 STRETCH 5 6 2.8938005 1.5313333 15 STRETCH 5 15 2.0719343 1.0964204 16 STRETCH 5 16 2.0740886 1.0975604 17 STRETCH 6 17 2.0776913 1.0994669 18 STRETCH 6 18 2.0719648 1.0964366 19 STRETCH 12 19 2.0699930 1.0953931 20 STRETCH 12 20 2.0666257 1.0936112 21 STRETCH 12 21 2.0699908 1.0953920 22 BEND 1 2 3 1.9645695 112.5615403 23 BEND 1 2 9 1.8931527 108.4696585 24 BEND 1 2 10 1.9254789 110.3218120 25 BEND 1 6 5 1.9393134 111.1144743 26 BEND 1 6 17 1.9024651 109.0032222 27 BEND 1 6 18 1.9255416 110.3254080 28 BEND 2 1 6 1.9362906 110.9412767 29 BEND 2 1 7 1.9136843 109.6460357 30 BEND 2 1 8 1.9217151 110.1061656 31 BEND 2 3 4 1.9199137 110.0029549 32 BEND 2 3 11 1.8807205 107.7573493 33 BEND 2 3 12 1.9537235 111.9401101 34 BEND 3 2 9 1.8981687 108.7570577 35 BEND 3 2 10 1.9143226 109.6826027 36 BEND 3 4 5 1.9645887 112.5626383 37 BEND 3 4 13 1.8981572 108.7563949 38 BEND 3 4 14 1.9143266 109.6828366 39 BEND 3 12 19 1.9293754 110.5450656 40 BEND 3 12 20 1.9580968 112.1906808 41 BEND 3 12 21 1.9293707 110.5448001 42 BEND 4 3 11 1.8807554 107.7593440 43 BEND 4 3 12 1.9537166 111.9397138 44 BEND 4 5 6 1.9362577 110.9393957 45 BEND 4 5 15 1.9136922 109.6464889 46 BEND 4 5 16 1.9217212 110.1065138 47 BEND 5 4 13 1.8931457 108.4692561 48 BEND 5 4 14 1.9254730 110.3214758 49 BEND 5 6 17 1.9024970 109.0050497 50 BEND 5 6 18 1.9255557 110.3262170 51 BEND 6 1 7 1.9227912 110.1678215 52 BEND 6 1 8 1.9086966 109.3602611 53 BEND 6 5 15 1.9227949 110.1680350 54 BEND 6 5 16 1.9087122 109.3611560 55 BEND 7 1 8 1.8591429 106.5210445 56 BEND 9 2 10 1.8651469 106.8650477 57 BEND 11 3 12 1.8714219 107.2245751 58 BEND 13 4 14 1.8651469 106.8650465 59 BEND 15 5 16 1.8591440 106.5211072 60 BEND 17 6 18 1.8667459 106.9566613 61 BEND 19 12 20 1.8789551 107.6561993 62 BEND 19 12 21 1.8865589 108.0918625 63 BEND 20 12 21 1.8789440 107.6555586 64 TORSION 1 2 3 4 0.9414255 53.9397053 65 TORSION 1 2 3 12 -1.2423389 -71.1807780 66 TORSION 1 6 5 4 -0.9730576 -55.7520951 67 TORSION 1 6 5 16 1.1499825 65.8891451 68 TORSION 2 1 6 5 0.9730501 55.7516646 69 TORSION 2 1 6 17 -1.1238866 -64.3939570 70 TORSION 2 3 4 5 -0.9414628 -53.9418435 71 TORSION 2 3 4 13 1.1568464 66.2824188 72 TORSION 2 3 12 20 1.0824012 62.0170224 73 TORSION 2 3 12 21 -1.0150864 -58.1601652 74 TORSION 3 2 1 6 -0.9685833 -55.4957365 75 TORSION 3 2 1 8 1.1468164 65.7077393 76 TORSION 3 4 5 6 0.9686388 55.4989154 77 TORSION 3 4 5 16 -1.1467630 -65.7046779 78 TORSION 4 3 2 9 -1.1568883 -66.2848147 79 TORSION 4 3 12 19 1.0149369 58.1516010 80 TORSION 4 3 12 20 -1.0825681 -62.0265843 81 TORSION 4 5 6 17 1.1238601 64.3924428 82 TORSION 5 4 3 12 1.2423056 71.1788667 83 TORSION 5 6 1 8 -1.1499933 -65.8897635 84 TORSION 6 1 2 9 1.1326206 64.8943801 85 TORSION 6 5 4 13 -1.1325580 -64.8907906 86 TORSION 7 1 2 9 -0.9951123 -57.0157373 87 TORSION 7 1 2 10 1.0423072 59.7198055 88 TORSION 7 1 6 17 0.9985186 57.2109000 89 TORSION 7 1 6 18 -1.0463445 -59.9511216 90 TORSION 8 1 2 10 -0.9977454 -57.1666013 91 TORSION 8 1 6 18 0.9913923 56.8025932 92 TORSION 9 2 3 11 0.8889974 50.9357996 93 TORSION 10 2 3 11 -1.1450715 -65.6077663 94 TORSION 10 2 3 12 0.9084637 52.0511362 95 TORSION 11 3 4 13 -0.8890175 -50.9369535 96 TORSION 11 3 4 14 1.1450471 65.6063641 97 TORSION 11 3 12 19 -1.0441903 -59.8276976 98 TORSION 11 3 12 21 1.0440024 59.8169294 99 TORSION 12 3 4 14 -0.9085059 -52.0535535 100 TORSION 13 4 5 15 0.9951634 57.0186611 101 TORSION 14 4 5 15 -1.0422488 -59.7164573 102 TORSION 14 4 5 16 0.9978134 57.1704977 103 TORSION 15 5 6 17 -0.9985356 -57.2118760 104 TORSION 15 5 6 18 1.0463545 59.9516963 105 TORSION 16 5 6 18 -0.9913949 -56.8027448 106 PLA.BEND 1 2 3 11 -0.1423902 -8.1583564 107 PLA.BEND 1 6 5 15 0.0430396 2.4659889 108 PLA.BEND 2 1 6 18 -0.0253628 -1.4531791 109 PLA.BEND 2 3 4 14 0.0463411 2.6551477 110 PLA.BEND 2 3 12 19 0.0355375 2.0361500 111 PLA.BEND 3 2 1 7 0.0418092 2.3954902 112 PLA.BEND 3 4 5 15 -0.0417684 -2.3931507 113 PLA.BEND 4 3 2 10 -0.0463844 -2.6576320 114 PLA.BEND 4 3 12 21 -0.0356763 -2.0440989 115 PLA.BEND 4 5 6 18 0.0253637 1.4532314 116 PLA.BEND 5 4 3 11 0.1423746 8.1574648 117 PLA.BEND 5 6 1 7 -0.0430379 -2.4658884 118 PLA.BEND 6 1 2 10 0.0265680 1.5222358 119 PLA.BEND 6 5 4 14 -0.0265029 -1.5185062 120 PLA.BEND 8 1 2 9 0.0999193 5.7249535 121 PLA.BEND 8 1 6 17 -0.0993605 -5.6929393 122 PLA.BEND 9 2 3 12 -0.1883575 -10.7920893 123 PLA.BEND 11 3 12 20 -0.0000981 -0.0056191 124 PLA.BEND 12 3 4 13 0.1844360 10.5674061 125 PLA.BEND 13 4 5 16 -0.1008693 -5.7793869 126 PLA.BEND 16 5 6 17 0.0993320 5.6913030 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5326483 * 2.5531848 * 2.9510702 * 2 C 1.5326483 * 0.0000000 1.5369385 * 2.5180071 * 3 C 2.5531848 * 1.5369385 * 0.0000000 1.5369250 * 4 C 2.9510702 * 2.5180071 * 1.5369250 * 0.0000000 5 C 2.5257736 * 2.9511101 * 2.5531933 * 1.5326524 * 6 C 1.5313553 * 2.5242361 * 2.9811493 * 2.5241928 * 7 H 1.0964216 * 2.1635849 * 3.4948162 3.9419707 8 H 1.0975613 * 2.1702958 * 2.8497885 * 3.3728904 9 H 2.1505628 * 1.0992766 * 2.1580409 * 2.7924523 * 10 H 2.1730093 * 1.0975316 * 2.1686498 * 3.4714810 11 H 3.4752484 2.1446800 * 1.0987987 * 2.1446943 * 12 C 3.1623482 2.5432721 * 1.5318822 * 2.5432549 * 13 H 3.3517518 2.7924195 * 2.1580215 * 1.0992780 * 14 H 3.9499335 3.4714870 2.1686411 * 1.0975319 * 15 H 3.4776204 3.9420166 3.4948217 2.1635934 * 16 H 2.8091749 * 3.3729096 2.8497829 * 2.1703031 * 17 H 2.1564687 * 2.7898232 * 3.3692337 2.7897864 * 18 H 2.1710947 * 3.4785047 3.9826519 3.4784788 19 H 4.1422822 3.4942604 2.1735516 * 2.7828207 * 20 H 2.8873635 * 2.8371432 * 2.1927437 * 2.8372021 * 21 H 3.5608831 2.7828990 * 2.1735474 * 3.4942382 C C H H 1 C 2.5257736 * 1.5313553 * 1.0964216 * 1.0975613 * 2 C 2.9511101 * 2.5242361 * 2.1635849 * 2.1702958 * 3 C 2.5531933 * 2.9811493 * 3.4948162 2.8497885 * 4 C 1.5326524 * 2.5241928 * 3.9419707 3.3728904 5 C 0.0000000 1.5313333 * 3.4776152 2.8091722 * 6 C 1.5313333 * 0.0000000 2.1690870 * 2.1596422 * 7 H 3.4776152 2.1690870 * 0.0000000 1.7581783 * 8 H 2.8091722 * 2.1596422 * 1.7581783 * 0.0000000 9 H 3.3518385 2.7863033 * 2.4579451 * 3.0636571 10 H 3.9499522 3.4791896 2.5026620 * 2.4940839 * 11 H 3.4752725 3.9235418 4.2867324 3.8566300 12 C 3.1623317 3.7649662 4.1381487 2.8852968 * 13 H 2.1505622 * 2.7862223 * 4.1624048 4.0390285 14 H 2.1730089 * 3.4791503 4.9838288 4.1981816 15 H 1.0964204 * 2.1690694 * 4.3122181 3.8088700 16 H 1.0975604 * 2.1596337 * 3.8088718 2.6474329 * 17 H 2.1564729 * 1.0994669 * 2.4742898 * 3.0611840 18 H 2.1710856 * 1.0964366 * 2.5103237 * 2.4786972 * 19 H 3.5607471 4.4945221 5.1643642 3.8746153 20 H 2.8874139 * 3.4225032 3.8691672 2.3016364 * 21 H 4.1423171 4.4946203 4.3616620 3.2122089 H H H C 1 C 2.1505628 * 2.1730093 * 3.4752484 3.1623482 2 C 1.0992766 * 1.0975316 * 2.1446800 * 2.5432721 * 3 C 2.1580409 * 2.1686498 * 1.0987987 * 1.5318822 * 4 C 2.7924523 * 3.4714810 2.1446943 * 2.5432549 * 5 C 3.3518385 3.9499522 3.4752725 3.1623317 6 C 2.7863033 * 3.4791896 3.9235418 3.7649662 7 H 2.4579451 * 2.5026620 * 4.2867324 4.1381487 8 H 3.0636571 2.4940839 * 3.8566300 2.8852968 * 9 H 0.0000000 1.7643796 * 2.3997222 * 3.4738319 10 H 1.7643796 * 0.0000000 2.5089985 * 2.7251136 * 11 H 2.3997222 * 2.5089985 * 0.0000000 2.1332816 * 12 C 3.4738319 2.7251136 * 2.1332816 * 0.0000000 13 H 2.6168663 * 3.7928131 2.3997388 * 3.4738169 14 H 3.7928340 4.3076229 2.5090100 * 2.7251153 * 15 H 4.1625095 4.9838562 4.2867596 4.1381201 16 H 4.0390872 4.1981669 3.8566379 2.8852627 * 17 H 2.6006936 * 3.7903894 4.1035166 4.4695932 18 H 3.7839297 4.3177436 4.9753862 4.5399631 19 H 4.3026485 3.7344957 2.4691290 * 1.0953931 * 20 H 3.8676140 3.0887661 3.0670258 1.0936112 * 21 H 3.7245169 2.5114313 * 2.4690536 * 1.0953920 * H H H H 1 C 3.3517518 3.9499335 3.4776204 2.8091749 * 2 C 2.7924195 * 3.4714870 3.9420166 3.3729096 3 C 2.1580215 * 2.1686411 * 3.4948217 2.8497829 * 4 C 1.0992780 * 1.0975319 * 2.1635934 * 2.1703031 * 5 C 2.1505622 * 2.1730089 * 1.0964204 * 1.0975604 * 6 C 2.7862223 * 3.4791503 2.1690694 * 2.1596337 * 7 H 4.1624048 4.9838288 4.3122181 3.8088718 8 H 4.0390285 4.1981816 3.8088700 2.6474329 * 9 H 2.6168663 * 3.7928340 4.1625095 4.0390872 10 H 3.7928131 4.3076229 4.9838562 4.1981669 11 H 2.3997388 * 2.5090100 * 4.2867596 3.8566379 12 C 3.4738169 2.7251153 * 4.1381201 2.8852627 * 13 H 0.0000000 1.7643809 * 2.4579684 * 3.0636621 14 H 1.7643809 * 0.0000000 2.5026457 * 2.4941119 * 15 H 2.4579684 * 2.5026457 * 0.0000000 1.7581774 * 16 H 3.0636621 2.4941119 * 1.7581774 * 0.0000000 17 H 2.6006075 * 3.7903435 2.4743066 * 3.0611928 18 H 3.7838673 4.3177276 2.5103221 * 2.4787035 * 19 H 3.7244748 2.5113576 * 4.3614967 3.2120373 20 H 3.8676503 3.0888982 3.8692260 2.3016915 * 21 H 4.3026190 3.7344537 5.1643769 3.8746376 H H H H 1 C 2.1564687 * 2.1710947 * 4.1422822 2.8873635 * 2 C 2.7898232 * 3.4785047 3.4942604 2.8371432 * 3 C 3.3692337 3.9826519 2.1735516 * 2.1927437 * 4 C 2.7897864 * 3.4784788 2.7828207 * 2.8372021 * 5 C 2.1564729 * 2.1710856 * 3.5607471 2.8874139 * 6 C 1.0994669 * 1.0964366 * 4.4945221 3.4225032 7 H 2.4742898 * 2.5103237 * 5.1643642 3.8691672 8 H 3.0611840 2.4786972 * 3.8746153 2.3016364 * 9 H 2.6006936 * 3.7839297 4.3026485 3.8676140 10 H 3.7903894 4.3177436 3.7344957 3.0887661 11 H 4.1035166 4.9753862 2.4691290 * 3.0670258 12 C 4.4695932 4.5399631 1.0953931 * 1.0936112 * 13 H 2.6006075 * 3.7838673 3.7244748 3.8676503 14 H 3.7903435 4.3177276 2.5113576 * 3.0888982 15 H 2.4743066 * 2.5103221 * 4.3614967 3.8692260 16 H 3.0611928 2.4787035 * 3.2120373 2.3016915 * 17 H 0.0000000 1.7646988 * 5.1660360 4.3261686 18 H 1.7646988 * 0.0000000 5.2552803 3.9765441 19 H 5.1660360 5.2552803 0.0000000 1.7670738 * 20 H 4.3261686 3.9765441 1.7670738 * 0.0000000 21 H 5.1661178 5.2553895 1.7734141 * 1.7670656 * H 1 C 3.5608831 2 C 2.7828990 * 3 C 2.1735474 * 4 C 3.4942382 5 C 4.1423171 6 C 4.4946203 7 H 4.3616620 8 H 3.2122089 9 H 3.7245169 10 H 2.5114313 * 11 H 2.4690536 * 12 C 1.0953920 * 13 H 4.3026190 14 H 3.7344537 15 H 5.1643769 16 H 3.8746376 17 H 5.1661178 18 H 5.2553895 19 H 1.7734141 * 20 H 1.7670656 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 675.3 SECONDS ( 11.3 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1652.7 SECONDS ( 27.5 MIN) CPU UTILIZATION: STEP = 111.49%, TOTAL = 40.86% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 5.92106627E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98729E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5771 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5558 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5357 - C 4 XY, SHELL 24, AO 90 0.5356 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4707 - H 8 Z, SHELL 44, AO 150 0.4707 - H 16 Z, SHELL 78, AO 215 0.4474 - H 9 Z, SHELL 48, AO 156 0.4474 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3649 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - H 20 Z, SHELL 94, AO 239 0.2893 - H 19 Z, SHELL 90, AO 233 0.2893 - H 21 Z, SHELL 98, AO 245 0.2633 - H 18 X, SHELL 86, AO 225 0.2440 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2416 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2166 - H 11 X, SHELL 56, AO 166 0.2145 - C 6 XZ, SHELL 36, AO 137 0.2086 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1695 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9451E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8154E-01 - C 1 Z, SHELL 3, AO 9 0.8154E-01 - C 5 Z, SHELL 27, AO 101 0.8020E-01 - C 4 Z, SHELL 21, AO 78 0.8019E-01 - C 2 Z, SHELL 9, AO 32 0.7873E-01 - C 3 Z, SHELL 15, AO 55 0.7716E-01 - C 6 S, SHELL 33, AO 121 0.7700E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7213E-01 - C 1 Y, SHELL 3, AO 8 0.7213E-01 - C 5 Y, SHELL 27, AO 100 0.7017E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6163E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1364E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9693E-02 - C 3 X, SHELL 16, AO 57 0.9444E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8250E-02 - H 7 S, SHELL 39, AO 141 0.8250E-02 - H 15 S, SHELL 73, AO 206 0.7623E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 9 S, SHELL 47, AO 153 0.6772E-02 - H 13 S, SHELL 65, AO 194 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5853E-02 - H 8 S, SHELL 43, AO 147 0.5853E-02 - H 16 S, SHELL 77, AO 212 0.5225E-02 - C 6 X, SHELL 35, AO 130 0.4863E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2855E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1953E-02 - C 1 X, SHELL 5, AO 15 0.1953E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1081E-02 - C 5 Z, SHELL 29, AO 109 0.1081E-02 - C 1 Z, SHELL 5, AO 17 0.9925E-03 - C 3 X, SHELL 17, AO 61 0.9146E-03 - C 2 Z, SHELL 11, AO 40 0.9146E-03 - C 4 Z, SHELL 23, AO 86 0.8578E-03 - C 6 Y, SHELL 35, AO 131 0.6923E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1337E-03 - C 12 S, SHELL 61, AO 182 0.4323E-04 - C 4 S, SHELL 23, AO 83 0.4323E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4095E-04 - C 6 S, SHELL 35, AO 129 0.3112E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350399193 70110 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.30 , TOTAL = 685.5 SECONDS ( 11.4 MIN) WALL CLOCK TIME: STEP = 10.43 , TOTAL = 1663.2 SECONDS ( 27.7 MIN) CPU UTILIZATION: STEP = 98.68%, TOTAL = 41.22% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305085295 -273.305085295 0.002018219 0.000022224 0.000000000 1.000000000 2 1 0 -273.305085373 -0.000000078 0.000462287 0.000007877 0.000000000 1.000000000 3 2 0 -273.305085380 -0.000000007 0.000091600 0.000001661 0.000000000 1.000000000 4 3 0 -273.305085380 0.000000000 0.000030700 0.000000792 0.000000000 1.000000000 5 4 0 -273.305085380 0.000000000 0.000003182 0.000000092 0.000000000 1.000000000 6 5 0 -273.305085380 0.000000000 0.000000951 0.000000026 0.000000000 1.000000000 7 6 0 -273.305085380 0.000000000 0.000000600 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 13.21 SECONDS ( 1.89 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050853802 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 13.29 , TOTAL = 698.8 SECONDS ( 11.6 MIN) WALL CLOCK TIME: STEP = 14.20 , TOTAL = 1677.4 SECONDS ( 28.0 MIN) CPU UTILIZATION: STEP = 93.62%, TOTAL = 41.66% Smallest alpha-alpha delta epsilon is: 0.48909140 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050853802 E(1)= 0.0 E(2)= -1.0718479166 E(MP2)= -274.3769332968 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.58 , TOTAL = 727.4 SECONDS ( 12.1 MIN) WALL CLOCK TIME: STEP = 28.88 , TOTAL = 1706.3 SECONDS ( 28.4 MIN) CPU UTILIZATION: STEP = 98.96%, TOTAL = 42.63% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 8 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.05 , TOTAL = 746.5 SECONDS ( 12.4 MIN) WALL CLOCK TIME: STEP = 95.88 , TOTAL = 1802.1 SECONDS ( 30.0 MIN) CPU UTILIZATION: STEP = 19.87%, TOTAL = 41.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 746.6 SECONDS ( 12.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 1802.3 SECONDS ( 30.0 MIN) CPU UTILIZATION: STEP = 108.15%, TOTAL = 41.43% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.75 , TOTAL = 768.4 SECONDS ( 12.8 MIN) WALL CLOCK TIME: STEP = 22.22 , TOTAL = 1824.5 SECONDS ( 30.4 MIN) CPU UTILIZATION: STEP = 97.86%, TOTAL = 42.11% NSERCH= 6 ENERGY= -274.3769333 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000334 0.0000276 0.0000071 2 C 6.0 -0.0000322 0.0000184 0.0000368 3 C 6.0 -0.0000217 0.0000041 -0.0000758 4 C 6.0 -0.0000382 -0.0000285 0.0000330 5 C 6.0 0.0000292 -0.0000271 0.0000114 6 C 6.0 0.0000728 0.0000055 -0.0000590 7 H 1.0 0.0000468 0.0000071 0.0000044 8 H 1.0 -0.0000017 -0.0000196 0.0000189 9 H 1.0 -0.0000011 -0.0000159 -0.0000099 10 H 1.0 -0.0000582 0.0000137 -0.0000083 11 H 1.0 0.0000386 -0.0000016 0.0000383 12 C 6.0 0.0001046 0.0000018 0.0000039 13 H 1.0 0.0000002 0.0000136 -0.0000102 14 H 1.0 -0.0000600 -0.0000130 -0.0000080 15 H 1.0 0.0000462 -0.0000082 0.0000061 16 H 1.0 -0.0000018 0.0000205 0.0000196 17 H 1.0 -0.0000289 -0.0000003 0.0000509 18 H 1.0 -0.0000759 0.0000014 -0.0000567 19 H 1.0 -0.0000239 0.0000018 0.0000051 20 H 1.0 -0.0000046 -0.0000007 -0.0000128 21 H 1.0 -0.0000236 -0.0000008 0.0000054 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. -0.1247940 0.0000029 2 SYM.CRD. 1.0920061 0.0000090 3 SYM.CRD. 1.5080108 -0.0000031 4 SYM.CRD. -0.7358466 0.0000003 5 SYM.CRD. 0.0029414 -0.0000081 6 SYM.CRD. 0.0171028 -0.0000012 7 SYM.CRD. 3.5815950 -0.0000398 8 SYM.CRD. 1.5631330 -0.0000136 9 SYM.CRD. -0.9440718 0.0000383 10 SYM.CRD. 0.5991573 -0.0000214 11 SYM.CRD. -0.0067147 0.0000003 12 SYM.CRD. -0.0003958 -0.0000054 13 SYM.CRD. -0.0193145 -0.0000004 14 SYM.CRD. 1.0670857 -0.0000404 15 SYM.CRD. 0.0050436 0.0000008 16 SYM.CRD. 0.0101656 -0.0000025 17 SYM.CRD. 0.4620763 -0.0000148 18 SYM.CRD. -0.0068514 0.0000008 19 SYM.CRD. -1.2943378 0.0000356 20 SYM.CRD. -0.1321623 0.0000446 21 SYM.CRD. -0.3524331 0.0000053 22 SYM.CRD. 0.0839915 -0.0000033 23 SYM.CRD. 2.1055054 -0.0000445 24 SYM.CRD. 0.1396278 0.0000268 25 SYM.CRD. 0.0060923 0.0000004 26 SYM.CRD. -0.0159677 0.0000016 27 SYM.CRD. 0.0118321 0.0000106 28 SYM.CRD. -0.0041019 0.0000011 29 SYM.CRD. -0.0901448 0.0000020 30 SYM.CRD. -0.0335651 -0.0000010 31 SYM.CRD. 0.0363730 -0.0000100 32 SYM.CRD. 2.2464902 0.0000373 33 SYM.CRD. 0.0135041 -0.0000013 34 SYM.CRD. -0.3157319 -0.0000012 35 SYM.CRD. 0.0071781 0.0000008 36 SYM.CRD. 0.2981327 0.0001053 37 SYM.CRD. 0.0763057 -0.0000052 38 SYM.CRD. -0.0313974 0.0000421 39 SYM.CRD. 0.0013222 0.0000004 40 SYM.CRD. -0.0502934 0.0000078 41 SYM.CRD. 0.0560362 0.0000222 42 SYM.CRD. 0.0073998 0.0000039 43 SYM.CRD. 0.0004282 -0.0000002 44 SYM.CRD. -0.0297382 0.0000126 45 SYM.CRD. -0.0001797 -0.0000027 46 SYM.CRD. 0.0269100 0.0000476 47 SYM.CRD. 0.0002856 -0.0000018 48 SYM.CRD. -0.0450331 -0.0000528 49 SYM.CRD. -0.0004100 -0.0000001 50 SYM.CRD. 0.0144741 -0.0000090 51 SYM.CRD. -0.0008940 0.0000005 52 SYM.CRD. 0.0146377 -0.0000107 53 SYM.CRD. 0.0084934 -0.0000021 54 SYM.CRD. -0.0000022 0.0000012 55 SYM.CRD. 0.0004555 -0.0000011 56 SYM.CRD. 0.0344518 -0.0000172 57 SYM.CRD. 0.0308424 0.0000092 MAXIMUM GRADIENT = 0.0001053 RMS GRADIENT = 0.0000239 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000002495 PREDICTED ENERGY CHANGE WAS -0.0000001866 RATIO= 1.337 GDIIS STEP HAS LENGTH = 0.004151 RADIUS OF STEP TAKEN= 0.00415 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000153 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00155133 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 768.4 SECONDS ( 12.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1824.5 SECONDS ( 30.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 42.11% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.3314402279 -1.2629027733 0.9319632962 C 6.0 0.6268725213 -1.2589856495 -0.2642121652 C 6.0 0.4793959637 0.0000498903 -1.1332621026 C 6.0 0.6269285204 1.2590086561 -0.2640789383 C 6.0 -0.3314175073 1.2628356902 0.9320815879 C 6.0 -0.1531208069 -0.0000614900 1.7797746687 H 1.0 -0.1548443519 -2.1561200904 1.5428058741 H 1.0 -1.3703346315 -1.3236202931 0.5832359486 H 1.0 1.6575191430 -1.3083562061 0.1148737128 H 1.0 0.4710642219 -2.1537861531 -0.8803614719 H 1.0 1.2989293961 0.0000664405 -1.8652023321 C 6.0 -0.8332066278 0.0000626187 -1.9229292802 H 1.0 1.6575832825 1.3082834088 0.1150002814 H 1.0 0.4711991084 2.1538793110 -0.8801494315 H 1.0 -0.1548198079 2.1560151412 1.5429758516 H 1.0 -1.3703036685 1.3235750905 0.5833306389 H 1.0 0.8569656962 -0.0000929287 2.2139941180 H 1.0 -0.8611258601 -0.0001221666 2.6169616092 H 1.0 -0.8967986359 0.8867804234 -2.5629450523 H 1.0 -1.7094111310 -0.0000472819 -1.2684781235 H 1.0 -0.8967171378 -0.8865382213 -2.5631146830 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8964110 1.5327147 2 STRETCH 1 6 2.8940278 1.5314536 3 STRETCH 1 7 2.0719465 1.0964269 4 STRETCH 1 8 2.0740542 1.0975422 5 STRETCH 2 3 2.9043853 1.5369345 6 STRETCH 2 9 2.0773033 1.0992616 7 STRETCH 2 10 2.0740415 1.0975355 8 STRETCH 3 4 2.9044189 1.5369523 9 STRETCH 3 11 2.0764398 1.0988046 10 STRETCH 3 12 2.8947371 1.5318289 11 STRETCH 4 5 2.8964279 1.5327236 12 STRETCH 4 13 2.0773053 1.0992626 13 STRETCH 4 14 2.0740448 1.0975372 14 STRETCH 5 6 2.8939862 1.5314315 15 STRETCH 5 15 2.0719432 1.0964251 16 STRETCH 5 16 2.0740560 1.0975431 17 STRETCH 6 17 2.0776860 1.0994641 18 STRETCH 6 18 2.0719476 1.0964274 19 STRETCH 12 19 2.0700331 1.0954143 20 STRETCH 12 20 2.0666733 1.0936364 21 STRETCH 12 21 2.0700326 1.0954141 22 BEND 1 2 3 1.9642577 112.5436778 23 BEND 1 2 9 1.8933212 108.4793117 24 BEND 1 2 10 1.9254698 110.3212952 25 BEND 1 6 5 1.9390858 111.1014327 26 BEND 1 6 17 1.9024277 109.0010784 27 BEND 1 6 18 1.9256695 110.3327351 28 BEND 2 1 6 1.9359962 110.9244112 29 BEND 2 1 7 1.9136453 109.6438000 30 BEND 2 1 8 1.9219706 110.1208043 31 BEND 2 3 4 1.9198777 110.0008875 32 BEND 2 3 11 1.8808407 107.7642316 33 BEND 2 3 12 1.9538116 111.9451607 34 BEND 3 2 9 1.8983771 108.7689939 35 BEND 3 2 10 1.9143222 109.6825838 36 BEND 3 4 5 1.9642386 112.5425811 37 BEND 3 4 13 1.8983598 108.7680058 38 BEND 3 4 14 1.9143231 109.6826362 39 BEND 3 12 19 1.9293767 110.5451444 40 BEND 3 12 20 1.9584700 112.2120674 41 BEND 3 12 21 1.9293796 110.5453105 42 BEND 4 3 11 1.8808431 107.7643731 43 BEND 4 3 12 1.9538741 111.9487410 44 BEND 4 5 6 1.9359882 110.9239517 45 BEND 4 5 15 1.9136214 109.6424272 46 BEND 4 5 16 1.9219671 110.1206018 47 BEND 5 4 13 1.8933568 108.4813528 48 BEND 5 4 14 1.9254971 110.3228551 49 BEND 5 6 17 1.9024359 109.0015455 50 BEND 5 6 18 1.9257195 110.3355991 51 BEND 6 1 7 1.9226057 110.1571919 52 BEND 6 1 8 1.9089352 109.3739310 53 BEND 6 5 15 1.9226333 110.1587728 54 BEND 6 5 16 1.9089303 109.3736517 55 BEND 7 1 8 1.8591840 106.5233962 56 BEND 9 2 10 1.8651108 106.8629784 57 BEND 11 3 12 1.8709945 107.2000878 58 BEND 13 4 14 1.8650826 106.8613588 59 BEND 15 5 16 1.8591978 106.5241860 60 BEND 17 6 18 1.8667863 106.9589760 61 BEND 19 12 20 1.8788521 107.6502979 62 BEND 19 12 21 1.8863560 108.0802364 63 BEND 20 12 21 1.8788413 107.6496770 64 TORSION 1 2 3 4 0.9421305 53.9801021 65 TORSION 1 2 3 12 -1.2418761 -71.1542585 66 TORSION 1 6 5 4 -0.9738187 -55.7956987 67 TORSION 1 6 5 16 1.1494997 65.8614809 68 TORSION 2 1 6 5 0.9737951 55.7943489 69 TORSION 2 1 6 17 -1.1228999 -64.3374278 70 TORSION 2 3 4 5 -0.9421481 -53.9811103 71 TORSION 2 3 4 13 1.1563413 66.2534772 72 TORSION 2 3 12 20 1.0824796 62.0215134 73 TORSION 2 3 12 21 -1.0151340 -58.1628964 74 TORSION 3 2 1 6 -0.9692257 -55.5325398 75 TORSION 3 2 1 8 1.1464508 65.6867938 76 TORSION 3 4 5 6 0.9692707 55.5351175 77 TORSION 3 4 5 16 -1.1463920 -65.6834260 78 TORSION 4 3 2 9 -1.1563381 -66.2532902 79 TORSION 4 3 12 19 1.0149969 58.1550390 80 TORSION 4 3 12 20 -1.0826285 -62.0300457 81 TORSION 4 5 6 17 1.1228715 64.3358007 82 TORSION 5 4 3 12 1.2418227 71.1512001 83 TORSION 5 6 1 8 -1.1495361 -65.8635685 84 TORSION 6 1 2 9 1.1321568 64.8678047 85 TORSION 6 5 4 13 -1.1321022 -64.8646794 86 TORSION 7 1 2 9 -0.9951229 -57.0163412 87 TORSION 7 1 2 10 1.0423463 59.7220463 88 TORSION 7 1 6 17 0.9991346 57.2461973 89 TORSION 7 1 6 18 -1.0458290 -59.9215886 90 TORSION 8 1 2 10 -0.9978828 -57.1744741 91 TORSION 8 1 6 18 0.9919905 56.8368690 92 TORSION 9 2 3 11 0.8897019 50.9761624 93 TORSION 10 2 3 11 -1.1444422 -65.5717084 94 TORSION 10 2 3 12 0.9086966 52.0644784 95 TORSION 11 3 4 13 -0.8896971 -50.9758872 96 TORSION 11 3 4 14 1.1444038 65.5695064 97 TORSION 11 3 12 19 -1.0440608 -59.8202782 98 TORSION 11 3 12 21 1.0438854 59.8102274 99 TORSION 12 3 4 14 -0.9087723 -52.0688187 100 TORSION 13 4 5 15 0.9951907 57.0202279 101 TORSION 14 4 5 15 -1.0422805 -59.7182732 102 TORSION 14 4 5 16 0.9979492 57.1782761 103 TORSION 15 5 6 17 -0.9991461 -57.2468537 104 TORSION 15 5 6 18 1.0458512 59.9228626 105 TORSION 16 5 6 18 -0.9919981 -56.8373033 106 PLA.BEND 1 2 3 11 -0.1416165 -8.1140271 107 PLA.BEND 1 6 5 15 0.0426862 2.4457404 108 PLA.BEND 2 1 6 18 -0.0245381 -1.4059278 109 PLA.BEND 2 3 4 14 0.0459011 2.6299410 110 PLA.BEND 2 3 12 19 0.0357206 2.0466416 111 PLA.BEND 3 2 1 7 0.0416400 2.3857979 112 PLA.BEND 3 4 5 15 -0.0415865 -2.3827335 113 PLA.BEND 4 3 2 10 -0.0459387 -2.6320927 114 PLA.BEND 4 3 12 21 -0.0358469 -2.0538772 115 PLA.BEND 4 5 6 18 0.0245431 1.4062155 116 PLA.BEND 5 4 3 11 0.1416028 8.1132437 117 PLA.BEND 5 6 1 7 -0.0426924 -2.4460942 118 PLA.BEND 6 1 2 10 0.0261842 1.5002427 119 PLA.BEND 6 5 4 14 -0.0261352 -1.4974342 120 PLA.BEND 8 1 2 9 0.0997344 5.7143593 121 PLA.BEND 8 1 6 17 -0.0986933 -5.6547107 122 PLA.BEND 9 2 3 12 -0.1880530 -10.7746427 123 PLA.BEND 11 3 12 20 -0.0000894 -0.0051230 124 PLA.BEND 12 3 4 13 0.1841443 10.5506887 125 PLA.BEND 13 4 5 16 -0.1006775 -5.7683984 126 PLA.BEND 16 5 6 17 0.0986546 5.6524909 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5327147 * 2.5529710 * 2.9511057 * 2 C 1.5327147 * 0.0000000 1.5369345 * 2.5179943 * 3 C 2.5529710 * 1.5369345 * 0.0000000 1.5369523 * 4 C 2.9511057 * 2.5179943 * 1.5369523 * 0.0000000 5 C 2.5257385 * 2.9511051 * 2.5529769 * 1.5327236 * 6 C 1.5314536 * 2.5241160 * 2.9809161 * 2.5240983 * 7 H 1.0964269 * 2.1636187 * 3.4946630 3.9419673 8 H 1.0975422 * 2.1705258 * 2.8495564 * 3.3729772 9 H 2.1507349 * 1.0992616 * 2.1581807 * 2.7923260 * 10 H 2.1730641 * 1.0975355 * 2.1686489 * 3.4714934 11 H 3.4752456 2.1447709 * 1.0988046 * 2.1447883 * 12 C 3.1618448 2.5433002 * 1.5318289 * 2.5433687 * 13 H 3.3518117 2.7923175 * 2.1581843 * 1.0992626 * 14 H 3.9499851 3.4714925 2.1686665 * 1.0975372 * 15 H 3.4775754 3.9419794 3.4946624 2.1636077 * 16 H 2.8090300 * 3.3729307 2.8495260 * 2.1705318 * 17 H 2.1565251 * 2.7891325 * 3.3684838 2.7891038 * 18 H 2.1712672 * 3.4785110 3.9826093 3.4785214 19 H 4.1418779 3.4942894 2.1735216 * 2.7829991 * 20 H 2.8871353 * 2.8375513 * 2.1929797 * 2.8376967 * 21 H 3.5604436 2.7829832 * 2.1735234 * 3.4943430 C C H H 1 C 2.5257385 * 1.5314536 * 1.0964269 * 1.0975422 * 2 C 2.9511051 * 2.5241160 * 2.1636187 * 2.1705258 * 3 C 2.5529769 * 2.9809161 * 3.4946630 2.8495564 * 4 C 1.5327236 * 2.5240983 * 3.9419673 3.3729772 5 C 0.0000000 1.5314315 * 3.4775596 2.8090562 * 6 C 1.5314315 * 0.0000000 2.1690426 * 2.1598894 * 7 H 3.4775596 2.1690426 * 0.0000000 1.7581942 * 8 H 2.8090562 * 2.1598894 * 1.7581942 * 0.0000000 9 H 3.3518242 2.7860272 * 2.4581203 * 3.0639019 10 H 3.9499660 3.4791466 2.5026999 * 2.4944022 * 11 H 3.4752575 3.9235580 4.2868541 3.8564189 12 C 3.1618784 3.7646425 4.1377070 2.8847023 * 13 H 2.1507700 * 2.7860168 * 4.1624049 4.0391148 14 H 2.1730931 * 3.4791425 4.9838477 4.1983028 15 H 1.0964251 * 2.1690420 * 4.3121352 3.8087320 16 H 1.0975431 * 2.1598672 * 3.8087022 2.6471954 * 17 H 2.1565118 * 1.0994641 * 2.4744103 * 3.0613663 18 H 2.1712840 * 1.0964274 * 2.5101735 * 2.4793106 * 19 H 3.5603770 4.4943030 5.1640033 3.8740886 20 H 2.8872483 * 3.4225553 3.8689334 2.3012308 * 21 H 4.1419523 4.4943814 4.3612839 3.2116782 H H H C 1 C 2.1507349 * 2.1730641 * 3.4752456 3.1618448 2 C 1.0992616 * 1.0975355 * 2.1447709 * 2.5433002 * 3 C 2.1581807 * 2.1686489 * 1.0988046 * 1.5318289 * 4 C 2.7923260 * 3.4714934 2.1447883 * 2.5433687 * 5 C 3.3518242 3.9499660 3.4752575 3.1618784 6 C 2.7860272 * 3.4791466 3.9235580 3.7646425 7 H 2.4581203 * 2.5026999 * 4.2868541 4.1377070 8 H 3.0639019 2.4944022 * 3.8564189 2.8847023 * 9 H 0.0000000 1.7643469 * 2.4002620 * 3.4739481 10 H 1.7643469 * 0.0000000 2.5088550 * 2.7252770 * 11 H 2.4002620 * 2.5088550 * 0.0000000 2.1329174 * 12 C 3.4739481 2.7252770 * 2.1329174 * 0.0000000 13 H 2.6166396 * 3.7926901 2.4002639 * 3.4739938 14 H 3.7926905 4.3076655 2.5088596 * 2.7253973 * 15 H 4.1624412 4.9838421 4.2868613 4.1377335 16 H 4.0390872 4.1982224 3.8563965 2.8847006 * 17 H 2.5997587 * 3.7897693 4.1030690 4.4688721 18 H 3.7835820 4.3179008 4.9755032 4.5399767 19 H 4.3027756 3.7345925 2.4686693 * 1.0954143 * 20 H 3.8680168 3.0892877 3.0669517 1.0936364 * 21 H 3.7247383 2.5116531 * 2.4686055 * 1.0954141 * H H H H 1 C 3.3518117 3.9499851 3.4775754 2.8090300 * 2 C 2.7923175 * 3.4714925 3.9419794 3.3729307 3 C 2.1581843 * 2.1686665 * 3.4946624 2.8495260 * 4 C 1.0992626 * 1.0975372 * 2.1636077 * 2.1705318 * 5 C 2.1507700 * 2.1730931 * 1.0964251 * 1.0975431 * 6 C 2.7860168 * 3.4791425 2.1690420 * 2.1598672 * 7 H 4.1624049 4.9838477 4.3121352 3.8087022 8 H 4.0391148 4.1983028 3.8087320 2.6471954 * 9 H 2.6166396 * 3.7926905 4.1624412 4.0390872 10 H 3.7926901 4.3076655 4.9838421 4.1982224 11 H 2.4002639 * 2.5088596 * 4.2868613 3.8563965 12 C 3.4739938 2.7253973 * 4.1377335 2.8847006 * 13 H 0.0000000 1.7643307 * 2.4581636 * 3.0639299 14 H 1.7643307 * 0.0000000 2.5026866 * 2.4944562 * 15 H 2.4581636 * 2.5026866 * 0.0000000 1.7582026 * 16 H 3.0639299 2.4944562 * 1.7582026 * 0.0000000 17 H 2.5997331 * 3.7897410 2.4744247 * 3.0613541 18 H 3.7836003 4.3179391 2.5102274 * 2.4793329 * 19 H 3.7247715 2.5117242 * 4.3612012 3.2115491 20 H 3.8681253 3.0895404 3.8690610 2.3013400 * 21 H 4.3027889 3.7346627 5.1640606 3.8741455 H H H H 1 C 2.1565251 * 2.1712672 * 4.1418779 2.8871353 * 2 C 2.7891325 * 3.4785110 3.4942894 2.8375513 * 3 C 3.3684838 3.9826093 2.1735216 * 2.1929797 * 4 C 2.7891038 * 3.4785214 2.7829991 * 2.8376967 * 5 C 2.1565118 * 2.1712840 * 3.5603770 2.8872483 * 6 C 1.0994641 * 1.0964274 * 4.4943030 3.4225553 7 H 2.4744103 * 2.5101735 * 5.1640033 3.8689334 8 H 3.0613663 2.4793106 * 3.8740886 2.3012308 * 9 H 2.5997587 * 3.7835820 4.3027756 3.8680168 10 H 3.7897693 4.3179008 3.7345925 3.0892877 11 H 4.1030690 4.9755032 2.4686693 * 3.0669517 12 C 4.4688721 4.5399767 1.0954143 * 1.0936364 * 13 H 2.5997331 * 3.7836003 3.7247715 3.8681253 14 H 3.7897410 4.3179391 2.5117242 * 3.0895404 15 H 2.4744247 * 2.5102274 * 4.3612012 3.8690610 16 H 3.0613541 2.4793329 * 3.2115491 2.3013400 * 17 H 0.0000000 1.7647157 * 5.1654024 4.3259569 18 H 1.7647157 * 0.0000000 5.2554069 3.9769624 19 H 5.1654024 5.2554069 0.0000000 1.7670447 * 20 H 4.3259569 3.9769624 1.7670447 * 0.0000000 21 H 5.1654581 5.2554915 1.7733187 * 1.7670375 * H 1 C 3.5604436 2 C 2.7829832 * 3 C 2.1735234 * 4 C 3.4943430 5 C 4.1419523 6 C 4.4943814 7 H 4.3612839 8 H 3.2116782 9 H 3.7247383 10 H 2.5116531 * 11 H 2.4686055 * 12 C 1.0954141 * 13 H 4.3027889 14 H 3.7346627 15 H 5.1640606 16 H 3.8741455 17 H 5.1654581 18 H 5.2554915 19 H 1.7733187 * 20 H 1.7670375 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 768.4 SECONDS ( 12.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1824.5 SECONDS ( 30.4 MIN) CPU UTILIZATION: STEP = 108.07%, TOTAL = 42.11% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 5.92137405E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98591E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350371754 70104 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.14 , TOTAL = 778.5 SECONDS ( 13.0 MIN) WALL CLOCK TIME: STEP = 10.41 , TOTAL = 1834.9 SECONDS ( 30.6 MIN) CPU UTILIZATION: STEP = 97.38%, TOTAL = 42.43% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305079080 -273.305079080 0.041735538 0.000103610 0.000000000 1.000000000 2 1 0 -273.305079880 -0.000000800 0.007933140 0.000016829 0.000000000 1.000000000 3 2 0 -273.305079918 -0.000000038 0.000319340 0.000002454 0.000000000 1.000000000 4 3 0 -273.305079919 -0.000000001 0.000334022 0.000000729 0.000000000 1.000000000 5 4 0 -273.305079919 0.000000000 0.000028754 0.000000442 0.000000000 1.000000000 6 5 0 -273.305079919 0.000000000 0.000013424 0.000000071 0.000000000 1.000000000 7 6 0 -273.305079919 0.000000000 0.000001130 0.000000016 0.000000000 1.000000000 8 7 0 -273.305079919 0.000000000 0.000000320 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.07 SECONDS ( 2.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050799194 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.13 , TOTAL = 794.7 SECONDS ( 13.2 MIN) WALL CLOCK TIME: STEP = 16.66 , TOTAL = 1851.6 SECONDS ( 30.9 MIN) CPU UTILIZATION: STEP = 96.81%, TOTAL = 42.92% Smallest alpha-alpha delta epsilon is: 0.48905740 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050799194 E(1)= 0.0 E(2)= -1.0718540890 E(MP2)= -274.3769340084 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.74 , TOTAL = 823.4 SECONDS ( 13.7 MIN) WALL CLOCK TIME: STEP = 28.94 , TOTAL = 1880.5 SECONDS ( 31.3 MIN) CPU UTILIZATION: STEP = 99.31%, TOTAL = 43.79% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 8 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.86 , TOTAL = 849.3 SECONDS ( 14.2 MIN) WALL CLOCK TIME: STEP = 119.13 , TOTAL = 1999.7 SECONDS ( 33.3 MIN) CPU UTILIZATION: STEP = 21.71%, TOTAL = 42.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 849.4 SECONDS ( 14.2 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 1999.8 SECONDS ( 33.3 MIN) CPU UTILIZATION: STEP = 107.58%, TOTAL = 42.48% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.37 , TOTAL = 870.8 SECONDS ( 14.5 MIN) WALL CLOCK TIME: STEP = 21.22 , TOTAL = 2021.0 SECONDS ( 33.7 MIN) CPU UTILIZATION: STEP = 100.71%, TOTAL = 43.09% NSERCH= 7 ENERGY= -274.3769340 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000806 0.0000212 -0.0000709 2 C 6.0 0.0000670 0.0000283 0.0000555 3 C 6.0 -0.0000995 0.0000020 -0.0000453 4 C 6.0 0.0000702 -0.0000222 0.0000613 5 C 6.0 -0.0000830 -0.0000284 -0.0000586 6 C 6.0 0.0001341 0.0000089 0.0000248 7 H 1.0 0.0000533 0.0000159 0.0000123 8 H 1.0 -0.0000067 -0.0000322 0.0000267 9 H 1.0 0.0000027 -0.0000282 -0.0000197 10 H 1.0 -0.0000565 0.0000122 -0.0000069 11 H 1.0 0.0000108 -0.0000046 0.0000130 12 C 6.0 0.0001708 -0.0000085 0.0000381 13 H 1.0 0.0000039 0.0000305 -0.0000229 14 H 1.0 -0.0000518 -0.0000103 -0.0000053 15 H 1.0 0.0000547 -0.0000165 0.0000092 16 H 1.0 -0.0000077 0.0000304 0.0000276 17 H 1.0 -0.0000228 0.0000007 0.0000486 18 H 1.0 -0.0000633 -0.0000020 -0.0000514 19 H 1.0 -0.0000321 0.0000035 -0.0000090 20 H 1.0 -0.0000326 0.0000004 -0.0000193 21 H 1.0 -0.0000310 -0.0000013 -0.0000079 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. -0.1248137 -0.0000116 2 SYM.CRD. 1.0919300 0.0000097 3 SYM.CRD. 1.5080107 0.0000036 4 SYM.CRD. -0.7356583 -0.0000230 5 SYM.CRD. 0.0029685 0.0000015 6 SYM.CRD. 0.0171125 0.0000071 7 SYM.CRD. 3.5814938 -0.0000004 8 SYM.CRD. 1.5629327 -0.0000081 9 SYM.CRD. -0.9441064 0.0000227 10 SYM.CRD. 0.5990888 0.0000121 11 SYM.CRD. -0.0067102 -0.0000007 12 SYM.CRD. -0.0003802 0.0000023 13 SYM.CRD. -0.0193225 -0.0000054 14 SYM.CRD. 1.0673139 -0.0000193 15 SYM.CRD. 0.0050610 -0.0000008 16 SYM.CRD. 0.0101770 0.0000008 17 SYM.CRD. 0.4622462 0.0000066 18 SYM.CRD. -0.0068597 0.0000001 19 SYM.CRD. -1.2948143 0.0000028 20 SYM.CRD. -0.1325129 -0.0000002 21 SYM.CRD. -0.3526429 -0.0000158 22 SYM.CRD. 0.0840044 -0.0000042 23 SYM.CRD. 2.1057078 -0.0000382 24 SYM.CRD. 0.1388684 0.0000061 25 SYM.CRD. 0.0060848 0.0000027 26 SYM.CRD. -0.0159792 -0.0000018 27 SYM.CRD. 0.0117913 0.0000017 28 SYM.CRD. -0.0041064 0.0000013 29 SYM.CRD. -0.0901316 0.0000001 30 SYM.CRD. -0.0335685 -0.0000002 31 SYM.CRD. 0.0365122 -0.0000017 32 SYM.CRD. 2.2463904 0.0000046 33 SYM.CRD. 0.0135135 0.0000037 34 SYM.CRD. -0.3157735 0.0000020 35 SYM.CRD. 0.0071710 -0.0000011 36 SYM.CRD. 0.2966360 0.0000830 37 SYM.CRD. 0.0768489 0.0000163 38 SYM.CRD. -0.0313875 0.0000690 39 SYM.CRD. 0.0013310 0.0000021 40 SYM.CRD. -0.0506232 -0.0000230 41 SYM.CRD. 0.0561416 0.0000502 42 SYM.CRD. 0.0074361 0.0000133 43 SYM.CRD. 0.0004324 0.0000007 44 SYM.CRD. -0.0297577 -0.0000052 45 SYM.CRD. -0.0001709 -0.0000005 46 SYM.CRD. 0.0263572 0.0000312 47 SYM.CRD. 0.0002811 -0.0000015 48 SYM.CRD. -0.0445221 -0.0000426 49 SYM.CRD. -0.0004037 -0.0000035 50 SYM.CRD. 0.0145651 0.0000111 51 SYM.CRD. -0.0008882 0.0000029 52 SYM.CRD. 0.0148248 0.0000059 53 SYM.CRD. 0.0084844 0.0000002 54 SYM.CRD. -0.0000035 -0.0000010 55 SYM.CRD. 0.0004536 -0.0000003 56 SYM.CRD. 0.0344736 -0.0000140 57 SYM.CRD. 0.0314193 0.0000850 MAXIMUM GRADIENT = 0.0000850 RMS GRADIENT = 0.0000227 ***** EQUILIBRIUM GEOMETRY LOCATED ***** axial COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.3314402279 -1.2629027733 0.9319632962 C 6.0 0.6268725213 -1.2589856495 -0.2642121652 C 6.0 0.4793959637 0.0000498903 -1.1332621026 C 6.0 0.6269285204 1.2590086561 -0.2640789383 C 6.0 -0.3314175073 1.2628356902 0.9320815879 C 6.0 -0.1531208069 -0.0000614900 1.7797746687 H 1.0 -0.1548443519 -2.1561200904 1.5428058741 H 1.0 -1.3703346315 -1.3236202931 0.5832359486 H 1.0 1.6575191430 -1.3083562061 0.1148737128 H 1.0 0.4710642219 -2.1537861531 -0.8803614719 H 1.0 1.2989293961 0.0000664405 -1.8652023321 C 6.0 -0.8332066278 0.0000626187 -1.9229292802 H 1.0 1.6575832825 1.3082834088 0.1150002814 H 1.0 0.4711991084 2.1538793110 -0.8801494315 H 1.0 -0.1548198079 2.1560151412 1.5429758516 H 1.0 -1.3703036685 1.3235750905 0.5833306389 H 1.0 0.8569656962 -0.0000929287 2.2139941180 H 1.0 -0.8611258601 -0.0001221666 2.6169616092 H 1.0 -0.8967986359 0.8867804234 -2.5629450523 H 1.0 -1.7094111310 -0.0000472819 -1.2684781235 H 1.0 -0.8967171378 -0.8865382213 -2.5631146830 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8964110 1.5327147 2 STRETCH 1 6 2.8940278 1.5314536 3 STRETCH 1 7 2.0719465 1.0964269 4 STRETCH 1 8 2.0740542 1.0975422 5 STRETCH 2 3 2.9043853 1.5369345 6 STRETCH 2 9 2.0773033 1.0992616 7 STRETCH 2 10 2.0740415 1.0975355 8 STRETCH 3 4 2.9044189 1.5369523 9 STRETCH 3 11 2.0764398 1.0988046 10 STRETCH 3 12 2.8947371 1.5318289 11 STRETCH 4 5 2.8964279 1.5327236 12 STRETCH 4 13 2.0773053 1.0992626 13 STRETCH 4 14 2.0740448 1.0975372 14 STRETCH 5 6 2.8939862 1.5314315 15 STRETCH 5 15 2.0719432 1.0964251 16 STRETCH 5 16 2.0740560 1.0975431 17 STRETCH 6 17 2.0776860 1.0994641 18 STRETCH 6 18 2.0719476 1.0964274 19 STRETCH 12 19 2.0700331 1.0954143 20 STRETCH 12 20 2.0666733 1.0936364 21 STRETCH 12 21 2.0700326 1.0954141 22 BEND 1 2 3 1.9642577 112.5436778 23 BEND 1 2 9 1.8933212 108.4793117 24 BEND 1 2 10 1.9254698 110.3212952 25 BEND 1 6 5 1.9390858 111.1014327 26 BEND 1 6 17 1.9024277 109.0010784 27 BEND 1 6 18 1.9256695 110.3327351 28 BEND 2 1 6 1.9359962 110.9244112 29 BEND 2 1 7 1.9136453 109.6438000 30 BEND 2 1 8 1.9219706 110.1208043 31 BEND 2 3 4 1.9198777 110.0008875 32 BEND 2 3 11 1.8808407 107.7642316 33 BEND 2 3 12 1.9538116 111.9451607 34 BEND 3 2 9 1.8983771 108.7689939 35 BEND 3 2 10 1.9143222 109.6825838 36 BEND 3 4 5 1.9642386 112.5425811 37 BEND 3 4 13 1.8983598 108.7680058 38 BEND 3 4 14 1.9143231 109.6826362 39 BEND 3 12 19 1.9293767 110.5451444 40 BEND 3 12 20 1.9584700 112.2120674 41 BEND 3 12 21 1.9293796 110.5453105 42 BEND 4 3 11 1.8808431 107.7643731 43 BEND 4 3 12 1.9538741 111.9487410 44 BEND 4 5 6 1.9359882 110.9239517 45 BEND 4 5 15 1.9136214 109.6424272 46 BEND 4 5 16 1.9219671 110.1206018 47 BEND 5 4 13 1.8933568 108.4813528 48 BEND 5 4 14 1.9254971 110.3228551 49 BEND 5 6 17 1.9024359 109.0015455 50 BEND 5 6 18 1.9257195 110.3355991 51 BEND 6 1 7 1.9226057 110.1571919 52 BEND 6 1 8 1.9089352 109.3739310 53 BEND 6 5 15 1.9226333 110.1587728 54 BEND 6 5 16 1.9089303 109.3736517 55 BEND 7 1 8 1.8591840 106.5233962 56 BEND 9 2 10 1.8651108 106.8629784 57 BEND 11 3 12 1.8709945 107.2000878 58 BEND 13 4 14 1.8650826 106.8613588 59 BEND 15 5 16 1.8591978 106.5241860 60 BEND 17 6 18 1.8667863 106.9589760 61 BEND 19 12 20 1.8788521 107.6502979 62 BEND 19 12 21 1.8863560 108.0802364 63 BEND 20 12 21 1.8788413 107.6496770 64 TORSION 1 2 3 4 0.9421305 53.9801021 65 TORSION 1 2 3 12 -1.2418761 -71.1542585 66 TORSION 1 6 5 4 -0.9738187 -55.7956987 67 TORSION 1 6 5 16 1.1494997 65.8614809 68 TORSION 2 1 6 5 0.9737951 55.7943489 69 TORSION 2 1 6 17 -1.1228999 -64.3374278 70 TORSION 2 3 4 5 -0.9421481 -53.9811103 71 TORSION 2 3 4 13 1.1563413 66.2534772 72 TORSION 2 3 12 20 1.0824796 62.0215134 73 TORSION 2 3 12 21 -1.0151340 -58.1628964 74 TORSION 3 2 1 6 -0.9692257 -55.5325398 75 TORSION 3 2 1 8 1.1464508 65.6867938 76 TORSION 3 4 5 6 0.9692707 55.5351175 77 TORSION 3 4 5 16 -1.1463920 -65.6834260 78 TORSION 4 3 2 9 -1.1563381 -66.2532902 79 TORSION 4 3 12 19 1.0149969 58.1550390 80 TORSION 4 3 12 20 -1.0826285 -62.0300457 81 TORSION 4 5 6 17 1.1228715 64.3358007 82 TORSION 5 4 3 12 1.2418227 71.1512001 83 TORSION 5 6 1 8 -1.1495361 -65.8635685 84 TORSION 6 1 2 9 1.1321568 64.8678047 85 TORSION 6 5 4 13 -1.1321022 -64.8646794 86 TORSION 7 1 2 9 -0.9951229 -57.0163412 87 TORSION 7 1 2 10 1.0423463 59.7220463 88 TORSION 7 1 6 17 0.9991346 57.2461973 89 TORSION 7 1 6 18 -1.0458290 -59.9215886 90 TORSION 8 1 2 10 -0.9978828 -57.1744741 91 TORSION 8 1 6 18 0.9919905 56.8368690 92 TORSION 9 2 3 11 0.8897019 50.9761624 93 TORSION 10 2 3 11 -1.1444422 -65.5717084 94 TORSION 10 2 3 12 0.9086966 52.0644784 95 TORSION 11 3 4 13 -0.8896971 -50.9758872 96 TORSION 11 3 4 14 1.1444038 65.5695064 97 TORSION 11 3 12 19 -1.0440608 -59.8202782 98 TORSION 11 3 12 21 1.0438854 59.8102274 99 TORSION 12 3 4 14 -0.9087723 -52.0688187 100 TORSION 13 4 5 15 0.9951907 57.0202279 101 TORSION 14 4 5 15 -1.0422805 -59.7182732 102 TORSION 14 4 5 16 0.9979492 57.1782761 103 TORSION 15 5 6 17 -0.9991461 -57.2468537 104 TORSION 15 5 6 18 1.0458512 59.9228626 105 TORSION 16 5 6 18 -0.9919981 -56.8373033 106 PLA.BEND 1 2 3 11 -0.1416165 -8.1140271 107 PLA.BEND 1 6 5 15 0.0426862 2.4457404 108 PLA.BEND 2 1 6 18 -0.0245381 -1.4059278 109 PLA.BEND 2 3 4 14 0.0459011 2.6299410 110 PLA.BEND 2 3 12 19 0.0357206 2.0466416 111 PLA.BEND 3 2 1 7 0.0416400 2.3857979 112 PLA.BEND 3 4 5 15 -0.0415865 -2.3827335 113 PLA.BEND 4 3 2 10 -0.0459387 -2.6320927 114 PLA.BEND 4 3 12 21 -0.0358469 -2.0538772 115 PLA.BEND 4 5 6 18 0.0245431 1.4062155 116 PLA.BEND 5 4 3 11 0.1416028 8.1132437 117 PLA.BEND 5 6 1 7 -0.0426924 -2.4460942 118 PLA.BEND 6 1 2 10 0.0261842 1.5002427 119 PLA.BEND 6 5 4 14 -0.0261352 -1.4974342 120 PLA.BEND 8 1 2 9 0.0997344 5.7143593 121 PLA.BEND 8 1 6 17 -0.0986933 -5.6547107 122 PLA.BEND 9 2 3 12 -0.1880530 -10.7746427 123 PLA.BEND 11 3 12 20 -0.0000894 -0.0051230 124 PLA.BEND 12 3 4 13 0.1841443 10.5506887 125 PLA.BEND 13 4 5 16 -0.1006775 -5.7683984 126 PLA.BEND 16 5 6 17 0.0986546 5.6524909 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5327147 * 2.5529710 * 2.9511057 * 2 C 1.5327147 * 0.0000000 1.5369345 * 2.5179943 * 3 C 2.5529710 * 1.5369345 * 0.0000000 1.5369523 * 4 C 2.9511057 * 2.5179943 * 1.5369523 * 0.0000000 5 C 2.5257385 * 2.9511051 * 2.5529769 * 1.5327236 * 6 C 1.5314536 * 2.5241160 * 2.9809161 * 2.5240983 * 7 H 1.0964269 * 2.1636187 * 3.4946630 3.9419673 8 H 1.0975422 * 2.1705258 * 2.8495564 * 3.3729772 9 H 2.1507349 * 1.0992616 * 2.1581807 * 2.7923260 * 10 H 2.1730641 * 1.0975355 * 2.1686489 * 3.4714934 11 H 3.4752456 2.1447709 * 1.0988046 * 2.1447883 * 12 C 3.1618448 2.5433002 * 1.5318289 * 2.5433687 * 13 H 3.3518117 2.7923175 * 2.1581843 * 1.0992626 * 14 H 3.9499851 3.4714925 2.1686665 * 1.0975372 * 15 H 3.4775754 3.9419794 3.4946624 2.1636077 * 16 H 2.8090300 * 3.3729307 2.8495260 * 2.1705318 * 17 H 2.1565251 * 2.7891325 * 3.3684838 2.7891038 * 18 H 2.1712672 * 3.4785110 3.9826093 3.4785214 19 H 4.1418779 3.4942894 2.1735216 * 2.7829991 * 20 H 2.8871353 * 2.8375513 * 2.1929797 * 2.8376967 * 21 H 3.5604436 2.7829832 * 2.1735234 * 3.4943430 C C H H 1 C 2.5257385 * 1.5314536 * 1.0964269 * 1.0975422 * 2 C 2.9511051 * 2.5241160 * 2.1636187 * 2.1705258 * 3 C 2.5529769 * 2.9809161 * 3.4946630 2.8495564 * 4 C 1.5327236 * 2.5240983 * 3.9419673 3.3729772 5 C 0.0000000 1.5314315 * 3.4775596 2.8090562 * 6 C 1.5314315 * 0.0000000 2.1690426 * 2.1598894 * 7 H 3.4775596 2.1690426 * 0.0000000 1.7581942 * 8 H 2.8090562 * 2.1598894 * 1.7581942 * 0.0000000 9 H 3.3518242 2.7860272 * 2.4581203 * 3.0639019 10 H 3.9499660 3.4791466 2.5026999 * 2.4944022 * 11 H 3.4752575 3.9235580 4.2868541 3.8564189 12 C 3.1618784 3.7646425 4.1377070 2.8847023 * 13 H 2.1507700 * 2.7860168 * 4.1624049 4.0391148 14 H 2.1730931 * 3.4791425 4.9838477 4.1983028 15 H 1.0964251 * 2.1690420 * 4.3121352 3.8087320 16 H 1.0975431 * 2.1598672 * 3.8087022 2.6471954 * 17 H 2.1565118 * 1.0994641 * 2.4744103 * 3.0613663 18 H 2.1712840 * 1.0964274 * 2.5101735 * 2.4793106 * 19 H 3.5603770 4.4943030 5.1640033 3.8740886 20 H 2.8872483 * 3.4225553 3.8689334 2.3012308 * 21 H 4.1419523 4.4943814 4.3612839 3.2116782 H H H C 1 C 2.1507349 * 2.1730641 * 3.4752456 3.1618448 2 C 1.0992616 * 1.0975355 * 2.1447709 * 2.5433002 * 3 C 2.1581807 * 2.1686489 * 1.0988046 * 1.5318289 * 4 C 2.7923260 * 3.4714934 2.1447883 * 2.5433687 * 5 C 3.3518242 3.9499660 3.4752575 3.1618784 6 C 2.7860272 * 3.4791466 3.9235580 3.7646425 7 H 2.4581203 * 2.5026999 * 4.2868541 4.1377070 8 H 3.0639019 2.4944022 * 3.8564189 2.8847023 * 9 H 0.0000000 1.7643469 * 2.4002620 * 3.4739481 10 H 1.7643469 * 0.0000000 2.5088550 * 2.7252770 * 11 H 2.4002620 * 2.5088550 * 0.0000000 2.1329174 * 12 C 3.4739481 2.7252770 * 2.1329174 * 0.0000000 13 H 2.6166396 * 3.7926901 2.4002639 * 3.4739938 14 H 3.7926905 4.3076655 2.5088596 * 2.7253973 * 15 H 4.1624412 4.9838421 4.2868613 4.1377335 16 H 4.0390872 4.1982224 3.8563965 2.8847006 * 17 H 2.5997587 * 3.7897693 4.1030690 4.4688721 18 H 3.7835820 4.3179008 4.9755032 4.5399767 19 H 4.3027756 3.7345925 2.4686693 * 1.0954143 * 20 H 3.8680168 3.0892877 3.0669517 1.0936364 * 21 H 3.7247383 2.5116531 * 2.4686055 * 1.0954141 * H H H H 1 C 3.3518117 3.9499851 3.4775754 2.8090300 * 2 C 2.7923175 * 3.4714925 3.9419794 3.3729307 3 C 2.1581843 * 2.1686665 * 3.4946624 2.8495260 * 4 C 1.0992626 * 1.0975372 * 2.1636077 * 2.1705318 * 5 C 2.1507700 * 2.1730931 * 1.0964251 * 1.0975431 * 6 C 2.7860168 * 3.4791425 2.1690420 * 2.1598672 * 7 H 4.1624049 4.9838477 4.3121352 3.8087022 8 H 4.0391148 4.1983028 3.8087320 2.6471954 * 9 H 2.6166396 * 3.7926905 4.1624412 4.0390872 10 H 3.7926901 4.3076655 4.9838421 4.1982224 11 H 2.4002639 * 2.5088596 * 4.2868613 3.8563965 12 C 3.4739938 2.7253973 * 4.1377335 2.8847006 * 13 H 0.0000000 1.7643307 * 2.4581636 * 3.0639299 14 H 1.7643307 * 0.0000000 2.5026866 * 2.4944562 * 15 H 2.4581636 * 2.5026866 * 0.0000000 1.7582026 * 16 H 3.0639299 2.4944562 * 1.7582026 * 0.0000000 17 H 2.5997331 * 3.7897410 2.4744247 * 3.0613541 18 H 3.7836003 4.3179391 2.5102274 * 2.4793329 * 19 H 3.7247715 2.5117242 * 4.3612012 3.2115491 20 H 3.8681253 3.0895404 3.8690610 2.3013400 * 21 H 4.3027889 3.7346627 5.1640606 3.8741455 H H H H 1 C 2.1565251 * 2.1712672 * 4.1418779 2.8871353 * 2 C 2.7891325 * 3.4785110 3.4942894 2.8375513 * 3 C 3.3684838 3.9826093 2.1735216 * 2.1929797 * 4 C 2.7891038 * 3.4785214 2.7829991 * 2.8376967 * 5 C 2.1565118 * 2.1712840 * 3.5603770 2.8872483 * 6 C 1.0994641 * 1.0964274 * 4.4943030 3.4225553 7 H 2.4744103 * 2.5101735 * 5.1640033 3.8689334 8 H 3.0613663 2.4793106 * 3.8740886 2.3012308 * 9 H 2.5997587 * 3.7835820 4.3027756 3.8680168 10 H 3.7897693 4.3179008 3.7345925 3.0892877 11 H 4.1030690 4.9755032 2.4686693 * 3.0669517 12 C 4.4688721 4.5399767 1.0954143 * 1.0936364 * 13 H 2.5997331 * 3.7836003 3.7247715 3.8681253 14 H 3.7897410 4.3179391 2.5117242 * 3.0895404 15 H 2.4744247 * 2.5102274 * 4.3612012 3.8690610 16 H 3.0613541 2.4793329 * 3.2115491 2.3013400 * 17 H 0.0000000 1.7647157 * 5.1654024 4.3259569 18 H 1.7647157 * 0.0000000 5.2554069 3.9769624 19 H 5.1654024 5.2554069 0.0000000 1.7670447 * 20 H 4.3259569 3.9769624 1.7670447 * 0.0000000 21 H 5.1654581 5.2554915 1.7733187 * 1.7670375 * H 1 C 3.5604436 2 C 2.7829832 * 3 C 2.1735234 * 4 C 3.4943430 5 C 4.1419523 6 C 4.4943814 7 H 4.3612839 8 H 3.2116782 9 H 3.7247383 10 H 2.5116531 * 11 H 2.4686055 * 12 C 1.0954141 * 13 H 4.3027889 14 H 3.7346627 15 H 5.1640606 16 H 3.8741455 17 H 5.1654581 18 H 5.2554915 19 H 1.7733187 * 20 H 1.7670375 * 21 H 0.0000000 * ... 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0.003000 -0.000179 -0.005862 65 C 3 YY -0.003801 -0.000050 -0.008138 66 C 3 ZZ 0.002896 -0.000135 -0.000410 67 C 3 XY -0.000036 -0.003544 0.000087 68 C 3 XZ 0.000807 0.000132 0.001026 69 C 3 YZ -0.000118 -0.009313 0.000160 70 C 4 S 0.000763 0.006372 0.001658 71 C 4 S 0.001763 0.010087 0.002353 72 C 4 X 0.019335 -0.016055 0.007783 73 C 4 Y -0.003216 0.005423 -0.011496 74 C 4 Z 0.009682 -0.006254 0.007950 75 C 4 S 0.003591 -0.051033 -0.015150 76 C 4 X 0.046285 -0.033490 0.014783 77 C 4 Y -0.012106 0.015519 -0.026026 78 C 4 Z 0.033549 -0.013549 0.030742 79 C 4 S -0.101290 0.216322 0.097250 80 C 4 X 0.002032 -0.073665 0.035700 81 C 4 Y 0.051343 -0.084953 -0.025971 82 C 4 Z -0.008961 -0.055103 -0.069267 83 C 4 S -2.315289 2.130586 11.920939 84 C 4 X -1.646083 0.018620 -3.153854 85 C 4 Y 1.511534 0.048499 -0.110043 86 C 4 Z -0.487628 1.362016 0.307954 87 C 4 XX 0.008387 -0.010933 -0.000806 88 C 4 YY -0.000081 -0.002755 -0.004024 89 C 4 ZZ -0.001370 -0.002643 -0.001827 90 C 4 XY 0.000414 0.004629 -0.003797 91 C 4 XZ 0.001305 -0.005436 0.005887 92 C 4 YZ 0.001835 0.004030 -0.000950 93 C 5 S 0.000293 -0.002520 -0.000911 94 C 5 S 0.001495 -0.003515 -0.001373 95 C 5 X -0.016269 -0.015066 0.010048 96 C 5 Y -0.010998 -0.006050 0.000547 97 C 5 Z -0.008253 -0.014789 0.013081 98 C 5 S 0.016731 0.024164 0.005627 99 C 5 X -0.038061 -0.034940 0.026202 100 C 5 Y -0.022433 -0.017080 0.013292 101 C 5 Z -0.032579 -0.028347 0.029813 102 C 5 S -0.193780 -0.105754 -0.047564 103 C 5 X 0.030807 -0.022050 -0.014142 104 C 5 Y 0.055834 0.033149 -0.022024 105 C 5 Z 0.040981 0.034481 -0.041223 106 C 5 S -1.744652 -5.655093 -8.018858 107 C 5 X 0.598947 0.106928 -2.573989 108 C 5 Y 0.284428 0.837220 -0.856498 109 C 5 Z 1.245037 0.375678 1.597348 110 C 5 XX 0.008376 0.010895 0.000127 111 C 5 YY 0.003265 0.000461 0.000551 112 C 5 ZZ 0.002644 0.001993 0.002226 113 C 5 XY -0.002095 0.003991 0.001036 114 C 5 XZ 0.002728 0.006226 -0.000679 115 C 5 YZ -0.000973 -0.000072 0.002006 116 C 6 S 0.001987 0.000009 0.006518 117 C 6 S 0.002566 0.000024 0.010228 118 C 6 X 0.000808 0.000274 -0.027463 119 C 6 Y -0.000022 -0.006786 -0.000071 120 C 6 Z -0.005177 0.000038 -0.007687 121 C 6 S -0.029771 -0.000084 -0.045267 122 C 6 X 0.006829 0.000535 -0.073828 123 C 6 Y -0.000074 -0.000300 0.000008 124 C 6 Z -0.001975 0.000218 -0.005419 125 C 6 S 0.182210 0.001217 0.055099 126 C 6 X -0.081510 0.001211 0.061510 127 C 6 Y 0.000593 -0.045278 -0.005693 128 C 6 Z -0.145468 -0.002182 -0.073682 129 C 6 S 0.621292 -0.225480 5.188839 130 C 6 X 0.050187 0.009102 3.661089 131 C 6 Y 0.080684 1.257084 -0.440432 132 C 6 Z -0.239224 0.038183 -1.063796 133 C 6 XX -0.013256 0.000129 -0.017066 134 C 6 YY -0.004824 0.000026 0.003659 135 C 6 ZZ 0.002398 -0.000049 -0.004320 136 C 6 XY -0.000017 0.000808 -0.000091 137 C 6 XZ 0.003351 0.000087 -0.008293 138 C 6 YZ 0.000000 0.000365 -0.000070 139 H 7 S -0.009685 0.004822 0.007401 140 H 7 S 0.042390 -0.008708 -0.048362 141 H 7 S -0.432973 0.147949 0.566447 142 H 7 X 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168 H 11 Z 0.000628 0.000010 -0.000733 169 C 12 S -0.000030 0.000004 0.002168 170 C 12 S 0.001120 0.000002 0.003157 171 C 12 X -0.011436 0.000084 0.007769 172 C 12 Y 0.000244 0.027613 0.000377 173 C 12 Z 0.022887 -0.000104 -0.000619 174 C 12 S 0.024238 0.000123 -0.020207 175 C 12 X -0.027639 0.000502 0.011479 176 C 12 Y 0.000419 0.057913 0.002093 177 C 12 Z 0.065661 -0.000310 -0.006241 178 C 12 S -0.250862 -0.002825 0.046477 179 C 12 X -0.046165 -0.004138 0.050029 180 C 12 Y 0.002915 0.154831 -0.012787 181 C 12 Z -0.113342 -0.000984 0.028728 182 C 12 S 1.657218 0.137639 7.489202 183 C 12 X 1.186224 0.031086 1.984969 184 C 12 Y -0.028859 -1.400276 -0.020716 185 C 12 Z -1.347669 0.024905 1.900708 186 C 12 XX 0.012696 -0.000055 -0.009674 187 C 12 YY -0.002324 -0.000016 0.008387 188 C 12 ZZ 0.006693 0.000020 -0.006382 189 C 12 XY 0.000114 0.006338 -0.000137 190 C 12 XZ -0.010004 -0.000082 -0.002646 191 C 12 YZ -0.000128 -0.013300 -0.000222 192 H 13 S 0.014205 -0.012386 0.005988 193 H 13 S 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0.014325 -1.445362 219 H 17 X -0.003607 0.000025 0.000855 220 H 17 Y 0.000036 0.001673 -0.000223 221 H 17 Z 0.003788 -0.000013 0.005174 222 H 18 S -0.005286 -0.000067 0.004599 223 H 18 S 0.009733 0.000049 -0.002264 224 H 18 S -0.196671 0.004862 0.230772 225 H 18 X 0.004744 -0.000012 0.001112 226 H 18 Y 0.000001 0.000999 0.000007 227 H 18 Z 0.005744 -0.000023 -0.000803 228 H 19 S -0.010682 0.015264 0.008792 229 H 19 S 0.053198 -0.077241 -0.020404 230 H 19 S -0.446326 0.446941 0.310116 231 H 19 X 0.000276 0.002806 0.003659 232 H 19 Y 0.000241 0.000462 0.005259 233 H 19 Z 0.001692 -0.001473 0.002825 234 H 20 S 0.018352 -0.000061 -0.001515 235 H 20 S -0.045073 0.000650 0.017495 236 H 20 S 0.763315 -0.014597 -0.014642 237 H 20 X 0.002462 -0.000027 0.002131 238 H 20 Y -0.000062 -0.005216 0.000110 239 H 20 Z 0.001212 0.000042 0.002681 240 H 21 S -0.010962 -0.015298 0.007711 241 H 21 S 0.054533 0.078351 -0.018223 242 H 21 S -0.448296 -0.459484 0.232153 243 H 21 X 0.000241 -0.002650 0.003551 244 H 21 Y -0.000228 0.000533 -0.005370 245 H 21 Z 0.001768 0.001428 0.002374 ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1028.2550467986 TWO ELECTRON ENERGY = 421.9224982026 NUCLEAR REPULSION ENERGY = 333.0274686765 ------------------ TOTAL ENERGY = -273.3050799194 ELECTRON-ELECTRON POTENTIAL ENERGY = 421.9224982026 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1301.2343462070 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 333.0274686765 ------------------ TOTAL POTENTIAL ENERGY = -546.2843793279 TOTAL KINETIC ENERGY = 272.9792994085 VIRIAL RATIO (V/T) = 2.0011934257 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000046 0.321719 0.843660 0.481860 0.139394 2 0.003162 0.016256 0.154129 0.211060 0.778268 3 1.992332 -0.000070 -0.000002 0.001033 0.000037 4 0.003164 0.016414 0.156908 0.214115 0.909944 5 -0.000046 0.321703 0.845040 0.475520 0.172013 6 0.000008 1.323621 0.000035 0.616075 0.000149 7 0.000000 0.000028 0.000055 0.000031 0.000008 8 0.000001 0.000031 0.000042 0.000028 0.000005 9 -0.000001 0.000007 0.000009 0.000015 0.000034 10 -0.000003 0.000004 0.000009 0.000022 0.000045 11 0.000139 0.000001 0.000000 0.000004 0.000000 12 0.001302 0.000057 -0.000001 0.000079 -0.000004 13 -0.000001 0.000007 0.000009 0.000015 0.000041 14 -0.000003 0.000004 0.000009 0.000022 0.000052 15 0.000000 0.000028 0.000055 0.000030 0.000009 16 0.000001 0.000031 0.000042 0.000027 0.000006 17 0.000000 0.000073 0.000000 0.000025 0.000000 18 0.000000 0.000085 0.000000 0.000037 0.000000 19 -0.000004 0.000000 0.000000 0.000000 0.000000 20 -0.000001 0.000001 0.000000 0.000001 0.000000 21 -0.000004 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.213027 -0.000006 0.145350 0.182062 0.393539 2 0.837185 -0.000006 0.415252 0.065518 0.392413 3 0.004542 0.000934 0.007443 0.347486 0.036528 4 0.699515 -0.000005 0.417693 0.064247 0.391611 5 0.185385 -0.000006 0.146320 0.183476 0.393226 6 0.060085 0.000025 0.305069 0.474473 0.051982 7 0.000011 0.000000 0.015607 0.020190 0.046221 8 0.000009 0.000002 0.028349 0.014600 0.037257 9 0.000045 0.000000 0.026593 0.001179 0.037044 10 0.000047 0.000003 0.020820 0.003536 0.046841 11 0.000005 0.000010 0.037795 0.048802 0.000123 12 0.000041 1.998686 0.283239 0.375482 0.004738 13 0.000038 0.000000 0.026538 0.001186 0.037032 14 0.000039 0.000003 0.020737 0.003551 0.046776 15 0.000010 0.000000 0.015565 0.020117 0.046204 16 0.000008 0.000002 0.028327 0.014591 0.037189 17 0.000003 0.000000 0.019496 0.041246 0.000124 18 0.000003 0.000000 0.012827 0.047518 0.000131 19 0.000000 0.000121 0.006456 0.031079 0.000496 20 0.000001 0.000117 0.014113 0.028602 0.000021 21 0.000000 0.000121 0.006411 0.031059 0.000505 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.044661 0.296744 0.225011 0.148951 0.257806 2 0.197161 0.297963 0.105106 0.196985 0.179410 3 0.113740 0.124618 0.280447 0.225972 0.377427 4 0.197255 0.296606 0.105197 0.197360 0.178402 5 0.044628 0.297361 0.224914 0.149341 0.257164 6 0.172760 0.121919 0.366989 0.180086 0.127292 7 0.000294 0.077049 0.036481 0.010489 0.101691 8 0.000890 0.063183 0.047097 0.086225 0.001580 9 0.037292 0.059557 0.000399 0.093256 0.002204 10 0.023823 0.076648 0.009461 0.038364 0.050128 11 0.001977 0.000342 0.094946 0.079065 0.115012 12 0.724480 0.007114 0.130927 0.171527 0.081033 13 0.037271 0.059628 0.000401 0.093201 0.002230 14 0.023837 0.076631 0.009449 0.038319 0.050201 15 0.000296 0.076995 0.036489 0.010501 0.101783 16 0.000889 0.063156 0.047110 0.086255 0.001581 17 0.020997 0.000286 0.105368 0.089041 -0.000459 18 0.034368 0.000337 0.100079 0.009347 0.043198 19 0.108991 0.001913 0.018300 0.035194 0.008981 20 0.105480 0.000005 0.037544 0.025348 0.054332 21 0.108910 0.001946 0.018285 0.035174 0.009004 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.153987 0.196743 0.136878 0.167231 0.220237 2 0.203260 0.261908 0.197342 0.085360 0.082388 3 0.096073 0.138528 0.249357 0.121273 0.092284 4 0.202962 0.260540 0.198870 0.085478 0.081542 5 0.153445 0.197613 0.136770 0.166333 0.220328 6 0.340685 0.031461 0.285323 0.207827 0.183375 7 0.057203 0.016078 0.019347 0.082968 0.022844 8 0.022364 0.092554 0.027624 -0.001079 0.053859 9 0.009732 0.118559 0.082391 0.013550 0.007107 10 0.124973 0.020983 0.017307 0.044877 0.012739 11 0.055390 0.000307 0.031601 0.006705 0.000318 12 0.075865 0.246687 0.221697 0.469340 0.515416 13 0.009650 0.118669 0.082329 0.013584 0.007037 14 0.124775 0.020991 0.017330 0.044811 0.012761 15 0.057124 0.016176 0.019381 0.083087 0.022794 16 0.022203 0.092652 0.027625 -0.001071 0.053955 17 0.020483 0.000170 0.154143 0.002455 0.000833 18 0.208080 0.000077 0.014270 0.038183 0.000682 19 0.014832 0.084011 0.038860 0.049275 0.204111 20 0.032192 0.001167 0.002703 0.270539 0.001516 21 0.014721 0.084127 0.038851 0.049273 0.203873 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.346730 0.052581 0.331334 0.150221 0.199852 2 0.329981 0.062345 0.279072 0.088661 0.250840 3 0.016819 0.289792 0.119773 0.270643 0.063794 4 0.330825 0.060289 0.278828 0.088520 0.251923 5 0.346935 0.052799 0.331220 0.150663 0.199635 6 0.012701 0.351632 0.147230 0.359785 0.132774 7 0.153370 0.011985 0.012802 0.004953 0.000250 8 0.001623 0.019783 0.053159 0.067319 0.124244 9 0.001793 -0.000011 0.022847 0.035305 0.177860 10 0.150468 0.031462 0.001893 0.001356 0.025341 11 0.000022 0.157895 0.000639 0.001935 0.000167 12 0.001169 0.283614 0.166633 0.323578 0.125134 13 0.001797 0.000025 0.022894 0.035124 0.177974 14 0.150547 0.031546 0.001875 0.001369 0.025338 15 0.153363 0.011992 0.012765 0.004953 0.000240 16 0.001648 0.019861 0.053065 0.067551 0.124087 17 0.000087 0.078881 0.000512 0.220763 0.000589 18 0.000024 0.201445 0.000748 0.000361 0.000556 19 0.000046 0.033598 0.081102 0.059519 0.059363 20 0.000019 0.215027 0.000632 0.007986 0.000698 21 0.000033 0.033459 0.080977 0.059435 0.059340 26 27 28 2.000000 2.000000 2.000000 1 0.164415 0.242188 0.199946 2 0.130787 0.239143 0.248200 3 0.226307 0.260725 0.319229 4 0.130676 0.238170 0.251707 5 0.163969 0.242388 0.199661 6 0.120131 0.175680 0.219829 7 0.026130 0.031342 0.119468 8 0.115952 0.005301 0.001424 9 0.134626 0.002546 0.002265 10 0.026050 0.026598 0.117069 11 0.022971 0.221561 0.001540 12 0.279289 0.036100 0.030269 13 0.134603 0.002560 0.002169 14 0.026043 0.027615 0.115930 15 0.026123 0.030221 0.120674 16 0.115932 0.005335 0.001388 17 0.102732 0.006094 0.000973 18 -0.000899 0.154531 0.001119 19 0.007740 0.007500 0.023488 20 0.038688 0.037140 0.000151 21 0.007735 0.007261 0.023504 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.10338 1.04639 2 C 1 S 0.89030 0.91077 3 C 1 X 0.19645 0.19371 4 C 1 Y 0.19602 0.19396 5 C 1 Z 0.19462 0.19335 6 C 1 S 0.70580 0.37383 7 C 1 X 0.51566 0.48195 8 C 1 Y 0.51705 0.48299 9 C 1 Z 0.52123 0.48622 10 C 1 S 0.48504 0.20775 11 C 1 X 0.29230 0.31626 12 C 1 Y 0.27975 0.29333 13 C 1 Z 0.24765 0.28451 14 C 1 S 0.09027 0.06025 15 C 1 X -0.02894 0.04431 16 C 1 Y -0.01291 0.05474 17 C 1 Z -0.01707 0.05476 18 C 1 XX 0.01427 0.14893 19 C 1 YY 0.01456 0.14990 20 C 1 ZZ 0.00962 0.14351 21 C 1 XY 0.00465 0.00899 22 C 1 XZ 0.01577 0.02611 23 C 1 YZ 0.02062 0.03627 24 C 2 S 1.10339 1.04644 25 C 2 S 0.89027 0.91076 26 C 2 X 0.19508 0.19243 27 C 2 Y 0.19549 0.19359 28 C 2 Z 0.19572 0.19451 29 C 2 S 0.70617 0.37565 30 C 2 X 0.51266 0.47979 31 C 2 Y 0.51487 0.48323 32 C 2 Z 0.52293 0.48744 33 C 2 S 0.48609 0.20642 34 C 2 X 0.29871 0.31533 35 C 2 Y 0.27689 0.29266 36 C 2 Z 0.24036 0.28096 37 C 2 S 0.10442 0.05974 38 C 2 X -0.02625 0.04820 39 C 2 Y 0.01813 0.05514 40 C 2 Z -0.00444 0.05738 41 C 2 XX 0.01341 0.14847 42 C 2 YY 0.01410 0.14967 43 C 2 ZZ 0.00961 0.14440 44 C 2 XY 0.00410 0.00853 45 C 2 XZ 0.01639 0.02762 46 C 2 YZ 0.02105 0.03715 47 C 3 S 1.10341 1.04641 48 C 3 S 0.89034 0.91065 49 C 3 X 0.19342 0.19208 50 C 3 Y 0.19264 0.19336 51 C 3 Z 0.19386 0.19330 52 C 3 S 0.70267 0.37717 53 C 3 X 0.51409 0.48347 54 C 3 Y 0.52536 0.49446 55 C 3 Z 0.51734 0.48728 56 C 3 S 0.50422 0.19907 57 C 3 X 0.30853 0.29495 58 C 3 Y 0.21536 0.26300 59 C 3 Z 0.26277 0.27838 60 C 3 S -0.35256 0.06112 61 C 3 X -0.01678 0.05133 62 C 3 Y -0.05157 0.06024 63 C 3 Z -0.02042 0.06101 64 C 3 XX 0.01315 0.14681 65 C 3 YY 0.01821 0.15432 66 C 3 ZZ 0.00857 0.14248 67 C 3 XY 0.00805 0.01602 68 C 3 XZ 0.02462 0.04208 69 C 3 YZ 0.02176 0.03529 70 C 4 S 1.10339 1.04644 71 C 4 S 0.89027 0.91076 72 C 4 X 0.19508 0.19243 73 C 4 Y 0.19548 0.19359 74 C 4 Z 0.19572 0.19451 75 C 4 S 0.70624 0.37565 76 C 4 X 0.51265 0.47979 77 C 4 Y 0.51489 0.48321 78 C 4 Z 0.52294 0.48743 79 C 4 S 0.48566 0.20642 80 C 4 X 0.29875 0.31532 81 C 4 Y 0.27620 0.29267 82 C 4 Z 0.23982 0.28095 83 C 4 S 0.10861 0.05976 84 C 4 X -0.02649 0.04820 85 C 4 Y 0.01603 0.05512 86 C 4 Z -0.00515 0.05738 87 C 4 XX 0.01342 0.14847 88 C 4 YY 0.01411 0.14967 89 C 4 ZZ 0.00963 0.14439 90 C 4 XY 0.00409 0.00852 91 C 4 XZ 0.01639 0.02762 92 C 4 YZ 0.02103 0.03716 93 C 5 S 1.10338 1.04639 94 C 5 S 0.89030 0.91077 95 C 5 X 0.19644 0.19371 96 C 5 Y 0.19603 0.19397 97 C 5 Z 0.19462 0.19335 98 C 5 S 0.70579 0.37383 99 C 5 X 0.51566 0.48194 100 C 5 Y 0.51706 0.48300 101 C 5 Z 0.52122 0.48622 102 C 5 S 0.48510 0.20775 103 C 5 X 0.29230 0.31626 104 C 5 Y 0.27971 0.29332 105 C 5 Z 0.24774 0.28451 106 C 5 S 0.09071 0.06025 107 C 5 X -0.02874 0.04431 108 C 5 Y -0.01228 0.05475 109 C 5 Z -0.01671 0.05476 110 C 5 XX 0.01426 0.14893 111 C 5 YY 0.01456 0.14990 112 C 5 ZZ 0.00961 0.14351 113 C 5 XY 0.00465 0.00899 114 C 5 XZ 0.01577 0.02611 115 C 5 YZ 0.02063 0.03627 116 C 6 S 1.10338 1.04642 117 C 6 S 0.89029 0.91079 118 C 6 X 0.19768 0.19392 119 C 6 Y 0.19329 0.19328 120 C 6 Z 0.19538 0.19327 121 C 6 S 0.70681 0.37498 122 C 6 X 0.51274 0.47522 123 C 6 Y 0.52766 0.49244 124 C 6 Z 0.51331 0.48193 125 C 6 S 0.48660 0.20842 126 C 6 X 0.34504 0.33777 127 C 6 Y 0.19046 0.26168 128 C 6 Z 0.27793 0.29416 129 C 6 S 0.17533 0.06046 130 C 6 X 0.01247 0.04668 131 C 6 Y -0.03451 0.05124 132 C 6 Z -0.00478 0.05243 133 C 6 XX 0.00951 0.14134 134 C 6 YY 0.01869 0.15685 135 C 6 ZZ 0.00836 0.14248 136 C 6 XY 0.00578 0.01160 137 C 6 XZ 0.01895 0.03387 138 C 6 YZ 0.01862 0.02998 139 H 7 S 0.26782 0.27295 140 H 7 S 0.52096 0.43071 141 H 7 S 0.05469 0.14479 142 H 7 X 0.00422 0.01343 143 H 7 Y 0.01168 0.02412 144 H 7 Z 0.00752 0.01836 145 H 8 S 0.26796 0.27483 146 H 8 S 0.52346 0.42699 147 H 8 S 0.04906 0.14057 148 H 8 X 0.01438 0.02811 149 H 8 Y 0.00356 0.01321 150 H 8 Z 0.00500 0.01538 151 H 9 S 0.26756 0.27400 152 H 9 S 0.52115 0.42692 153 H 9 S 0.05489 0.13967 154 H 9 X 0.01406 0.02767 155 H 9 Y 0.00348 0.01306 156 H 9 Z 0.00508 0.01526 157 H 10 S 0.26776 0.27260 158 H 10 S 0.52004 0.42801 159 H 10 S 0.05994 0.14232 160 H 10 X 0.00402 0.01313 161 H 10 Y 0.01161 0.02425 162 H 10 Z 0.00749 0.01833 163 H 11 S 0.26999 0.27622 164 H 11 S 0.52037 0.43048 165 H 11 S 0.06645 0.13711 166 H 11 X 0.01023 0.02234 167 H 11 Y 0.00345 0.01433 168 H 11 Z 0.00878 0.02040 169 C 12 S 1.10335 1.04636 170 C 12 S 0.89024 0.91078 171 C 12 X 0.19701 0.19430 172 C 12 Y 0.19868 0.19398 173 C 12 Z 0.19735 0.19355 174 C 12 S 0.70532 0.37200 175 C 12 X 0.51940 0.48658 176 C 12 Y 0.51259 0.47480 177 C 12 Z 0.51246 0.47728 178 C 12 S 0.48450 0.22007 179 C 12 X 0.25339 0.30084 180 C 12 Y 0.34076 0.34369 181 C 12 Z 0.28873 0.32013 182 C 12 S 0.25008 0.05779 183 C 12 X 0.00371 0.04384 184 C 12 Y 0.02380 0.05818 185 C 12 Z 0.01294 0.05693 186 C 12 XX 0.01293 0.15088 187 C 12 YY 0.00674 0.14104 188 C 12 ZZ 0.00108 0.13485 189 C 12 XY 0.00281 0.00663 190 C 12 XZ 0.01710 0.02908 191 C 12 YZ 0.01852 0.03272 192 H 13 S 0.26755 0.27400 193 H 13 S 0.52116 0.42692 194 H 13 S 0.05468 0.13967 195 H 13 X 0.01406 0.02767 196 H 13 Y 0.00348 0.01306 197 H 13 Z 0.00508 0.01526 198 H 14 S 0.26776 0.27260 199 H 14 S 0.52004 0.42800 200 H 14 S 0.05964 0.14232 201 H 14 X 0.00402 0.01313 202 H 14 Y 0.01161 0.02425 203 H 14 Z 0.00749 0.01833 204 H 15 S 0.26782 0.27295 205 H 15 S 0.52090 0.43073 206 H 15 S 0.05483 0.14478 207 H 15 X 0.00422 0.01343 208 H 15 Y 0.01168 0.02412 209 H 15 Z 0.00752 0.01837 210 H 16 S 0.26796 0.27483 211 H 16 S 0.52344 0.42699 212 H 16 S 0.04910 0.14056 213 H 16 X 0.01438 0.02811 214 H 16 Y 0.00356 0.01321 215 H 16 Z 0.00500 0.01538 216 H 17 S 0.26721 0.27380 217 H 17 S 0.52472 0.42737 218 H 17 S 0.05036 0.14168 219 H 17 X 0.01397 0.02689 220 H 17 Y 0.00357 0.01355 221 H 17 Z 0.00507 0.01531 222 H 18 S 0.26788 0.27276 223 H 18 S 0.52144 0.43064 224 H 18 S 0.05437 0.14516 225 H 18 X 0.00902 0.01949 226 H 18 Y 0.00367 0.01380 227 H 18 Z 0.01072 0.02235 228 H 19 S 0.26562 0.26987 229 H 19 S 0.52269 0.42725 230 H 19 S 0.06267 0.14927 231 H 19 X 0.00403 0.01319 232 H 19 Y 0.01195 0.02359 233 H 19 Z 0.00802 0.01810 234 H 20 S 0.26669 0.27096 235 H 20 S 0.52507 0.42451 236 H 20 S 0.05786 0.14624 237 H 20 X 0.01163 0.02401 238 H 20 Y 0.00421 0.01291 239 H 20 Z 0.00856 0.01947 240 H 21 S 0.26560 0.26988 241 H 21 S 0.52276 0.42721 242 H 21 S 0.06165 0.14926 243 H 21 X 0.00403 0.01319 244 H 21 Y 0.01195 0.02359 245 H 21 Z 0.00802 0.01811 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.6947518 2 -0.0967446 5.9243781 3 -0.0482249 0.0138395 5.3271847 4 0.1133771 -0.0714308 -0.0239885 5.9371209 5 -0.1535866 0.1094145 -0.0327800 -0.0963107 5.6821068 6 -0.0346890 -0.1213124 0.1006841 -0.1288715 -0.0242798 7 0.4352420 -0.0507946 0.0192579 -0.0046878 0.0142633 8 0.5731869 -0.0852798 -0.0068775 0.0044690 -0.0214095 9 -0.0320529 0.4740784 -0.0475931 -0.0272976 0.0139536 10 -0.0552221 0.4369663 -0.0214927 0.0119647 -0.0064236 11 -0.0031172 -0.0291137 0.4210808 -0.0314571 -0.0038250 12 -0.0421732 -0.1392158 0.2285860 -0.1160065 -0.0488953 13 0.0142076 -0.0252504 -0.0539970 0.4788209 -0.0312130 14 -0.0053584 0.0151953 -0.0362369 0.4464068 -0.0522681 15 0.0125739 -0.0064391 0.0257147 -0.0557293 0.4305704 16 -0.0216388 0.0049288 -0.0098399 -0.0839698 0.5724742 17 -0.0478329 -0.0453016 0.0227376 -0.0456072 -0.0483451 18 -0.0462198 0.0282621 -0.0150463 0.0286556 -0.0452013 19 -0.0031730 0.0391841 -0.0520792 -0.0287967 0.0124844 20 -0.0093422 -0.0344019 0.0322896 -0.0365361 -0.0095434 21 0.0121122 -0.0318129 -0.0661554 0.0386315 -0.0033871 6 7 8 9 10 6 5.7513400 7 -0.0376226 0.5481181 8 -0.0728009 -0.0341433 0.5273732 9 -0.0172796 -0.0072342 0.0048274 0.5342791 10 0.0117051 -0.0040268 -0.0061547 -0.0276100 0.5391314 11 0.0058559 -0.0001255 -0.0002066 -0.0070765 -0.0040185 12 0.0787624 -0.0003321 -0.0143434 0.0042646 -0.0065288 13 -0.0177481 -0.0001770 -0.0001270 0.0008359 -0.0001149 14 0.0084090 0.0000998 -0.0001220 -0.0001218 -0.0002744 15 -0.0310828 -0.0002035 -0.0003259 -0.0001713 0.0001008 16 -0.0712856 -0.0003301 0.0005155 -0.0001263 -0.0001187 17 0.5342970 -0.0069017 0.0048835 0.0011653 -0.0002084 18 0.4197690 -0.0036126 -0.0057959 -0.0002654 -0.0002082 19 -0.0072991 0.0000249 0.0001365 -0.0003140 -0.0003322 20 0.0291518 0.0001825 -0.0050001 -0.0003653 0.0002936 21 -0.0067026 -0.0001033 0.0006197 0.0003089 0.0034318 11 12 13 14 15 11 0.5651893 12 -0.0192809 5.3739957 13 -0.0069306 0.0034251 0.5339046 14 -0.0037073 -0.0054801 -0.0278112 0.5390512 15 -0.0001422 -0.0006540 -0.0071729 -0.0040528 0.5486819 16 -0.0001918 -0.0140229 0.0048267 -0.0061606 -0.0340682 17 -0.0003098 -0.0044162 0.0011658 -0.0001876 -0.0069982 18 0.0001162 -0.0005163 -0.0002759 -0.0002061 -0.0037036 19 -0.0051114 0.4211305 0.0002900 0.0032778 -0.0001149 20 0.0064140 0.4154771 -0.0003441 0.0003812 0.0001670 21 -0.0047697 0.4397144 -0.0002999 -0.0002776 0.0000236 16 17 18 19 20 16 0.5276350 17 0.0048672 0.5336630 18 -0.0058541 -0.0315754 0.5486623 19 0.0005903 0.0000263 0.0000029 0.5513753 20 -0.0049386 -0.0002345 0.0001163 -0.0330901 0.5568478 21 0.0001552 0.0000267 0.0000025 -0.0232387 -0.0335037 21 21 0.5492270 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.256076 -0.256076 6.192788 -0.192788 2 C 6.309150 -0.309150 6.195490 -0.195490 3 C 5.777064 0.222936 6.184312 -0.184312 4 C 6.308757 -0.308757 6.195473 -0.195473 5 C 6.257799 -0.257799 6.192801 -0.192801 6 C 6.369000 -0.369000 6.191189 -0.191189 7 H 0.866893 0.133107 0.904372 0.095628 8 H 0.863425 0.136575 0.899086 0.100914 9 H 0.866205 0.133795 0.896581 0.103419 10 H 0.870860 0.129140 0.898641 0.101359 11 H 0.879273 0.120727 0.900869 0.099131 12 C 6.553490 -0.553490 6.246290 -0.246290 13 H 0.866014 0.133986 0.896584 0.103416 14 H 0.870556 0.129444 0.898638 0.101362 15 H 0.866974 0.133026 0.904381 0.095619 16 H 0.863447 0.136553 0.899079 0.100921 17 H 0.864914 0.135086 0.898613 0.101387 18 H 0.867106 0.132894 0.904206 0.095794 19 H 0.874974 0.125026 0.901278 0.098722 20 H 0.874021 0.125979 0.898098 0.101902 21 H 0.874003 0.125997 0.901232 0.098768 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.533 0.815 1 3 2.553 -0.085 1 5 2.526 -0.073 1 6 1.531 0.824 1 7 1.096 1.007 1 8 1.098 1.133 1 17 2.157 -0.051 2 3 1.537 0.878 2 8 2.171 -0.073 2 9 1.099 1.059 2 10 1.098 1.014 2 12 2.543 -0.087 3 4 1.537 0.883 3 5 2.553 -0.088 3 11 1.099 0.950 3 12 1.532 0.906 4 5 1.533 0.817 4 12 2.543 -0.090 4 13 1.099 1.062 4 14 1.098 1.018 4 16 2.171 -0.072 5 6 1.531 0.824 5 15 1.096 1.005 5 16 1.098 1.132 5 17 2.157 -0.051 6 8 2.160 -0.064 6 16 2.160 -0.062 6 17 1.099 1.114 6 18 1.096 0.994 12 19 1.095 1.008 12 20 1.094 0.988 12 21 1.095 1.021 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.513 3.513 0.000 2 C 3.467 3.467 0.000 3 C 3.279 3.279 0.000 4 C 3.473 3.473 0.000 5 C 3.514 3.514 0.000 6 C 3.604 3.604 0.000 7 H 0.941 0.941 0.000 8 H 0.956 0.956 0.000 9 H 0.956 0.956 0.000 10 H 0.955 0.955 0.000 11 H 0.952 0.952 0.000 12 C 3.807 3.807 0.000 13 H 0.956 0.956 0.000 14 H 0.955 0.955 0.000 15 H 0.941 0.941 0.000 16 H 0.956 0.956 0.000 17 H 0.953 0.953 0.000 18 H 0.939 0.939 0.000 19 H 0.946 0.946 0.000 20 H 0.944 0.944 0.000 21 H 0.946 0.946 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000015 0.000000 -0.000011 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.054102 -0.000142 0.011129 0.055235 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.08 , TOTAL = 870.9 SECONDS ( 14.5 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 2021.2 SECONDS ( 33.7 MIN) CPU UTILIZATION: STEP = 68.04%, TOTAL = 43.09% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 870.9 SECONDS ( 14.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2021.2 SECONDS ( 33.7 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 43.09% ----------------------------------------------- MP2 PROPERTIES...FOR THE 1ST ORDER WAVEFUNCTION ----------------------------------------------- MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9845 1.9819 1.9811 1.9791 1.9757 1.9749 1.9718 1.9680 1.9675 1.9670 1.9653 1.9652 1.9649 1.9641 1.9629 1.9585 1.9572 1.9537 1.9529 1.9516 1.9515 0.0265 0.0260 0.0254 0.0252 0.0243 0.0226 0.0223 0.0201 0.0193 0.0189 0.0182 0.0181 0.0178 0.0175 0.0174 0.0167 0.0160 0.0152 0.0148 0.0148 0.0137 0.0124 0.0117 0.0115 0.0111 0.0109 0.0106 0.0106 0.0090 0.0088 0.0086 0.0079 0.0078 0.0074 0.0074 0.0072 0.0067 0.0059 0.0058 0.0057 0.0056 0.0053 0.0045 0.0038 0.0035 0.0035 0.0034 0.0034 0.0032 0.0028 0.0028 0.0026 0.0024 0.0023 0.0022 0.0021 0.0021 0.0019 0.0019 0.0019 0.0018 0.0017 0.0017 0.0016 0.0016 0.0015 0.0015 0.0014 0.0014 0.0013 0.0013 0.0013 0.0013 0.0013 0.0012 0.0012 0.0012 0.0012 0.0012 0.0011 0.0011 0.0011 0.0011 0.0010 0.0010 0.0009 0.0008 0.0008 0.0008 0.0008 0.0008 0.0008 0.0008 0.0007 0.0007 0.0007 0.0007 0.0007 0.0006 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0004 0.0004 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0001-0.0001 THERE ARE 55.2993 ELECTRONS IN PRINCIPAL NATURAL ORBITALS. THERE ARE 0.7007 ELECTRONS IN SECONDARY NATURAL ORBITALS. MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ------------------------------ properties for the MP2 density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1027.7267183162 TWO ELECTRON ENERGY = 420.3223156313 NUCLEAR REPULSION ENERGY = 333.0274686765 ------------------ TOTAL ENERGY = -274.3769340084 ELECTRON-ELECTRON POTENTIAL ENERGY = 420.3223156313 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1301.8333237710 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 333.0274686765 ------------------ TOTAL POTENTIAL ENERGY = -548.4835394631 TOTAL KINETIC ENERGY = 274.1066054547 VIRIAL RATIO (V/T) = 2.0009862169 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000046 0.321719 0.843660 0.481860 0.139394 2 0.003162 0.016256 0.154129 0.211060 0.778268 3 1.992332 -0.000070 -0.000002 0.001033 0.000037 4 0.003164 0.016414 0.156908 0.214115 0.909944 5 -0.000046 0.321703 0.845040 0.475520 0.172013 6 0.000008 1.323621 0.000035 0.616075 0.000149 7 0.000000 0.000028 0.000055 0.000031 0.000008 8 0.000001 0.000031 0.000042 0.000028 0.000005 9 -0.000001 0.000007 0.000009 0.000015 0.000034 10 -0.000003 0.000004 0.000009 0.000022 0.000045 11 0.000139 0.000001 0.000000 0.000004 0.000000 12 0.001302 0.000057 -0.000001 0.000079 -0.000004 13 -0.000001 0.000007 0.000009 0.000015 0.000041 14 -0.000003 0.000004 0.000009 0.000022 0.000052 15 0.000000 0.000028 0.000055 0.000030 0.000009 16 0.000001 0.000031 0.000042 0.000027 0.000006 17 0.000000 0.000073 0.000000 0.000025 0.000000 18 0.000000 0.000085 0.000000 0.000037 0.000000 19 -0.000004 0.000000 0.000000 0.000000 0.000000 20 -0.000001 0.000001 0.000000 0.000001 0.000000 21 -0.000004 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.213027 -0.000006 0.145350 0.182062 0.393539 2 0.837185 -0.000006 0.415252 0.065518 0.392413 3 0.004542 0.000934 0.007443 0.347486 0.036528 4 0.699515 -0.000005 0.417693 0.064247 0.391611 5 0.185385 -0.000006 0.146320 0.183476 0.393226 6 0.060085 0.000025 0.305069 0.474473 0.051982 7 0.000011 0.000000 0.015607 0.020190 0.046221 8 0.000009 0.000002 0.028349 0.014600 0.037257 9 0.000045 0.000000 0.026593 0.001179 0.037044 10 0.000047 0.000003 0.020820 0.003536 0.046841 11 0.000005 0.000010 0.037795 0.048802 0.000123 12 0.000041 1.998686 0.283239 0.375482 0.004738 13 0.000038 0.000000 0.026538 0.001186 0.037032 14 0.000039 0.000003 0.020737 0.003551 0.046776 15 0.000010 0.000000 0.015565 0.020117 0.046204 16 0.000008 0.000002 0.028327 0.014591 0.037189 17 0.000003 0.000000 0.019496 0.041246 0.000124 18 0.000003 0.000000 0.012827 0.047518 0.000131 19 0.000000 0.000121 0.006456 0.031079 0.000496 20 0.000001 0.000117 0.014113 0.028602 0.000021 21 0.000000 0.000121 0.006411 0.031059 0.000505 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.044661 0.296744 0.225011 0.148951 0.257806 2 0.197161 0.297963 0.105106 0.196985 0.179410 3 0.113740 0.124618 0.280447 0.225972 0.377427 4 0.197255 0.296606 0.105197 0.197360 0.178402 5 0.044628 0.297361 0.224914 0.149341 0.257164 6 0.172760 0.121919 0.366989 0.180086 0.127292 7 0.000294 0.077049 0.036481 0.010489 0.101691 8 0.000890 0.063183 0.047097 0.086225 0.001580 9 0.037292 0.059557 0.000399 0.093256 0.002204 10 0.023823 0.076648 0.009461 0.038364 0.050128 11 0.001977 0.000342 0.094946 0.079065 0.115012 12 0.724480 0.007114 0.130927 0.171527 0.081033 13 0.037271 0.059628 0.000401 0.093201 0.002230 14 0.023837 0.076631 0.009449 0.038319 0.050201 15 0.000296 0.076995 0.036489 0.010501 0.101783 16 0.000889 0.063156 0.047110 0.086255 0.001581 17 0.020997 0.000286 0.105368 0.089041 -0.000459 18 0.034368 0.000337 0.100079 0.009347 0.043198 19 0.108991 0.001913 0.018300 0.035194 0.008981 20 0.105480 0.000005 0.037544 0.025348 0.054332 21 0.108910 0.001946 0.018285 0.035174 0.009004 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.153987 0.196743 0.136878 0.167231 0.220237 2 0.203260 0.261908 0.197342 0.085360 0.082388 3 0.096073 0.138528 0.249357 0.121273 0.092284 4 0.202962 0.260540 0.198870 0.085478 0.081542 5 0.153445 0.197613 0.136770 0.166333 0.220328 6 0.340685 0.031461 0.285323 0.207827 0.183375 7 0.057203 0.016078 0.019347 0.082968 0.022844 8 0.022364 0.092554 0.027624 -0.001079 0.053859 9 0.009732 0.118559 0.082391 0.013550 0.007107 10 0.124973 0.020983 0.017307 0.044877 0.012739 11 0.055390 0.000307 0.031601 0.006705 0.000318 12 0.075865 0.246687 0.221697 0.469340 0.515416 13 0.009650 0.118669 0.082329 0.013584 0.007037 14 0.124775 0.020991 0.017330 0.044811 0.012761 15 0.057124 0.016176 0.019381 0.083087 0.022794 16 0.022203 0.092652 0.027625 -0.001071 0.053955 17 0.020483 0.000170 0.154143 0.002455 0.000833 18 0.208080 0.000077 0.014270 0.038183 0.000682 19 0.014832 0.084011 0.038860 0.049275 0.204111 20 0.032192 0.001167 0.002703 0.270539 0.001516 21 0.014721 0.084127 0.038851 0.049273 0.203873 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.346730 0.052581 0.331334 0.150221 0.199852 2 0.329981 0.062345 0.279072 0.088661 0.250840 3 0.016819 0.289792 0.119773 0.270643 0.063794 4 0.330825 0.060289 0.278828 0.088520 0.251923 5 0.346935 0.052799 0.331220 0.150663 0.199635 6 0.012701 0.351632 0.147230 0.359785 0.132774 7 0.153370 0.011985 0.012802 0.004953 0.000250 8 0.001623 0.019783 0.053159 0.067319 0.124244 9 0.001793 -0.000011 0.022847 0.035305 0.177860 10 0.150468 0.031462 0.001893 0.001356 0.025341 11 0.000022 0.157895 0.000639 0.001935 0.000167 12 0.001169 0.283614 0.166633 0.323578 0.125134 13 0.001797 0.000025 0.022894 0.035124 0.177974 14 0.150547 0.031546 0.001875 0.001369 0.025338 15 0.153363 0.011992 0.012765 0.004953 0.000240 16 0.001648 0.019861 0.053065 0.067551 0.124087 17 0.000087 0.078881 0.000512 0.220763 0.000589 18 0.000024 0.201445 0.000748 0.000361 0.000556 19 0.000046 0.033598 0.081102 0.059519 0.059363 20 0.000019 0.215027 0.000632 0.007986 0.000698 21 0.000033 0.033459 0.080977 0.059435 0.059340 26 27 28 2.000000 2.000000 2.000000 1 0.164415 0.242188 0.199946 2 0.130787 0.239143 0.248200 3 0.226307 0.260725 0.319229 4 0.130676 0.238170 0.251707 5 0.163969 0.242388 0.199661 6 0.120131 0.175680 0.219829 7 0.026130 0.031342 0.119468 8 0.115952 0.005301 0.001424 9 0.134626 0.002546 0.002265 10 0.026050 0.026598 0.117069 11 0.022971 0.221561 0.001540 12 0.279289 0.036100 0.030269 13 0.134603 0.002560 0.002169 14 0.026043 0.027615 0.115930 15 0.026123 0.030221 0.120674 16 0.115932 0.005335 0.001388 17 0.102732 0.006094 0.000973 18 -0.000899 0.154531 0.001119 19 0.007740 0.007500 0.023488 20 0.038688 0.037140 0.000151 21 0.007735 0.007261 0.023504 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.10320 1.04648 2 C 1 S 0.88976 0.91072 3 C 1 X 0.20578 0.20204 4 C 1 Y 0.20411 0.20093 5 C 1 Z 0.20205 0.19947 6 C 1 S 0.72493 0.38223 7 C 1 X 0.51166 0.47536 8 C 1 Y 0.50880 0.47372 9 C 1 Z 0.50864 0.47527 10 C 1 S 0.47871 0.20666 11 C 1 X 0.29660 0.31703 12 C 1 Y 0.28356 0.29433 13 C 1 Z 0.25475 0.28710 14 C 1 S 0.06070 0.06094 15 C 1 X -0.02012 0.04615 16 C 1 Y -0.00418 0.05671 17 C 1 Z -0.01507 0.05651 18 C 1 XX 0.01281 0.14888 19 C 1 YY 0.01231 0.14918 20 C 1 ZZ 0.00834 0.14366 21 C 1 XY 0.00918 0.01368 22 C 1 XZ 0.01708 0.02810 23 C 1 YZ 0.02162 0.03800 24 C 2 S 1.10322 1.04654 25 C 2 S 0.88972 0.91072 26 C 2 X 0.20436 0.20072 27 C 2 Y 0.20337 0.20032 28 C 2 Z 0.20316 0.20064 29 C 2 S 0.72598 0.38453 30 C 2 X 0.50874 0.47314 31 C 2 Y 0.50604 0.47339 32 C 2 Z 0.51018 0.47648 33 C 2 S 0.47993 0.20543 34 C 2 X 0.30138 0.31564 35 C 2 Y 0.27912 0.29355 36 C 2 Z 0.24870 0.28355 37 C 2 S 0.10706 0.06053 38 C 2 X -0.01538 0.05019 39 C 2 Y 0.02042 0.05729 40 C 2 Z -0.00122 0.05927 41 C 2 XX 0.01204 0.14864 42 C 2 YY 0.01188 0.14908 43 C 2 ZZ 0.00843 0.14470 44 C 2 XY 0.00870 0.01329 45 C 2 XZ 0.01759 0.02947 46 C 2 YZ 0.02199 0.03893 47 C 3 S 1.10325 1.04652 48 C 3 S 0.88978 0.91062 49 C 3 X 0.20235 0.19998 50 C 3 Y 0.19954 0.19879 51 C 3 Z 0.20176 0.20001 52 C 3 S 0.72217 0.38610 53 C 3 X 0.50713 0.47539 54 C 3 Y 0.50749 0.48099 55 C 3 Z 0.50631 0.47722 56 C 3 S 0.49595 0.19820 57 C 3 X 0.30943 0.29592 58 C 3 Y 0.22594 0.26705 59 C 3 Z 0.27071 0.27990 60 C 3 S -0.34255 0.06174 61 C 3 X -0.01264 0.05247 62 C 3 Y -0.04932 0.06176 63 C 3 Z -0.01193 0.06281 64 C 3 XX 0.01135 0.14670 65 C 3 YY 0.01488 0.15287 66 C 3 ZZ 0.00863 0.14375 67 C 3 XY 0.01324 0.02167 68 C 3 XZ 0.02515 0.04361 69 C 3 YZ 0.02185 0.03685 70 C 4 S 1.10322 1.04654 71 C 4 S 0.88972 0.91072 72 C 4 X 0.20436 0.20072 73 C 4 Y 0.20336 0.20032 74 C 4 Z 0.20316 0.20064 75 C 4 S 0.72605 0.38454 76 C 4 X 0.50873 0.47314 77 C 4 Y 0.50606 0.47337 78 C 4 Z 0.51019 0.47647 79 C 4 S 0.47943 0.20543 80 C 4 X 0.30142 0.31564 81 C 4 Y 0.27839 0.29357 82 C 4 Z 0.24808 0.28355 83 C 4 S 0.11196 0.06056 84 C 4 X -0.01560 0.05019 85 C 4 Y 0.01785 0.05727 86 C 4 Z -0.00210 0.05927 87 C 4 XX 0.01205 0.14864 88 C 4 YY 0.01189 0.14908 89 C 4 ZZ 0.00846 0.14469 90 C 4 XY 0.00869 0.01328 91 C 4 XZ 0.01759 0.02947 92 C 4 YZ 0.02198 0.03893 93 C 5 S 1.10320 1.04648 94 C 5 S 0.88976 0.91072 95 C 5 X 0.20578 0.20204 96 C 5 Y 0.20412 0.20093 97 C 5 Z 0.20205 0.19947 98 C 5 S 0.72491 0.38222 99 C 5 X 0.51167 0.47536 100 C 5 Y 0.50880 0.47373 101 C 5 Z 0.50862 0.47527 102 C 5 S 0.47879 0.20666 103 C 5 X 0.29660 0.31704 104 C 5 Y 0.28354 0.29432 105 C 5 Z 0.25486 0.28711 106 C 5 S 0.06178 0.06094 107 C 5 X -0.01983 0.04615 108 C 5 Y -0.00353 0.05671 109 C 5 Z -0.01458 0.05651 110 C 5 XX 0.01280 0.14888 111 C 5 YY 0.01231 0.14918 112 C 5 ZZ 0.00833 0.14365 113 C 5 XY 0.00918 0.01368 114 C 5 XZ 0.01708 0.02810 115 C 5 YZ 0.02163 0.03799 116 C 6 S 1.10321 1.04650 117 C 6 S 0.88975 0.91074 118 C 6 X 0.20847 0.20390 119 C 6 Y 0.19934 0.19776 120 C 6 Z 0.20347 0.20030 121 C 6 S 0.72596 0.38339 122 C 6 X 0.51522 0.47221 123 C 6 Y 0.50800 0.47767 124 C 6 Z 0.50596 0.47306 125 C 6 S 0.48041 0.20733 126 C 6 X 0.34322 0.33638 127 C 6 Y 0.20263 0.26624 128 C 6 Z 0.28154 0.29490 129 C 6 S 0.16172 0.06126 130 C 6 X 0.01595 0.04875 131 C 6 Y -0.03027 0.05255 132 C 6 Z 0.00204 0.05447 133 C 6 XX 0.00893 0.14194 134 C 6 YY 0.01488 0.15483 135 C 6 ZZ 0.00816 0.14333 136 C 6 XY 0.01048 0.01659 137 C 6 XZ 0.02040 0.03559 138 C 6 YZ 0.01894 0.03158 139 H 7 S 0.26436 0.26657 140 H 7 S 0.49437 0.41786 141 H 7 S 0.06347 0.14562 142 H 7 X 0.00591 0.01594 143 H 7 Y 0.01154 0.02699 144 H 7 Z 0.00844 0.02112 145 H 8 S 0.26450 0.26812 146 H 8 S 0.49470 0.41396 147 H 8 S 0.06229 0.14190 148 H 8 X 0.01354 0.03088 149 H 8 Y 0.00543 0.01575 150 H 8 Z 0.00662 0.01804 151 H 9 S 0.26395 0.26724 152 H 9 S 0.49312 0.41366 153 H 9 S 0.06654 0.14077 154 H 9 X 0.01330 0.03050 155 H 9 Y 0.00536 0.01562 156 H 9 Z 0.00660 0.01791 157 H 10 S 0.26421 0.26604 158 H 10 S 0.49287 0.41513 159 H 10 S 0.07087 0.14342 160 H 10 X 0.00576 0.01564 161 H 10 Y 0.01150 0.02715 162 H 10 Z 0.00839 0.02109 163 H 11 S 0.26599 0.26913 164 H 11 S 0.49197 0.41730 165 H 11 S 0.07712 0.13840 166 H 11 X 0.01035 0.02517 167 H 11 Y 0.00533 0.01711 168 H 11 Z 0.00932 0.02345 169 C 12 S 1.10316 1.04642 170 C 12 S 0.88972 0.91074 171 C 12 X 0.20402 0.20002 172 C 12 Y 0.20900 0.20343 173 C 12 Z 0.20614 0.20129 174 C 12 S 0.72425 0.38002 175 C 12 X 0.50764 0.47513 176 C 12 Y 0.51456 0.47143 177 C 12 Z 0.50843 0.47054 178 C 12 S 0.48180 0.21866 179 C 12 X 0.25948 0.30313 180 C 12 Y 0.34171 0.34259 181 C 12 Z 0.29327 0.32034 182 C 12 S 0.24698 0.05868 183 C 12 X 0.00594 0.04614 184 C 12 Y 0.02796 0.06122 185 C 12 Z 0.01268 0.05965 186 C 12 XX 0.01014 0.14936 187 C 12 YY 0.00603 0.14130 188 C 12 ZZ 0.00133 0.13590 189 C 12 XY 0.00743 0.01129 190 C 12 XZ 0.01787 0.03048 191 C 12 YZ 0.01958 0.03384 192 H 13 S 0.26395 0.26724 193 H 13 S 0.49314 0.41365 194 H 13 S 0.06632 0.14077 195 H 13 X 0.01330 0.03050 196 H 13 Y 0.00536 0.01562 197 H 13 Z 0.00660 0.01792 198 H 14 S 0.26420 0.26604 199 H 14 S 0.49287 0.41512 200 H 14 S 0.07047 0.14343 201 H 14 X 0.00576 0.01564 202 H 14 Y 0.01150 0.02715 203 H 14 Z 0.00839 0.02109 204 H 15 S 0.26437 0.26657 205 H 15 S 0.49429 0.41788 206 H 15 S 0.06358 0.14562 207 H 15 X 0.00591 0.01594 208 H 15 Y 0.01154 0.02699 209 H 15 Z 0.00844 0.02112 210 H 16 S 0.26450 0.26812 211 H 16 S 0.49468 0.41396 212 H 16 S 0.06230 0.14190 213 H 16 X 0.01354 0.03088 214 H 16 Y 0.00543 0.01575 215 H 16 Z 0.00662 0.01804 216 H 17 S 0.26380 0.26719 217 H 17 S 0.49630 0.41421 218 H 17 S 0.06259 0.14283 219 H 17 X 0.01329 0.02963 220 H 17 Y 0.00547 0.01611 221 H 17 Z 0.00650 0.01795 222 H 18 S 0.26448 0.26650 223 H 18 S 0.49530 0.41790 224 H 18 S 0.06279 0.14605 225 H 18 X 0.00954 0.02201 226 H 18 Y 0.00552 0.01642 227 H 18 Z 0.01079 0.02528 228 H 19 S 0.26271 0.26405 229 H 19 S 0.49654 0.41472 230 H 19 S 0.06953 0.14989 231 H 19 X 0.00583 0.01566 232 H 19 Y 0.01179 0.02607 233 H 19 Z 0.00881 0.02072 234 H 20 S 0.26372 0.26492 235 H 20 S 0.49757 0.41234 236 H 20 S 0.06984 0.14781 237 H 20 X 0.01155 0.02667 238 H 20 Y 0.00603 0.01538 239 H 20 Z 0.00937 0.02205 240 H 21 S 0.26269 0.26406 241 H 21 S 0.49663 0.41467 242 H 21 S 0.06833 0.14988 243 H 21 X 0.00583 0.01566 244 H 21 Y 0.01179 0.02607 245 H 21 Z 0.00880 0.02072 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.2104845 2 -0.2781488 6.6755524 3 -0.0380506 -0.4609927 7.1842889 4 0.1725192 -0.1522192 -0.4916889 6.6774245 5 -0.1951446 0.1803677 -0.0441558 -0.2730687 6.2086303 6 -0.1953183 -0.2185215 0.0918653 -0.2173775 -0.1940335 7 0.3792871 -0.0415991 0.0123342 -0.0042364 0.0175903 8 0.4794106 -0.0698971 -0.0122469 0.0036105 -0.0153899 9 -0.0333957 0.4035257 -0.0482571 -0.0118088 0.0025122 10 -0.0502418 0.3799659 -0.0453330 0.0206369 -0.0103501 11 0.0037169 -0.0108903 0.3095077 -0.0133632 0.0033111 12 -0.0874656 -0.0568337 -0.3826517 -0.0332962 -0.0911222 13 0.0027011 -0.0093423 -0.0550632 0.4085678 -0.0325511 14 -0.0089747 0.0244634 -0.0632725 0.3916991 -0.0465820 15 0.0154976 -0.0066724 0.0207643 -0.0476529 0.3736581 16 -0.0156048 0.0041020 -0.0152794 -0.0683974 0.4787087 17 -0.0458562 -0.0262080 0.0086759 -0.0264341 -0.0459684 18 -0.0430280 0.0301995 -0.0165537 0.0305705 -0.0416937 19 -0.0030388 0.0330866 -0.0615483 -0.0171426 0.0094877 20 -0.0029740 -0.0229283 0.0021472 -0.0251548 -0.0030411 21 0.0088535 -0.0216001 -0.0740064 0.0317625 -0.0032955 6 7 8 9 10 6 6.2872957 7 -0.0326541 0.5685368 8 -0.0531189 -0.0334654 0.5546864 9 -0.0012745 -0.0071300 0.0062694 0.5593586 10 0.0196699 -0.0033503 -0.0056922 -0.0274708 0.5670107 11 0.0000563 -0.0001861 -0.0001591 -0.0075482 -0.0036865 12 0.1345706 0.0037670 -0.0045522 0.0119227 0.0095495 13 -0.0017578 -0.0001219 -0.0000457 0.0011541 -0.0000663 14 0.0154866 0.0001308 -0.0000550 -0.0000734 -0.0003365 15 -0.0248447 -0.0003084 -0.0002215 -0.0001143 0.0001322 16 -0.0515642 -0.0002261 0.0013000 -0.0000457 -0.0000510 17 0.4609318 -0.0069299 0.0060719 0.0018922 -0.0001252 18 0.3728201 -0.0033341 -0.0061800 -0.0002457 -0.0003108 19 -0.0063034 0.0000338 0.0000845 -0.0003843 -0.0001374 20 0.0179852 0.0000560 -0.0040128 -0.0003639 -0.0002551 21 -0.0055063 -0.0001110 0.0006872 0.0003571 0.0040324 11 12 13 14 15 11 0.5980398 12 -0.0048458 5.8744183 13 -0.0074012 0.0108938 0.5589780 14 -0.0033226 0.0108085 -0.0277285 0.5668085 15 -0.0002098 0.0033328 -0.0070563 -0.0033955 0.5691607 16 -0.0001450 -0.0044355 0.0062657 -0.0057125 -0.0333885 17 -0.0002934 -0.0027131 0.0018819 -0.0001010 -0.0070532 18 0.0001402 0.0004073 -0.0002575 -0.0003080 -0.0034364 19 -0.0053128 0.3993758 0.0003354 0.0038792 -0.0001262 20 0.0076807 0.3889785 -0.0003398 -0.0001534 0.0000336 21 -0.0050130 0.4190256 -0.0003676 -0.0000758 0.0000318 16 17 18 19 20 16 0.5549171 17 0.0060527 0.5565545 18 -0.0062445 -0.0322593 0.5680012 19 0.0006580 0.0000274 0.0000035 0.5585615 20 -0.0039414 -0.0002261 0.0001314 -0.0326186 0.5702396 21 0.0001053 0.0000277 0.0000030 -0.0237224 -0.0331556 21 21 0.5560443 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.275229 -0.275229 6.213142 -0.213142 2 C 6.355410 -0.355410 6.216036 -0.216036 3 C 5.820483 0.179517 6.200922 -0.200922 4 C 6.354950 -0.354950 6.216020 -0.216020 5 C 6.277869 -0.277869 6.213159 -0.213159 6 C 6.398407 -0.398407 6.211277 -0.211277 7 H 0.848083 0.151917 0.894114 0.105886 8 H 0.847084 0.152916 0.888660 0.111340 9 H 0.848880 0.151120 0.885687 0.114313 10 H 0.853591 0.146409 0.888471 0.111529 11 H 0.860076 0.139924 0.890570 0.109430 12 C 6.599134 -0.599134 6.271597 -0.271597 13 H 0.848679 0.151321 0.885691 0.114309 14 H 0.853185 0.146815 0.888467 0.111533 15 H 0.848131 0.151869 0.894125 0.105875 16 H 0.847073 0.152927 0.888652 0.111348 17 H 0.847948 0.152052 0.887908 0.112092 18 H 0.848425 0.151575 0.894153 0.105847 19 H 0.855199 0.144801 0.891112 0.108888 20 H 0.858087 0.141913 0.889171 0.110829 21 H 0.854077 0.145923 0.891064 0.108936 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.533 0.783 1 3 2.553 -0.074 1 5 2.526 -0.062 1 6 1.531 0.785 1 7 1.096 0.951 1 8 1.098 1.040 2 3 1.537 0.822 2 8 2.171 -0.059 2 9 1.099 0.989 2 10 1.098 0.959 2 12 2.543 -0.060 3 4 1.537 0.828 3 5 2.553 -0.078 3 11 1.099 0.884 3 12 1.532 0.839 4 5 1.533 0.786 4 12 2.543 -0.063 4 13 1.099 0.993 4 14 1.098 0.964 4 16 2.171 -0.058 5 6 1.531 0.785 5 15 1.096 0.948 5 16 1.098 1.039 6 8 2.160 -0.051 6 17 1.099 1.031 6 18 1.096 0.945 12 19 1.095 0.961 12 20 1.094 0.942 12 21 1.095 0.975 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.614 3.319 0.295 2 C 3.630 3.339 0.291 3 C 3.343 3.041 0.303 4 C 3.638 3.346 0.291 5 C 3.615 3.320 0.295 6 C 3.728 3.434 0.294 7 H 0.947 0.895 0.051 8 H 0.961 0.909 0.051 9 H 0.961 0.909 0.052 10 H 0.959 0.907 0.052 11 H 0.956 0.902 0.053 12 C 3.928 3.648 0.279 13 H 0.961 0.909 0.052 14 H 0.958 0.906 0.052 15 H 0.946 0.895 0.051 16 H 0.960 0.909 0.051 17 H 0.958 0.906 0.051 18 H 0.945 0.894 0.051 19 H 0.954 0.903 0.050 20 H 0.953 0.903 0.050 21 H 0.954 0.904 0.050 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000015 0.000000 -0.000011 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.047952 -0.000171 0.008842 0.048761 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.11 , TOTAL = 871.0 SECONDS ( 14.5 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 2021.3 SECONDS ( 33.7 MIN) CPU UTILIZATION: STEP = 95.37%, TOTAL = 43.09% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 871.0 SECONDS ( 14.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2021.3 SECONDS ( 33.7 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 43.09% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -274.3769340084 -8.061058829E-05 2.121840638E-05-7.088854238E-05 6.701078005E-05 2.826802819E-05 5.552732135E-05-9.947737569E-05 2.043361852E-06-4.527930570E-05 7.024778597E-05 -2.220927003E-05 6.128478785E-05-8.304544967E-05-2.838971126E-05-5.862533997E-05 1.341108675E-04 8.873756870E-06 2.483821367E-05 5.327095559E-05 1.593622471E-05 1.232742440E-05-6.737325977E-06-3.215956169E-05 2.668595763E-05 2.684489731E-06 -2.816661966E-05-1.969372221E-05-5.650156192E-05 1.224139606E-05-6.948952915E-06 1.084708100E-05-4.573444001E-06 1.304368031E-05 1.707538010E-04-8.471257350E-06 3.809514603E-05 3.945835145E-06 3.050491620E-05-2.293663307E-05-5.183657136E-05 -1.030231981E-05-5.322081519E-06 5.471935058E-05-1.649852530E-05 9.231787100E-06 -7.684336013E-06 3.037125462E-05 2.761856563E-05-2.284029382E-05 7.343682631E-07 4.864600056E-05-6.326981796E-05-2.048985124E-06-5.135848779E-05-3.205180190E-05 3.523883956E-06-9.047727323E-06-3.255586552E-05 3.823119057E-07-1.931814533E-05 -3.097995855E-05-1.278214233E-06-7.879945582E-06 4.795230332E-02-1.709787343E-04 8.842246352E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 871.0 SECONDS ( 14.5 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 2021.3 SECONDS ( 33.7 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 43.09% ********************************************************* THE HESSIAN WILL NOW BE COMPUTED AT THE STATIONARY POINT. ********************************************************* --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=NUMERIC NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= F DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 0 NUMBER OF AUTOGENERATED H-BONDS 0 NUMBER OF BONDS 21 NUMBER OF ANGLES KEPT 42 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 42 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 21 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 0 TOTAL NUMBER OF PRIMITIVES 126 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 1 6 3 1 1 7 4 1 1 8 5 1 2 3 6 1 2 9 7 1 2 10 8 1 3 4 9 1 3 11 10 1 3 12 11 1 4 5 12 1 4 13 13 1 4 14 14 1 5 6 15 1 5 15 16 1 5 16 17 1 6 17 18 1 6 18 19 1 12 19 20 1 12 20 21 1 12 21 22 2 1 2 3 23 2 1 2 9 24 2 1 2 10 25 2 1 6 5 26 2 1 6 17 27 2 1 6 18 28 2 2 1 6 29 2 2 1 7 30 2 2 1 8 31 2 2 3 4 32 2 2 3 11 33 2 2 3 12 34 2 3 2 9 35 2 3 2 10 36 2 3 4 5 37 2 3 4 13 38 2 3 4 14 39 2 3 12 19 40 2 3 12 20 41 2 3 12 21 42 2 4 3 11 43 2 4 3 12 44 2 4 5 6 45 2 4 5 15 46 2 4 5 16 47 2 5 4 13 48 2 5 4 14 49 2 5 6 17 50 2 5 6 18 51 2 6 1 7 52 2 6 1 8 53 2 6 5 15 54 2 6 5 16 55 2 7 1 8 56 2 9 2 10 57 2 11 3 12 58 2 13 4 14 59 2 15 5 16 60 2 17 6 18 61 2 19 12 20 62 2 19 12 21 63 2 20 12 21 64 3 1 2 3 4 65 3 1 2 3 12 66 3 1 6 5 4 67 3 1 6 5 16 68 3 2 1 6 5 69 3 2 1 6 17 70 3 2 3 4 5 71 3 2 3 4 13 72 3 2 3 12 20 73 3 2 3 12 21 74 3 3 2 1 6 75 3 3 2 1 8 76 3 3 4 5 6 77 3 3 4 5 16 78 3 4 3 2 9 79 3 4 3 12 19 80 3 4 3 12 20 81 3 4 5 6 17 82 3 5 4 3 12 83 3 5 6 1 8 84 3 6 1 2 9 85 3 6 5 4 13 86 3 7 1 2 9 87 3 7 1 2 10 88 3 7 1 6 17 89 3 7 1 6 18 90 3 8 1 2 10 91 3 8 1 6 18 92 3 9 2 3 11 93 3 10 2 3 11 94 3 10 2 3 12 95 3 11 3 4 13 96 3 11 3 4 14 97 3 11 3 12 19 98 3 11 3 12 21 99 3 12 3 4 14 100 3 13 4 5 15 101 3 14 4 5 15 102 3 14 4 5 16 103 3 15 5 6 17 104 3 15 5 6 18 105 3 16 5 6 18 106 4 1 2 3 11 107 4 1 6 5 15 108 4 2 1 6 18 109 4 2 3 4 14 110 4 2 3 12 19 111 4 3 2 1 7 112 4 3 4 5 15 113 4 4 3 2 10 114 4 4 3 12 21 115 4 4 5 6 18 116 4 5 4 3 11 117 4 5 6 1 7 118 4 6 1 2 10 119 4 6 5 4 14 120 4 8 1 2 9 121 4 8 1 6 17 122 4 9 2 3 12 123 4 11 3 12 20 124 4 12 3 4 13 125 4 13 4 5 16 126 4 16 5 6 17 INDEP./SYM. INTERNAL COORDINATES -------------------------------- CRD 1= 0.1395 ( 5) -0.1633 ( 8) -0.1483 ( 32) 0.4141 ( 33) 0.1233 ( 35) -0.1783 ( 39) 0.1912 ( 41) 0.1355 ( 42) -0.4637 ( 43) 0.2135 ( 65) 0.1508 ( 74) 0.1382 ( 76) 0.1465 ( 82) 0.1856 ( 94) 0.1474 ( 99) 0.1809 ( 122) 0.1225 ( 123) 0.1713 ( 124) CRD 2= 0.1200 ( 5) 0.1779 ( 10) 0.2355 ( 22) -0.1714 ( 23) -0.1279 ( 28) -0.2869 ( 31) 0.2556 ( 33) 0.2329 ( 36) -0.1105 ( 38) 0.2306 ( 40) 0.1504 ( 43) -0.1363 ( 44) -0.1744 ( 47) -0.2289 ( 57) -0.2365 ( 65) 0.2806 ( 82) -0.1174 ( 94) 0.1579 ( 99) -0.1016 ( 106) 0.1055 ( 116) 0.1040 ( 119) -0.1349 ( 122) 0.1619 ( 124) CRD 3= 0.2186 ( 5) 0.2192 ( 8) 0.5592 ( 10) 0.1324 ( 28) -0.1728 ( 30) -0.1071 ( 31) 0.1880 ( 39) 0.1873 ( 41) 0.1327 ( 44) -0.1737 ( 46) -0.1335 ( 51) -0.1330 ( 53) -0.1431 ( 61) -0.1723 ( 62) -0.1430 ( 63) 0.1400 ( 64) 0.1281 ( 66) -0.1282 ( 68) -0.1073 ( 69) -0.1399 ( 70) 0.1069 ( 81) CRD 4= -0.2601 ( 1) -0.2589 ( 11) -0.1231 ( 18) -0.1238 ( 24) 0.3926 ( 25) -0.1546 ( 26) -0.1149 ( 27) -0.2602 ( 28) -0.1121 ( 34) 0.1321 ( 35) -0.1115 ( 37) 0.1329 ( 38) -0.2593 ( 44) -0.1231 ( 48) -0.1546 ( 49) -0.1139 ( 50) 0.1264 ( 51) 0.1331 ( 52) 0.1266 ( 53) 0.1321 ( 54) 0.1323 ( 60) 0.1279 ( 64) -0.1269 ( 70) -0.1312 ( 71) 0.1018 ( 74) 0.1424 ( 75) -0.1027 ( 76) -0.1424 ( 77) 0.1329 ( 78) CRD 5= -0.1409 ( 1) -0.2943 ( 2) 0.1251 ( 5) -0.1184 ( 7) -0.1254 ( 8) 0.1431 ( 11) 0.1187 ( 13) 0.2948 ( 14) 0.2688 ( 22) -0.1917 ( 24) -0.1857 ( 27) -0.1727 ( 28) 0.1136 ( 29) -0.2692 ( 36) 0.1296 ( 39) -0.1301 ( 41) 0.1743 ( 44) -0.1135 ( 45) 0.1921 ( 48) 0.1865 ( 50) 0.1262 ( 64) -0.1241 ( 66) -0.1246 ( 68) -0.1097 ( 69) 0.1265 ( 70) -0.1091 ( 81) 0.1099 ( 106) 0.1094 ( 116) CRD 6= -0.3624 ( 1) -0.3472 ( 5) 0.3520 ( 8) 0.3601 ( 11) -0.1057 ( 27) 0.1856 ( 28) -0.1887 ( 29) -0.1306 ( 32) 0.1306 ( 42) -0.1853 ( 44) 0.1861 ( 45) 0.1053 ( 50) 0.1089 ( 72) 0.1224 ( 73) 0.1228 ( 79) 0.1091 ( 80) 0.1136 ( 110) 0.1135 ( 114) CRD 7= 0.1029 ( 1) 0.3445 ( 2) 0.1104 ( 3) 0.4252 ( 5) 0.1552 ( 7) 0.4196 ( 8) 0.1549 ( 13) 0.3442 ( 14) 0.1086 ( 15) 0.1469 ( 31) 0.1062 ( 34) 0.1048 ( 37) 0.1121 ( 51) 0.1112 ( 53) 0.1388 ( 84) -0.1355 ( 85) -0.1010 ( 125) CRD 8= 0.3640 ( 1) 0.1038 ( 2) -0.2024 ( 10) 0.3705 ( 11) 0.1037 ( 14) 0.1131 ( 18) -0.1028 ( 20) 0.1048 ( 22) 0.1009 ( 29) -0.1706 ( 34) 0.1053 ( 36) -0.1731 ( 37) 0.1410 ( 39) -0.4518 ( 40) 0.1430 ( 41) 0.1040 ( 45) 0.1313 ( 61) 0.1302 ( 63) 0.1109 ( 66) 0.1105 ( 67) -0.1085 ( 68) -0.1080 ( 83) CRD 9= -0.3807 ( 2) 0.2533 ( 5) 0.2532 ( 8) -0.2807 ( 10) -0.3802 ( 14) -0.1217 ( 18) 0.1555 ( 25) 0.1792 ( 35) 0.1791 ( 38) -0.1434 ( 51) -0.1431 ( 53) -0.1112 ( 57) 0.1193 ( 111) -0.1203 ( 112) CRD 10= 0.1351 ( 2) -0.1996 ( 10) 0.1406 ( 14) 0.1014 ( 20) 0.1785 ( 23) -0.1480 ( 30) -0.1211 ( 34) -0.1294 ( 37) -0.3189 ( 39) 0.4417 ( 40) -0.3032 ( 41) -0.1462 ( 46) 0.1861 ( 47) 0.2473 ( 62) 0.1109 ( 64) 0.1463 ( 66) -0.1404 ( 68) -0.1052 ( 69) -0.1083 ( 70) 0.1057 ( 81) CRD 11= -0.1508 ( 1) 0.1424 ( 11) -0.2539 ( 26) -0.1054 ( 30) 0.1020 ( 34) -0.3175 ( 39) 0.3311 ( 41) 0.1123 ( 46) 0.2559 ( 49) 0.1599 ( 52) -0.1653 ( 54) 0.1288 ( 61) -0.1300 ( 63) 0.1043 ( 65) 0.1072 ( 66) 0.1316 ( 67) 0.1147 ( 68) -0.2024 ( 74) -0.2016 ( 76) 0.1068 ( 82) 0.1350 ( 83) -0.1014 ( 84) -0.1037 ( 85) -0.1286 ( 118) -0.1293 ( 119) CRD 12= 0.2296 ( 1) -0.2146 ( 5) 0.2149 ( 8) -0.2279 ( 11) -0.1362 ( 19) 0.1363 ( 21) -0.1038 ( 28) 0.1206 ( 29) -0.1248 ( 34) -0.1288 ( 35) 0.1240 ( 37) 0.1292 ( 38) -0.3959 ( 39) 0.3941 ( 41) 0.1035 ( 44) -0.1192 ( 45) 0.1802 ( 61) -0.1790 ( 63) -0.1052 ( 67) -0.1012 ( 68) -0.1054 ( 83) CRD 13= -0.3902 ( 2) 0.3903 ( 14) -0.1009 ( 22) 0.1099 ( 24) -0.1390 ( 26) -0.1788 ( 27) 0.1421 ( 28) 0.1125 ( 30) 0.1028 ( 36) -0.1412 ( 44) -0.1161 ( 46) -0.1123 ( 48) 0.1396 ( 49) 0.1800 ( 50) -0.1316 ( 51) -0.1911 ( 52) 0.1313 ( 53) 0.1946 ( 54) 0.1416 ( 89) 0.1424 ( 104) 0.1403 ( 108) 0.1402 ( 115) -0.1417 ( 121) -0.1432 ( 126) CRD 14= 0.3033 ( 1) -0.1221 ( 2) 0.1032 ( 6) 0.2214 ( 10) 0.2925 ( 11) 0.1021 ( 12) -0.1115 ( 14) 0.1556 ( 24) 0.1455 ( 25) 0.2077 ( 30) 0.1237 ( 31) 0.2508 ( 40) 0.2124 ( 46) 0.1536 ( 48) -0.1474 ( 52) -0.1511 ( 54) 0.1305 ( 57) -0.1243 ( 61) -0.1194 ( 63) 0.1254 ( 94) -0.1238 ( 99) -0.1049 ( 107) -0.1152 ( 109) 0.1141 ( 113) 0.1100 ( 117) CRD 15= -0.1391 ( 1) 0.1787 ( 5) -0.1868 ( 8) 0.1506 ( 11) -0.1988 ( 23) 0.1705 ( 26) -0.1596 ( 29) 0.1127 ( 30) 0.1643 ( 32) 0.1792 ( 34) -0.1787 ( 37) -0.2238 ( 39) 0.2297 ( 41) -0.1696 ( 42) 0.1602 ( 45) 0.2068 ( 47) -0.1716 ( 49) 0.1535 ( 51) -0.1115 ( 52) -0.1496 ( 53) 0.1037 ( 54) 0.1112 ( 69) 0.1391 ( 71) -0.1079 ( 72) -0.1416 ( 73) 0.1344 ( 78) -0.1467 ( 79) -0.1123 ( 80) 0.1062 ( 81) 0.1280 ( 84) 0.1228 ( 85) -0.1306 ( 110) -0.1340 ( 114) CRD 16= -0.1972 ( 6) 0.1956 ( 12) -0.1730 ( 24) -0.1095 ( 30) 0.1177 ( 32) -0.1904 ( 34) 0.2350 ( 35) 0.1899 ( 37) -0.2344 ( 38) -0.1168 ( 42) 0.1082 ( 46) 0.1720 ( 48) -0.1549 ( 51) 0.1280 ( 52) 0.1537 ( 53) -0.1280 ( 54) -0.1646 ( 72) -0.1673 ( 73) 0.1690 ( 75) 0.1692 ( 77) -0.1658 ( 79) -0.1631 ( 80) -0.1191 ( 84) -0.1174 ( 85) -0.1370 ( 93) -0.1033 ( 94) -0.1369 ( 96) -0.1051 ( 99) -0.1541 ( 110) 0.1636 ( 111) 0.1628 ( 112) -0.1528 ( 114) -0.1260 ( 118) -0.1252 ( 119) CRD 17= -0.1271 ( 3) 0.1029 ( 4) 0.1554 ( 6) -0.1060 ( 7) 0.2509 ( 9) 0.1556 ( 12) -0.1058 ( 13) -0.1268 ( 15) 0.1032 ( 16) -0.2368 ( 17) 0.2397 ( 18) -0.1587 ( 24) -0.2394 ( 29) 0.1524 ( 30) 0.1062 ( 35) 0.1069 ( 38) 0.1025 ( 40) -0.2397 ( 45) 0.1525 ( 46) -0.1595 ( 48) 0.1461 ( 51) 0.1464 ( 53) 0.1505 ( 67) 0.1306 ( 69) -0.1305 ( 81) -0.1507 ( 83) -0.1007 ( 87) 0.1012 ( 101) 0.1833 ( 107) 0.1258 ( 108) -0.1255 ( 115) -0.1832 ( 117) CRD 18= 0.1935 ( 3) -0.3689 ( 4) -0.1564 ( 6) 0.1578 ( 12) -0.1921 ( 15) 0.3676 ( 16) -0.1887 ( 26) 0.2482 ( 27) -0.1066 ( 30) 0.1071 ( 46) 0.1883 ( 49) -0.2485 ( 50) -0.1665 ( 69) 0.1073 ( 74) 0.1070 ( 76) -0.1663 ( 81) 0.1086 ( 84) 0.1077 ( 85) -0.1848 ( 108) -0.1842 ( 115) 0.1316 ( 118) 0.1306 ( 119) CRD 19= 0.1296 ( 3) -0.2982 ( 4) -0.3487 ( 9) 0.1317 ( 15) -0.3011 ( 16) -0.4235 ( 17) 0.1106 ( 18) -0.1115 ( 40) 0.1238 ( 51) -0.1478 ( 52) 0.1271 ( 53) -0.1505 ( 54) 0.1354 ( 66) -0.1354 ( 68) 0.1211 ( 84) -0.1216 ( 85) 0.1157 ( 107) -0.1154 ( 117) 0.1352 ( 118) -0.1362 ( 119) CRD 20= 0.1850 ( 3) -0.1965 ( 4) -0.1554 ( 6) -0.1025 ( 7) 0.6311 ( 9) -0.1732 ( 12) 0.1805 ( 15) -0.1946 ( 16) -0.1374 ( 17) 0.1135 ( 20) -0.1175 ( 23) 0.1177 ( 40) -0.1301 ( 47) 0.1212 ( 122) -0.1233 ( 124) CRD 21= -0.1999 ( 3) -0.2276 ( 6) 0.3194 ( 7) -0.2365 ( 12) 0.3283 ( 13) -0.2022 ( 15) -0.1705 ( 17) 0.2940 ( 18) -0.1016 ( 53) 0.1546 ( 57) 0.1203 ( 75) -0.1247 ( 77) -0.1032 ( 99) -0.1616 ( 106) 0.1205 ( 107) 0.1481 ( 111) -0.1539 ( 112) 0.1621 ( 116) -0.1218 ( 117) CRD 22= 0.2578 ( 6) -0.1921 ( 7) -0.2276 ( 12) 0.1887 ( 13) 0.1808 ( 23) -0.1666 ( 24) -0.1158 ( 29) 0.1064 ( 30) 0.1122 ( 45) -0.1028 ( 46) -0.1780 ( 47) 0.1686 ( 48) 0.1559 ( 51) -0.1102 ( 52) -0.1548 ( 53) 0.1113 ( 54) -0.1494 ( 71) -0.1058 ( 75) -0.1005 ( 77) -0.1413 ( 78) -0.1270 ( 86) -0.1258 ( 87) -0.1292 ( 92) -0.1194 ( 93) -0.1353 ( 94) -0.1344 ( 95) -0.1258 ( 96) -0.1333 ( 99) -0.1269 ( 100) -0.1251 ( 101) -0.1324 ( 109) -0.1225 ( 111) -0.1170 ( 112) -0.1236 ( 113) -0.1428 ( 122) -0.1311 ( 124) -0.1015 ( 125) CRD 23= 0.1235 ( 10) 0.4434 ( 19) 0.5175 ( 20) 0.4410 ( 21) -0.1981 ( 39) -0.1709 ( 40) -0.1988 ( 41) 0.1926 ( 61) 0.2151 ( 62) 0.1933 ( 63) CRD 24= 0.1125 ( 3) -0.1194 ( 4) -0.2362 ( 6) 0.1864 ( 10) -0.2425 ( 12) 0.1062 ( 15) -0.1246 ( 16) -0.1251 ( 18) 0.2064 ( 19) 0.2065 ( 21) 0.1483 ( 23) -0.1222 ( 24) -0.1832 ( 34) 0.1489 ( 35) -0.1789 ( 37) 0.1458 ( 38) 0.1467 ( 47) -0.1182 ( 48) 0.1048 ( 57) 0.1386 ( 71) -0.1378 ( 78) -0.1295 ( 86) -0.1049 ( 87) -0.1198 ( 90) -0.1795 ( 92) -0.1649 ( 93) 0.1807 ( 95) 0.1623 ( 96) 0.1240 ( 100) 0.1026 ( 101) 0.1150 ( 102) -0.1077 ( 106) 0.1114 ( 109) -0.1142 ( 113) 0.1080 ( 116) -0.1369 ( 120) -0.1173 ( 122) 0.1076 ( 124) 0.1342 ( 125) CRD 25= -0.1134 ( 5) -0.4215 ( 7) 0.1122 ( 8) 0.4240 ( 13) -0.1005 ( 72) -0.1630 ( 73) -0.1633 ( 79) -0.1007 ( 80) 0.1212 ( 88) 0.1120 ( 89) 0.1216 ( 91) -0.1993 ( 97) -0.1992 ( 98) 0.1222 ( 103) 0.1131 ( 104) 0.1231 ( 105) -0.1521 ( 110) -0.1522 ( 114) 0.1252 ( 121) -0.1307 ( 123) 0.1267 ( 126) CRD 26= -0.1283 ( 3) 0.1963 ( 4) -0.3820 ( 6) -0.1909 ( 7) 0.3803 ( 12) 0.1875 ( 13) 0.1222 ( 15) -0.2021 ( 16) -0.1077 ( 26) 0.1080 ( 49) -0.1006 ( 61) 0.1010 ( 63) -0.1006 ( 73) -0.1003 ( 79) -0.1455 ( 88) -0.1312 ( 89) -0.1369 ( 91) 0.1097 ( 93) 0.1265 ( 94) 0.1100 ( 96) -0.1043 ( 97) -0.1049 ( 98) 0.1268 ( 99) -0.1463 ( 103) -0.1325 ( 104) -0.1360 ( 105) -0.1443 ( 121) -0.1429 ( 126) CRD 27= 0.3269 ( 19) -0.6148 ( 20) 0.3225 ( 21) -0.1751 ( 61) 0.3484 ( 62) -0.1774 ( 63) 0.1823 ( 73) -0.1811 ( 79) -0.1885 ( 97) 0.1898 ( 98) -0.1816 ( 110) 0.1827 ( 114) CRD 28= 0.1313 ( 7) -0.1286 ( 13) -0.5435 ( 19) 0.5459 ( 21) -0.2749 ( 61) 0.2733 ( 63) 0.2235 ( 72) 0.2238 ( 80) 0.2383 ( 123) CRD 29= -0.1978 ( 3) -0.2604 ( 4) -0.1226 ( 7) -0.1170 ( 13) -0.1465 ( 15) -0.2199 ( 16) 0.5266 ( 17) 0.5282 ( 18) 0.2119 ( 60) 0.1340 ( 88) -0.1317 ( 91) -0.1259 ( 103) 0.1216 ( 105) CRD 30= -0.4810 ( 3) -0.3713 ( 4) 0.4858 ( 15) 0.3845 ( 16) -0.1721 ( 55) 0.1746 ( 59) CRD 31= 0.2342 ( 3) 0.2962 ( 4) -0.3134 ( 6) -0.3075 ( 7) -0.3096 ( 12) -0.3021 ( 13) 0.2438 ( 15) 0.3029 ( 16) 0.2431 ( 18) 0.1126 ( 55) -0.1324 ( 56) -0.1296 ( 58) 0.1160 ( 59) 0.1361 ( 86) -0.1357 ( 100) CRD 32= 0.3272 ( 3) 0.1587 ( 4) 0.2090 ( 6) 0.3007 ( 7) 0.2188 ( 12) 0.3035 ( 13) 0.3442 ( 15) 0.1708 ( 16) 0.2539 ( 17) 0.2808 ( 18) 0.1121 ( 55) 0.1213 ( 56) 0.1232 ( 58) 0.1170 ( 59) 0.1218 ( 60) -0.1052 ( 89) 0.1060 ( 104) -0.1339 ( 120) 0.1350 ( 125) CRD 33= 0.1039 ( 4) -0.1554 ( 5) 0.2812 ( 6) 0.2301 ( 7) 0.1568 ( 8) -0.2802 ( 12) -0.2313 ( 13) -0.1055 ( 23) -0.1163 ( 35) 0.1138 ( 38) 0.1045 ( 47) 0.1802 ( 56) -0.1806 ( 58) 0.1123 ( 71) -0.1643 ( 72) -0.1567 ( 73) 0.1121 ( 78) -0.1577 ( 79) -0.1643 ( 80) 0.1212 ( 87) 0.1227 ( 90) 0.1363 ( 92) 0.1361 ( 95) -0.1812 ( 97) -0.1802 ( 98) 0.1180 ( 101) 0.1213 ( 102) -0.1469 ( 110) -0.1459 ( 114) 0.1273 ( 122) -0.1794 ( 123) 0.1289 ( 124) CRD 34= -0.1851 ( 6) 0.1043 ( 7) -0.1853 ( 12) 0.1009 ( 13) 0.3054 ( 17) -0.2935 ( 18) -0.1126 ( 29) -0.1108 ( 45) -0.1090 ( 71) 0.1100 ( 78) -0.1211 ( 87) -0.1635 ( 88) -0.1608 ( 89) -0.1134 ( 90) -0.1482 ( 91) 0.1116 ( 92) 0.1503 ( 93) 0.1212 ( 94) -0.1113 ( 95) -0.1498 ( 96) -0.1200 ( 99) 0.1222 ( 101) 0.1147 ( 102) 0.1614 ( 103) 0.1591 ( 104) 0.1477 ( 105) -0.1374 ( 109) 0.1385 ( 113) -0.1453 ( 121) 0.1445 ( 126) CRD 35= -0.2020 ( 3) 0.2206 ( 4) 0.1491 ( 6) -0.1673 ( 7) -0.1471 ( 12) 0.1702 ( 13) 0.2052 ( 15) -0.2194 ( 16) 0.1226 ( 75) 0.1216 ( 77) 0.1397 ( 84) 0.1394 ( 85) 0.2125 ( 86) 0.1853 ( 87) 0.1494 ( 90) -0.1001 ( 92) 0.1087 ( 97) 0.1083 ( 98) 0.2114 ( 100) 0.1846 ( 101) 0.1493 ( 102) 0.1462 ( 111) 0.1448 ( 112) 0.1049 ( 118) 0.1049 ( 119) 0.1664 ( 120) 0.1670 ( 125) CRD 36= -0.1697 ( 3) 0.1622 ( 4) -0.1731 ( 15) 0.1640 ( 16) 0.1445 ( 17) -0.1507 ( 18) 0.1022 ( 66) 0.1022 ( 67) -0.1020 ( 68) -0.1015 ( 69) 0.1017 ( 81) -0.1026 ( 83) 0.1037 ( 84) -0.1041 ( 85) 0.1361 ( 86) 0.1878 ( 87) -0.1553 ( 88) -0.2064 ( 89) 0.1580 ( 90) -0.1532 ( 91) -0.1027 ( 93) 0.1026 ( 96) -0.1365 ( 100) -0.1897 ( 101) -0.1595 ( 102) 0.1562 ( 103) 0.2077 ( 104) 0.1531 ( 105) 0.1454 ( 107) -0.1423 ( 108) 0.1190 ( 111) -0.1195 ( 112) 0.1427 ( 115) -0.1445 ( 117) 0.1448 ( 118) -0.1465 ( 119) 0.1001 ( 120) -0.1007 ( 125) CRD 37= -0.1321 ( 3) 0.1384 ( 4) -0.1518 ( 6) 0.1761 ( 7) 0.3012 ( 9) -0.1537 ( 12) 0.1834 ( 13) -0.1290 ( 15) 0.1390 ( 16) -0.1091 ( 17) 0.1798 ( 19) 0.1789 ( 21) 0.1378 ( 23) -0.1113 ( 35) -0.1142 ( 38) 0.1170 ( 39) 0.1167 ( 41) 0.1400 ( 47) 0.1013 ( 53) -0.2067 ( 57) 0.1065 ( 60) -0.2235 ( 62) 0.1717 ( 93) -0.1740 ( 96) 0.1422 ( 106) -0.1432 ( 116) 0.1268 ( 121) -0.1436 ( 122) 0.1367 ( 124) -0.1259 ( 126) CRD 38= 0.1048 ( 1) -0.1559 ( 6) -0.3832 ( 9) -0.1566 ( 10) 0.1054 ( 11) -0.1544 ( 12) 0.1348 ( 19) 0.2994 ( 20) 0.1355 ( 21) -0.1429 ( 24) 0.1635 ( 39) 0.2220 ( 40) 0.1638 ( 41) -0.1446 ( 48) 0.1016 ( 58) -0.2316 ( 61) -0.1163 ( 62) -0.2322 ( 63) 0.1557 ( 92) -0.1576 ( 95) 0.1047 ( 106) 0.1527 ( 109) -0.1513 ( 113) -0.1037 ( 116) 0.1097 ( 122) -0.1030 ( 124) CRD 39= 0.1183 ( 2) 0.2103 ( 3) 0.1012 ( 7) -0.1215 ( 14) -0.2064 ( 15) -0.1826 ( 26) -0.2044 ( 27) 0.1057 ( 34) -0.1043 ( 37) 0.1823 ( 49) 0.2051 ( 50) 0.1373 ( 52) -0.1347 ( 54) -0.1447 ( 55) 0.1432 ( 59) -0.1113 ( 69) 0.1739 ( 75) 0.1724 ( 77) -0.1130 ( 81) 0.1106 ( 84) 0.1090 ( 85) -0.1565 ( 88) 0.1289 ( 90) 0.1277 ( 102) -0.1572 ( 103) 0.1071 ( 108) 0.1061 ( 115) 0.2564 ( 120) -0.1777 ( 121) -0.1046 ( 123) 0.2556 ( 125) -0.1788 ( 126) CRD 40= -0.1742 ( 1) 0.1063 ( 2) -0.1262 ( 3) 0.2161 ( 4) -0.1087 ( 6) 0.2322 ( 10) -0.1760 ( 11) -0.1048 ( 12) 0.1135 ( 14) -0.1227 ( 15) 0.2129 ( 16) -0.2755 ( 17) 0.2951 ( 18) -0.1251 ( 20) 0.1575 ( 29) -0.1107 ( 39) -0.1047 ( 40) -0.1104 ( 41) 0.1639 ( 45) -0.1010 ( 52) -0.1060 ( 54) 0.1049 ( 56) 0.1076 ( 58) 0.1223 ( 61) 0.1014 ( 62) 0.1209 ( 63) -0.1380 ( 69) 0.1368 ( 81) -0.1198 ( 91) 0.1263 ( 105) -0.1461 ( 107) 0.1006 ( 115) 0.1425 ( 117) -0.1226 ( 120) -0.1467 ( 121) 0.1232 ( 125) 0.1505 ( 126) CRD 41= -0.2024 ( 1) 0.1385 ( 6) -0.1179 ( 7) 0.1824 ( 9) -0.3487 ( 10) -0.2113 ( 11) 0.1679 ( 12) -0.1632 ( 13) 0.1450 ( 14) -0.1039 ( 16) 0.1285 ( 18) 0.1541 ( 19) 0.1693 ( 21) 0.1428 ( 39) 0.1226 ( 40) 0.1460 ( 41) 0.1287 ( 46) -0.1442 ( 53) -0.1190 ( 54) -0.1580 ( 60) -0.1178 ( 61) -0.1891 ( 62) -0.1292 ( 63) 0.1079 ( 102) 0.1025 ( 111) -0.1311 ( 112) -0.1275 ( 120) -0.1309 ( 121) 0.1368 ( 125) 0.1655 ( 126) CRD 42= 0.2436 ( 2) 0.1393 ( 3) -0.1162 ( 4) -0.1995 ( 5) 0.1394 ( 6) -0.2058 ( 7) 0.2128 ( 8) -0.1050 ( 12) 0.1726 ( 13) -0.2123 ( 14) -0.1305 ( 15) 0.1008 ( 16) -0.1215 ( 23) 0.1201 ( 29) 0.1652 ( 30) 0.1348 ( 35) -0.1310 ( 38) -0.1322 ( 46) 0.1255 ( 47) -0.1873 ( 51) -0.1035 ( 52) 0.1550 ( 53) -0.1192 ( 67) 0.1296 ( 71) 0.1418 ( 78) -0.1370 ( 83) -0.1009 ( 90) -0.1392 ( 91) 0.1050 ( 92) 0.1024 ( 97) -0.1300 ( 105) 0.1278 ( 111) 0.1007 ( 112) -0.1664 ( 121) 0.1328 ( 122) 0.1472 ( 123) 0.1268 ( 124) -0.1193 ( 126) CRD 43= -0.1073 ( 2) 0.1172 ( 7) -0.1132 ( 13) 0.1069 ( 14) -0.1667 ( 19) 0.1674 ( 21) -0.1545 ( 24) 0.1074 ( 26) 0.1531 ( 27) 0.1240 ( 29) -0.1995 ( 32) 0.1404 ( 34) 0.1324 ( 35) -0.1378 ( 37) -0.1305 ( 38) 0.1992 ( 42) -0.1205 ( 45) 0.1531 ( 48) -0.1046 ( 49) -0.1527 ( 50) 0.1249 ( 61) -0.1247 ( 63) 0.1185 ( 84) 0.1167 ( 85) 0.1499 ( 86) 0.1414 ( 88) -0.1174 ( 90) -0.1204 ( 91) 0.1197 ( 92) 0.1196 ( 95) -0.1508 ( 97) -0.1509 ( 98) 0.1467 ( 100) -0.1164 ( 102) 0.1433 ( 103) -0.1162 ( 105) 0.1208 ( 106) 0.1191 ( 116) -0.2950 ( 123) CRD 44= -0.1728 ( 3) 0.2501 ( 5) -0.1383 ( 7) 0.2473 ( 8) -0.1727 ( 9) -0.1075 ( 10) -0.1372 ( 13) -0.1738 ( 15) -0.1024 ( 19) 0.2548 ( 20) -0.1328 ( 34) -0.1348 ( 37) -0.1025 ( 38) 0.1212 ( 55) 0.1218 ( 59) 0.1147 ( 60) -0.1066 ( 61) 0.1530 ( 62) -0.1143 ( 63) -0.1152 ( 67) 0.1136 ( 83) -0.1013 ( 84) 0.1033 ( 85) -0.1224 ( 86) -0.1250 ( 97) 0.1235 ( 98) 0.1253 ( 100) -0.1512 ( 110) 0.1563 ( 114) -0.1867 ( 120) 0.1647 ( 121) 0.1944 ( 125) -0.1675 ( 126) CRD 45= 0.2206 ( 1) -0.2449 ( 2) -0.2487 ( 5) 0.2523 ( 8) -0.2238 ( 11) 0.2448 ( 14) 0.2128 ( 19) -0.2175 ( 21) 0.1317 ( 34) -0.1333 ( 37) -0.1632 ( 61) 0.1588 ( 63) 0.1722 ( 72) 0.1731 ( 80) -0.1030 ( 87) -0.1421 ( 93) -0.1419 ( 96) -0.1024 ( 101) 0.1111 ( 120) 0.2512 ( 123) 0.1128 ( 125) CRD 46= 0.1353 ( 4) 0.1227 ( 6) -0.3177 ( 10) 0.1278 ( 12) 0.1299 ( 16) -0.2486 ( 17) -0.1009 ( 46) 0.1395 ( 57) 0.1428 ( 60) -0.2321 ( 87) -0.1007 ( 89) -0.1413 ( 91) -0.1477 ( 92) -0.1042 ( 93) 0.1463 ( 95) 0.1016 ( 96) 0.2337 ( 101) 0.1069 ( 104) 0.1419 ( 105) -0.1803 ( 106) -0.1862 ( 108) -0.1274 ( 111) 0.1244 ( 112) 0.1877 ( 115) 0.1807 ( 116) -0.1148 ( 118) 0.1195 ( 119) CRD 47= -0.1073 ( 2) -0.2193 ( 4) 0.2139 ( 6) -0.2108 ( 12) 0.1064 ( 14) 0.2225 ( 16) 0.1326 ( 26) -0.1080 ( 29) 0.1090 ( 45) -0.1319 ( 49) 0.1157 ( 52) -0.1135 ( 54) 0.1404 ( 55) -0.1266 ( 56) 0.1240 ( 58) -0.1429 ( 59) -0.1397 ( 88) -0.2325 ( 89) -0.1038 ( 90) 0.1530 ( 93) 0.1353 ( 94) 0.1557 ( 96) 0.1346 ( 99) -0.1016 ( 102) -0.1411 ( 103) -0.2298 ( 104) -0.2052 ( 107) 0.1524 ( 109) 0.1302 ( 111) 0.1333 ( 112) 0.1545 ( 113) -0.2032 ( 117) -0.1718 ( 118) -0.1686 ( 119) CRD 48= 0.1590 ( 1) 0.1598 ( 2) -0.1292 ( 3) -0.1106 ( 7) 0.1628 ( 11) -0.1158 ( 13) 0.1625 ( 14) -0.1334 ( 15) -0.1804 ( 18) 0.1308 ( 19) -0.2559 ( 20) 0.1245 ( 21) -0.1091 ( 23) 0.1122 ( 40) -0.1084 ( 47) 0.1032 ( 55) 0.1069 ( 59) 0.1643 ( 60) -0.1904 ( 62) -0.1532 ( 71) -0.1280 ( 73) 0.1514 ( 78) 0.1247 ( 79) 0.1073 ( 88) -0.1214 ( 90) 0.1307 ( 92) -0.1334 ( 95) 0.1549 ( 97) -0.1569 ( 98) 0.1202 ( 102) -0.1031 ( 103) 0.1710 ( 110) -0.1740 ( 114) -0.1103 ( 120) 0.1582 ( 121) 0.1556 ( 122) -0.1498 ( 124) 0.1145 ( 125) -0.1603 ( 126) CRD 49= 0.2566 ( 1) -0.1533 ( 7) -0.2517 ( 11) 0.1508 ( 13) -0.2082 ( 19) 0.2121 ( 21) -0.1113 ( 23) 0.1023 ( 33) 0.1208 ( 39) -0.1225 ( 41) -0.1031 ( 43) 0.1073 ( 47) 0.1597 ( 56) -0.1578 ( 58) 0.1591 ( 61) -0.1564 ( 63) 0.1023 ( 71) -0.1534 ( 72) 0.1288 ( 73) 0.1073 ( 78) 0.1325 ( 79) -0.1544 ( 80) -0.1189 ( 86) 0.1001 ( 91) 0.1067 ( 92) -0.1190 ( 93) 0.1031 ( 95) -0.1171 ( 96) 0.1907 ( 97) 0.1860 ( 98) -0.1188 ( 100) 0.1014 ( 105) -0.1108 ( 109) 0.1224 ( 110) -0.1113 ( 113) 0.1171 ( 114) 0.1579 ( 122) 0.1568 ( 124) CRD 50= 0.2160 ( 2) -0.1686 ( 5) 0.1320 ( 7) -0.1732 ( 8) 0.1343 ( 13) 0.2098 ( 14) -0.1334 ( 18) 0.1424 ( 20) 0.1137 ( 29) -0.1091 ( 40) 0.1142 ( 45) -0.1082 ( 51) -0.1096 ( 53) -0.1412 ( 56) -0.1284 ( 57) -0.1437 ( 58) 0.1555 ( 60) 0.1191 ( 62) 0.1230 ( 73) -0.1187 ( 75) 0.1160 ( 77) -0.1222 ( 79) 0.1136 ( 84) -0.1134 ( 85) 0.2052 ( 86) 0.1004 ( 88) -0.1884 ( 90) -0.1047 ( 97) 0.1003 ( 98) -0.2048 ( 100) 0.1860 ( 102) -0.1045 ( 103) -0.1280 ( 122) 0.1268 ( 124) CRD 51= 0.1579 ( 1) 0.2137 ( 2) -0.1617 ( 3) -0.1536 ( 11) -0.2186 ( 14) 0.1617 ( 15) 0.1172 ( 19) -0.1144 ( 21) -0.1036 ( 24) -0.1283 ( 27) -0.1206 ( 28) -0.1065 ( 32) 0.1051 ( 42) 0.1208 ( 44) 0.1042 ( 48) 0.1279 ( 50) 0.1819 ( 55) -0.1826 ( 59) 0.1743 ( 72) -0.1295 ( 75) -0.1311 ( 77) 0.1747 ( 80) 0.1008 ( 83) 0.1165 ( 86) -0.1446 ( 88) -0.1138 ( 90) 0.1755 ( 91) -0.1131 ( 94) -0.1692 ( 97) -0.1727 ( 98) -0.1135 ( 99) 0.1207 ( 100) -0.1166 ( 102) -0.1411 ( 103) 0.1722 ( 105) CRD 52= -0.1453 ( 1) 0.1622 ( 3) -0.1458 ( 11) 0.1629 ( 15) -0.2105 ( 18) -0.2041 ( 25) 0.1535 ( 28) 0.1544 ( 44) -0.1068 ( 51) -0.1064 ( 53) -0.1425 ( 55) -0.1439 ( 59) 0.1897 ( 60) 0.2347 ( 67) 0.2245 ( 69) 0.1219 ( 75) -0.1232 ( 77) -0.2244 ( 81) -0.2343 ( 83) -0.1394 ( 84) 0.1394 ( 85) 0.2388 ( 88) 0.1466 ( 90) -0.2260 ( 91) -0.1468 ( 102) -0.2399 ( 103) 0.2268 ( 105) CRD 53= 0.1025 ( 6) 0.2100 ( 10) 0.1029 ( 12) -0.2012 ( 17) 0.1161 ( 18) 0.1100 ( 26) -0.1106 ( 27) 0.1218 ( 31) -0.1108 ( 34) -0.1113 ( 37) 0.1099 ( 49) -0.1105 ( 50) 0.1293 ( 52) 0.1293 ( 54) -0.1127 ( 57) -0.1610 ( 64) -0.1674 ( 66) -0.1439 ( 67) 0.1675 ( 68) 0.1614 ( 70) 0.1456 ( 75) -0.1462 ( 77) 0.1439 ( 83) -0.1264 ( 84) 0.1268 ( 85) -0.1333 ( 88) -0.2136 ( 89) -0.1107 ( 91) 0.1639 ( 92) 0.1953 ( 93) -0.1644 ( 95) -0.1957 ( 96) 0.1329 ( 103) 0.2134 ( 104) 0.1107 ( 105) 0.1163 ( 111) -0.1163 ( 112) -0.1108 ( 118) 0.1108 ( 119) CRD 54= 0.1330 ( 3) -0.1518 ( 4) 0.1271 ( 5) -0.1678 ( 6) -0.1271 ( 8) 0.1677 ( 12) -0.1337 ( 15) 0.1518 ( 16) -0.1166 ( 22) 0.1044 ( 23) -0.1223 ( 29) 0.1191 ( 30) 0.1169 ( 36) 0.1225 ( 45) -0.1193 ( 46) -0.1043 ( 47) 0.1254 ( 56) -0.1256 ( 58) 0.1158 ( 66) 0.1157 ( 68) 0.1718 ( 69) -0.1676 ( 74) -0.1677 ( 76) 0.1725 ( 81) -0.1582 ( 84) -0.1588 ( 85) 0.2266 ( 87) -0.1215 ( 89) 0.2123 ( 90) -0.1070 ( 91) -0.1179 ( 94) -0.1179 ( 99) 0.2265 ( 101) 0.2129 ( 102) -0.1217 ( 104) -0.1079 ( 105) -0.1209 ( 109) -0.1209 ( 113) CRD 55= 0.1083 ( 2) -0.2037 ( 5) 0.1626 ( 7) 0.2040 ( 8) -0.1606 ( 13) -0.1078 ( 14) 0.1278 ( 32) 0.1384 ( 33) -0.1272 ( 42) -0.1383 ( 43) 0.1016 ( 64) 0.1814 ( 65) 0.1015 ( 70) -0.1027 ( 71) -0.1895 ( 72) -0.1123 ( 74) -0.1749 ( 75) -0.1118 ( 76) -0.1736 ( 77) -0.1051 ( 78) -0.1884 ( 80) 0.1801 ( 82) 0.1891 ( 86) -0.1845 ( 92) -0.1821 ( 95) 0.1967 ( 97) 0.1967 ( 98) 0.1876 ( 100) CRD 56= 0.1204 ( 1) -0.1017 ( 5) -0.1024 ( 7) -0.1008 ( 8) 0.2209 ( 9) 0.1211 ( 11) -0.1035 ( 13) 0.1425 ( 20) -0.1154 ( 22) 0.1640 ( 31) -0.1160 ( 36) -0.1479 ( 40) -0.1620 ( 57) 0.1072 ( 62) -0.2010 ( 65) -0.2096 ( 71) 0.1566 ( 72) 0.2709 ( 73) 0.2087 ( 78) -0.2712 ( 79) -0.1579 ( 80) 0.2023 ( 82) 0.1626 ( 92) -0.2287 ( 94) -0.1641 ( 95) -0.1132 ( 97) 0.1144 ( 98) 0.2293 ( 99) CRD 57= -0.1312 ( 4) -0.1332 ( 6) -0.1255 ( 10) -0.1331 ( 12) -0.1311 ( 16) -0.1323 ( 17) 0.2077 ( 64) -0.2039 ( 66) 0.2039 ( 68) -0.2076 ( 70) -0.1109 ( 71) -0.2016 ( 74) 0.2015 ( 76) 0.1107 ( 78) -0.1012 ( 84) 0.1012 ( 85) 0.1753 ( 87) -0.1770 ( 89) -0.1628 ( 93) -0.1185 ( 94) 0.1628 ( 96) 0.1186 ( 99) -0.1752 ( 101) 0.1770 ( 104) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8964110 1.5327147 2 STRETCH 1 6 2.8940278 1.5314536 3 STRETCH 1 7 2.0719465 1.0964269 4 STRETCH 1 8 2.0740542 1.0975422 5 STRETCH 2 3 2.9043853 1.5369345 6 STRETCH 2 9 2.0773033 1.0992616 7 STRETCH 2 10 2.0740415 1.0975355 8 STRETCH 3 4 2.9044189 1.5369523 9 STRETCH 3 11 2.0764398 1.0988046 10 STRETCH 3 12 2.8947371 1.5318289 11 STRETCH 4 5 2.8964279 1.5327236 12 STRETCH 4 13 2.0773053 1.0992626 13 STRETCH 4 14 2.0740448 1.0975372 14 STRETCH 5 6 2.8939862 1.5314315 15 STRETCH 5 15 2.0719432 1.0964251 16 STRETCH 5 16 2.0740560 1.0975431 17 STRETCH 6 17 2.0776860 1.0994641 18 STRETCH 6 18 2.0719476 1.0964274 19 STRETCH 12 19 2.0700331 1.0954143 20 STRETCH 12 20 2.0666733 1.0936364 21 STRETCH 12 21 2.0700326 1.0954141 22 BEND 1 2 3 1.9642577 112.5436778 23 BEND 1 2 9 1.8933212 108.4793117 24 BEND 1 2 10 1.9254698 110.3212952 25 BEND 1 6 5 1.9390858 111.1014327 26 BEND 1 6 17 1.9024277 109.0010784 27 BEND 1 6 18 1.9256695 110.3327351 28 BEND 2 1 6 1.9359962 110.9244112 29 BEND 2 1 7 1.9136453 109.6438000 30 BEND 2 1 8 1.9219706 110.1208043 31 BEND 2 3 4 1.9198777 110.0008875 32 BEND 2 3 11 1.8808407 107.7642316 33 BEND 2 3 12 1.9538116 111.9451607 34 BEND 3 2 9 1.8983771 108.7689939 35 BEND 3 2 10 1.9143222 109.6825838 36 BEND 3 4 5 1.9642386 112.5425811 37 BEND 3 4 13 1.8983598 108.7680058 38 BEND 3 4 14 1.9143231 109.6826362 39 BEND 3 12 19 1.9293767 110.5451444 40 BEND 3 12 20 1.9584700 112.2120674 41 BEND 3 12 21 1.9293796 110.5453105 42 BEND 4 3 11 1.8808431 107.7643731 43 BEND 4 3 12 1.9538741 111.9487410 44 BEND 4 5 6 1.9359882 110.9239517 45 BEND 4 5 15 1.9136214 109.6424272 46 BEND 4 5 16 1.9219671 110.1206018 47 BEND 5 4 13 1.8933568 108.4813528 48 BEND 5 4 14 1.9254971 110.3228551 49 BEND 5 6 17 1.9024359 109.0015455 50 BEND 5 6 18 1.9257195 110.3355991 51 BEND 6 1 7 1.9226057 110.1571919 52 BEND 6 1 8 1.9089352 109.3739310 53 BEND 6 5 15 1.9226333 110.1587728 54 BEND 6 5 16 1.9089303 109.3736517 55 BEND 7 1 8 1.8591840 106.5233962 56 BEND 9 2 10 1.8651108 106.8629784 57 BEND 11 3 12 1.8709945 107.2000878 58 BEND 13 4 14 1.8650826 106.8613588 59 BEND 15 5 16 1.8591978 106.5241860 60 BEND 17 6 18 1.8667863 106.9589760 61 BEND 19 12 20 1.8788521 107.6502979 62 BEND 19 12 21 1.8863560 108.0802364 63 BEND 20 12 21 1.8788413 107.6496770 64 TORSION 1 2 3 4 0.9421305 53.9801021 65 TORSION 1 2 3 12 -1.2418761 -71.1542585 66 TORSION 1 6 5 4 -0.9738187 -55.7956987 67 TORSION 1 6 5 16 1.1494997 65.8614809 68 TORSION 2 1 6 5 0.9737951 55.7943489 69 TORSION 2 1 6 17 -1.1228999 -64.3374278 70 TORSION 2 3 4 5 -0.9421481 -53.9811103 71 TORSION 2 3 4 13 1.1563413 66.2534772 72 TORSION 2 3 12 20 1.0824796 62.0215134 73 TORSION 2 3 12 21 -1.0151340 -58.1628964 74 TORSION 3 2 1 6 -0.9692257 -55.5325398 75 TORSION 3 2 1 8 1.1464508 65.6867938 76 TORSION 3 4 5 6 0.9692707 55.5351175 77 TORSION 3 4 5 16 -1.1463920 -65.6834260 78 TORSION 4 3 2 9 -1.1563381 -66.2532902 79 TORSION 4 3 12 19 1.0149969 58.1550390 80 TORSION 4 3 12 20 -1.0826285 -62.0300457 81 TORSION 4 5 6 17 1.1228715 64.3358007 82 TORSION 5 4 3 12 1.2418227 71.1512001 83 TORSION 5 6 1 8 -1.1495361 -65.8635685 84 TORSION 6 1 2 9 1.1321568 64.8678047 85 TORSION 6 5 4 13 -1.1321022 -64.8646794 86 TORSION 7 1 2 9 -0.9951229 -57.0163412 87 TORSION 7 1 2 10 1.0423463 59.7220463 88 TORSION 7 1 6 17 0.9991346 57.2461973 89 TORSION 7 1 6 18 -1.0458290 -59.9215886 90 TORSION 8 1 2 10 -0.9978828 -57.1744741 91 TORSION 8 1 6 18 0.9919905 56.8368690 92 TORSION 9 2 3 11 0.8897019 50.9761624 93 TORSION 10 2 3 11 -1.1444422 -65.5717084 94 TORSION 10 2 3 12 0.9086966 52.0644784 95 TORSION 11 3 4 13 -0.8896971 -50.9758872 96 TORSION 11 3 4 14 1.1444038 65.5695064 97 TORSION 11 3 12 19 -1.0440608 -59.8202782 98 TORSION 11 3 12 21 1.0438854 59.8102274 99 TORSION 12 3 4 14 -0.9087723 -52.0688187 100 TORSION 13 4 5 15 0.9951907 57.0202279 101 TORSION 14 4 5 15 -1.0422805 -59.7182732 102 TORSION 14 4 5 16 0.9979492 57.1782761 103 TORSION 15 5 6 17 -0.9991461 -57.2468537 104 TORSION 15 5 6 18 1.0458512 59.9228626 105 TORSION 16 5 6 18 -0.9919981 -56.8373033 106 PLA.BEND 1 2 3 11 -0.1416165 -8.1140271 107 PLA.BEND 1 6 5 15 0.0426862 2.4457404 108 PLA.BEND 2 1 6 18 -0.0245381 -1.4059278 109 PLA.BEND 2 3 4 14 0.0459011 2.6299410 110 PLA.BEND 2 3 12 19 0.0357206 2.0466416 111 PLA.BEND 3 2 1 7 0.0416400 2.3857979 112 PLA.BEND 3 4 5 15 -0.0415865 -2.3827335 113 PLA.BEND 4 3 2 10 -0.0459387 -2.6320927 114 PLA.BEND 4 3 12 21 -0.0358469 -2.0538772 115 PLA.BEND 4 5 6 18 0.0245431 1.4062155 116 PLA.BEND 5 4 3 11 0.1416028 8.1132437 117 PLA.BEND 5 6 1 7 -0.0426924 -2.4460942 118 PLA.BEND 6 1 2 10 0.0261842 1.5002427 119 PLA.BEND 6 5 4 14 -0.0261352 -1.4974342 120 PLA.BEND 8 1 2 9 0.0997344 5.7143593 121 PLA.BEND 8 1 6 17 -0.0986933 -5.6547107 122 PLA.BEND 9 2 3 12 -0.1880530 -10.7746427 123 PLA.BEND 11 3 12 20 -0.0000894 -0.0051230 124 PLA.BEND 12 3 4 13 0.1841443 10.5506887 125 PLA.BEND 13 4 5 16 -0.1006775 -5.7683984 126 PLA.BEND 16 5 6 17 0.0986546 5.6524909 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -274.3769340084 -8.061058829E-05 2.121840638E-05-7.088854238E-05 6.701078005E-05 2.826802819E-05 5.552732135E-05-9.947737569E-05 2.043361852E-06-4.527930570E-05 7.024778597E-05 -2.220927003E-05 6.128478785E-05-8.304544967E-05-2.838971126E-05-5.862533997E-05 1.341108675E-04 8.873756870E-06 2.483821367E-05 5.327095559E-05 1.593622471E-05 1.232742440E-05-6.737325977E-06-3.215956169E-05 2.668595763E-05 2.684489731E-06 -2.816661966E-05-1.969372221E-05-5.650156192E-05 1.224139606E-05-6.948952915E-06 1.084708100E-05-4.573444001E-06 1.304368031E-05 1.707538010E-04-8.471257350E-06 3.809514603E-05 3.945835145E-06 3.050491620E-05-2.293663307E-05-5.183657136E-05 -1.030231981E-05-5.322081519E-06 5.471935058E-05-1.649852530E-05 9.231787100E-06 -7.684336013E-06 3.037125462E-05 2.761856563E-05-2.284029382E-05 7.343682631E-07 4.864600056E-05-6.326981796E-05-2.048985124E-06-5.135848779E-05-3.205180190E-05 3.523883956E-06-9.047727323E-06-3.255586552E-05 3.823119057E-07-1.931814533E-05 -3.097995855E-05-1.278214233E-06-7.879945582E-06 4.795230332E-02-1.709787343E-04 8.842246352E-03 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.616331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 871.0 SECONDS ( 14.5 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 2021.4 SECONDS ( 33.7 MIN) CPU UTILIZATION: STEP = 19.13%, TOTAL = 43.09% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.99287E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6323 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5628 - H 13 Y, SHELL 66, AO 196 0.5626 - H 9 Y, SHELL 48, AO 155 0.5605 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5555 - H 7 X, SHELL 40, AO 142 0.5548 - C 6 XY, SHELL 36, AO 136 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5353 - C 2 XY, SHELL 12, AO 44 0.5219 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4756 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4471 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4168 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4126 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4108 - C 1 Y, SHELL 2, AO 4 0.4106 - C 2 Z, SHELL 8, AO 28 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4088 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3651 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 15 S, SHELL 71, AO 204 0.3113 - H 7 S, SHELL 37, AO 139 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 8 S, SHELL 41, AO 145 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3055 - H 7 Z, SHELL 40, AO 144 0.3054 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.2998 - C 6 YZ, SHELL 36, AO 138 0.2975 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2896 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2409 - C 1 YZ, SHELL 6, AO 23 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2147 - C 6 XZ, SHELL 36, AO 137 0.2085 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 14 Y, SHELL 70, AO 202 0.1927 - H 10 Y, SHELL 52, AO 161 0.1926 - H 7 Y, SHELL 40, AO 143 0.1694 - H 17 X, SHELL 82, AO 219 0.1601 - H 8 X, SHELL 44, AO 148 0.1595 - H 13 X, SHELL 66, AO 195 0.1594 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1369 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1337 - C 2 ZZ, SHELL 12, AO 43 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1104 - C 4 YY, SHELL 24, AO 88 0.1104 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1101 - C 1 YY, SHELL 6, AO 19 0.1065 - C 6 XX, SHELL 36, AO 133 0.1042 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.9530E-01 - C 3 Y, SHELL 15, AO 54 0.9440E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8112E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7967E-01 - C 2 Z, SHELL 9, AO 32 0.7869E-01 - C 3 Z, SHELL 15, AO 55 0.7713E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7652E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7526E-01 - C 2 S, SHELL 9, AO 29 0.7264E-01 - C 4 Y, SHELL 21, AO 77 0.7263E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7185E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6922E-01 - C 2 X, SHELL 9, AO 30 0.6913E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6833E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6376E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2322E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2309E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2264E-01 - H 10 S, SHELL 50, AO 158 0.2237E-01 - H 8 S, SHELL 42, AO 146 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2157E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2152E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2126E-01 - C 12 X, SHELL 60, AO 179 0.1939E-01 - H 11 S, SHELL 54, AO 164 0.1678E-01 - C 1 X, SHELL 4, AO 11 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1497E-01 - C 2 X, SHELL 10, AO 34 0.1414E-01 - C 6 X, SHELL 34, AO 126 0.1359E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1338E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1296E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1236E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1119E-01 - C 2 Y, SHELL 10, AO 35 0.1034E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9685E-02 - C 3 X, SHELL 16, AO 57 0.9436E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8356E-02 - H 18 S, SHELL 85, AO 224 0.8296E-02 - H 7 S, SHELL 39, AO 141 0.8249E-02 - H 15 S, SHELL 73, AO 206 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.6774E-02 - H 13 S, SHELL 65, AO 194 0.6767E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.5898E-02 - H 8 S, SHELL 43, AO 147 0.5880E-02 - H 11 S, SHELL 55, AO 165 0.5853E-02 - H 16 S, SHELL 77, AO 212 0.5239E-02 - C 6 X, SHELL 35, AO 130 0.4866E-02 - C 12 Z, SHELL 61, AO 185 0.3681E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2298E-02 - C 6 S, SHELL 34, AO 125 0.2169E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2154E-02 - C 2 S, SHELL 10, AO 33 0.2151E-02 - C 1 S, SHELL 4, AO 10 0.1957E-02 - C 1 X, SHELL 5, AO 15 0.1955E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 4 X, SHELL 23, AO 84 0.1596E-02 - C 2 X, SHELL 11, AO 38 0.1239E-02 - C 4 Y, SHELL 23, AO 85 0.1233E-02 - C 2 Y, SHELL 11, AO 39 0.1232E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 1 Y, SHELL 5, AO 16 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1064E-02 - C 1 Z, SHELL 5, AO 17 0.9917E-03 - C 3 X, SHELL 17, AO 61 0.9162E-03 - C 4 Z, SHELL 23, AO 86 0.9055E-03 - C 2 Z, SHELL 11, AO 40 0.8560E-03 - C 6 Y, SHELL 35, AO 131 0.6929E-03 - C 3 Z, SHELL 17, AO 63 0.5948E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4334E-04 - C 4 S, SHELL 23, AO 83 0.4311E-04 - C 5 S, SHELL 29, AO 106 0.4296E-04 - C 2 S, SHELL 11, AO 37 0.4294E-04 - C 1 S, SHELL 5, AO 14 0.4095E-04 - C 6 S, SHELL 35, AO 129 0.3113E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350430425 70116 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.16 , TOTAL = 881.2 SECONDS ( 14.7 MIN) WALL CLOCK TIME: STEP = 10.27 , TOTAL = 2031.7 SECONDS ( 33.9 MIN) CPU UTILIZATION: STEP = 98.90%, TOTAL = 43.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305005382 -273.305005382 0.007149644 0.000328901 0.000000000 1.000000000 2 1 0 -273.305019445 -0.000014063 0.009771651 0.000074271 0.000000000 1.000000000 3 2 0 -273.305020846 -0.000001402 0.000254304 0.000019133 0.000000000 1.000000000 4 3 0 -273.305020913 -0.000000067 0.000368703 0.000007405 0.000000000 1.000000000 5 4 0 -273.305020921 -0.000000008 0.000119066 0.000001674 0.000000000 1.000000000 6 5 0 -273.305020922 0.000000000 0.000006037 0.000000651 0.000000000 1.000000000 7 6 0 -273.305020922 0.000000000 0.000009316 0.000000240 0.000000000 1.000000000 8 7 0 -273.305020922 0.000000000 0.000002060 0.000000042 0.000000000 1.000000000 9 8 0 -273.305020922 0.000000000 0.000000227 0.000000011 0.000000000 1.000000000 10 9 0 -273.305020922 0.000000000 0.000000245 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 19.50 SECONDS ( 1.95 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050209219 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.62 , TOTAL = 900.8 SECONDS ( 15.0 MIN) WALL CLOCK TIME: STEP = 22.70 , TOTAL = 2054.4 SECONDS ( 34.2 MIN) CPU UTILIZATION: STEP = 86.44%, TOTAL = 43.85% Smallest alpha-alpha delta epsilon is: 0.48915522 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050209219 E(1)= 0.0 E(2)= -1.0718858310 E(MP2)= -274.3769067529 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.75 , TOTAL = 929.5 SECONDS ( 15.5 MIN) WALL CLOCK TIME: STEP = 43.27 , TOTAL = 2097.7 SECONDS ( 35.0 MIN) CPU UTILIZATION: STEP = 66.44%, TOTAL = 44.31% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 145.67 , TOTAL = 1075.2 SECONDS ( 17.9 MIN) WALL CLOCK TIME: STEP = 588.21 , TOTAL = 2685.9 SECONDS ( 44.8 MIN) CPU UTILIZATION: STEP = 24.77%, TOTAL = 40.03% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1075.4 SECONDS ( 17.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 2686.1 SECONDS ( 44.8 MIN) CPU UTILIZATION: STEP = 97.76%, TOTAL = 40.04% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.51 , TOTAL = 1098.9 SECONDS ( 18.3 MIN) WALL CLOCK TIME: STEP = 69.37 , TOTAL = 2755.4 SECONDS ( 45.9 MIN) CPU UTILIZATION: STEP = 33.89%, TOTAL = 39.88% $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -274.3769067529 5.517995581E-03-6.010726546E-05 3.442575159E-04-1.239691079E-03 3.360709037E-05 6.150644343E-04-5.895291307E-05-3.948559212E-05-5.306147793E-05 6.158936697E-05 -2.773054924E-05 5.881421872E-05-7.085819890E-05 1.331643810E-05-3.674427700E-05 -7.002906735E-04-1.279611480E-04-6.064395839E-05-5.048964873E-04 3.846275143E-04 -2.547751372E-04-2.762213658E-03-1.384128276E-04-7.542260337E-04-2.215538042E-04 -4.167255521E-05 2.577896163E-04-2.824764272E-05 1.054234371E-05-6.393053348E-05 1.925019821E-05 1.413288260E-05-5.815911874E-06 1.958379393E-04-7.741729131E-06 3.240511098E-05 4.674457826E-06 3.178793162E-05-2.300478475E-05-5.088980353E-05 -6.445068919E-06-5.132029670E-06 5.892074392E-05-2.987161589E-06 1.966891555E-06 -4.785657231E-06 4.044906290E-05 3.225211478E-05-7.327979108E-05-2.796099307E-04 -1.254493471E-04-3.174476003E-05 1.976211659E-04 6.990489776E-05-4.002450034E-05 4.022496905E-06-8.812333868E-06-3.904639854E-05 3.620240054E-06-1.479473715E-05 -3.179292023E-05-1.573338021E-06-6.064237852E-06 5.053580498E-02 1.812898141E-04 9.435704245E-03 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.376540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 1098.9 SECONDS ( 18.3 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 2755.5 SECONDS ( 45.9 MIN) CPU UTILIZATION: STEP = 103.83%, TOTAL = 39.88% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.97373E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6323 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6161 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5628 - H 9 Y, SHELL 48, AO 155 0.5628 - H 13 Y, SHELL 66, AO 196 0.5579 - H 16 Y, SHELL 78, AO 214 0.5570 - H 7 X, SHELL 40, AO 142 0.5564 - H 8 Y, SHELL 44, AO 149 0.5559 - H 10 X, SHELL 52, AO 160 0.5558 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5540 - H 15 X, SHELL 74, AO 207 0.5529 - C 6 XY, SHELL 36, AO 136 0.5357 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5181 - C 1 XY, SHELL 6, AO 21 0.4707 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4221 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4130 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4104 - C 1 Y, SHELL 2, AO 4 0.4090 - C 6 Z, SHELL 32, AO 120 0.4085 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3650 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3123 - H 7 S, SHELL 37, AO 139 0.3115 - H 7 Z, SHELL 40, AO 144 0.3114 - H 15 S, SHELL 71, AO 204 0.3113 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3081 - H 17 S, SHELL 79, AO 216 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3059 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 10 Z, SHELL 52, AO 162 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.2980 - C 6 YZ, SHELL 36, AO 138 0.2969 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2634 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2428 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2145 - C 6 XZ, SHELL 36, AO 137 0.2083 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1960 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1574 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1324 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1287 - C 6 ZZ, SHELL 36, AO 135 0.1196 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1102 - C 1 YY, SHELL 6, AO 19 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9377E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8191E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8018E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7712E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7660E-01 - C 1 S, SHELL 3, AO 6 0.7642E-01 - C 5 S, SHELL 27, AO 98 0.7527E-01 - C 4 S, SHELL 21, AO 75 0.7526E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7233E-01 - C 1 Y, SHELL 3, AO 8 0.7213E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6939E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6886E-01 - C 6 Z, SHELL 33, AO 124 0.6835E-01 - C 3 S, SHELL 15, AO 52 0.6737E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6370E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3091E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2347E-01 - H 7 S, SHELL 38, AO 140 0.2316E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2264E-01 - H 14 S, SHELL 68, AO 199 0.2218E-01 - H 17 S, SHELL 80, AO 217 0.2205E-01 - H 8 S, SHELL 42, AO 146 0.2198E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1658E-01 - C 5 X, SHELL 28, AO 103 0.1649E-01 - C 1 X, SHELL 4, AO 11 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1497E-01 - C 4 X, SHELL 22, AO 80 0.1495E-01 - C 6 Y, SHELL 34, AO 127 0.1402E-01 - C 6 X, SHELL 34, AO 126 0.1358E-01 - C 6 Z, SHELL 34, AO 128 0.1348E-01 - C 5 Z, SHELL 28, AO 105 0.1345E-01 - C 1 Z, SHELL 4, AO 13 0.1308E-01 - C 5 Y, SHELL 28, AO 104 0.1307E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9687E-02 - C 3 X, SHELL 16, AO 57 0.9431E-02 - C 3 Z, SHELL 16, AO 59 0.8640E-02 - H 20 S, SHELL 93, AO 236 0.8302E-02 - H 18 S, SHELL 85, AO 224 0.8296E-02 - H 7 S, SHELL 39, AO 141 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.7607E-02 - H 17 S, SHELL 81, AO 218 0.6769E-02 - H 9 S, SHELL 47, AO 153 0.6769E-02 - H 13 S, SHELL 65, AO 194 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.6609E-02 - H 14 S, SHELL 69, AO 200 0.5884E-02 - H 11 S, SHELL 55, AO 165 0.5855E-02 - H 8 S, SHELL 43, AO 147 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5193E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3681E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2287E-02 - C 6 S, SHELL 34, AO 125 0.2162E-02 - C 2 S, SHELL 10, AO 33 0.2162E-02 - C 4 S, SHELL 22, AO 79 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2149E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1942E-02 - C 1 X, SHELL 5, AO 15 0.1764E-02 - C 3 S, SHELL 16, AO 56 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1601E-02 - C 4 X, SHELL 23, AO 84 0.1239E-02 - C 2 Y, SHELL 11, AO 39 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1219E-02 - C 1 Y, SHELL 5, AO 16 0.1186E-02 - C 6 Z, SHELL 35, AO 132 0.1080E-02 - C 5 Z, SHELL 29, AO 109 0.1068E-02 - C 1 Z, SHELL 5, AO 17 0.9919E-03 - C 3 X, SHELL 17, AO 61 0.9188E-03 - C 2 Z, SHELL 11, AO 40 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.8563E-03 - C 6 Y, SHELL 35, AO 131 0.6923E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4313E-04 - C 4 S, SHELL 23, AO 83 0.4309E-04 - C 2 S, SHELL 11, AO 37 0.4309E-04 - C 5 S, SHELL 29, AO 106 0.4276E-04 - C 1 S, SHELL 5, AO 14 0.4049E-04 - C 6 S, SHELL 35, AO 129 0.3112E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350443582 70118 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.14 , TOTAL = 1109.1 SECONDS ( 18.5 MIN) WALL CLOCK TIME: STEP = 10.20 , TOTAL = 2765.7 SECONDS ( 46.1 MIN) CPU UTILIZATION: STEP = 99.41%, TOTAL = 40.10% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304985654 -273.304985654 0.008489932 0.000392035 0.000000000 1.000000000 2 1 0 -273.304998224 -0.000012570 0.004513342 0.000061450 0.000000000 1.000000000 3 2 0 -273.304999298 -0.000001074 0.000430085 0.000019208 0.000000000 1.000000000 4 3 0 -273.304999345 -0.000000048 0.000314917 0.000006339 0.000000000 1.000000000 5 4 0 -273.304999351 -0.000000005 0.000059073 0.000002017 0.000000000 1.000000000 6 5 0 -273.304999351 0.000000000 0.000005704 0.000000383 0.000000000 1.000000000 7 6 0 -273.304999351 0.000000000 0.000006696 0.000000147 0.000000000 1.000000000 8 7 0 -273.304999351 0.000000000 0.000000753 0.000000031 0.000000000 1.000000000 9 8 0 -273.304999351 0.000000000 0.000000266 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.28 SECONDS ( 1.92 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3049993509 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.35 , TOTAL = 1126.4 SECONDS ( 18.8 MIN) WALL CLOCK TIME: STEP = 18.31 , TOTAL = 2784.0 SECONDS ( 46.4 MIN) CPU UTILIZATION: STEP = 94.75%, TOTAL = 40.46% Smallest alpha-alpha delta epsilon is: 0.48872208 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3049993509 E(1)= 0.0 E(2)= -1.0719071947 E(MP2)= -274.3769065457 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.47 , TOTAL = 1154.9 SECONDS ( 19.2 MIN) WALL CLOCK TIME: STEP = 41.57 , TOTAL = 2825.5 SECONDS ( 47.1 MIN) CPU UTILIZATION: STEP = 68.49%, TOTAL = 40.87% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 106.41 , TOTAL = 1261.3 SECONDS ( 21.0 MIN) WALL CLOCK TIME: STEP = 752.19 , TOTAL = 3577.7 SECONDS ( 59.6 MIN) CPU UTILIZATION: STEP = 14.15%, TOTAL = 35.25% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1261.4 SECONDS ( 21.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 3577.9 SECONDS ( 59.6 MIN) CPU UTILIZATION: STEP = 97.44%, TOTAL = 35.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.01 , TOTAL = 1283.4 SECONDS ( 21.4 MIN) WALL CLOCK TIME: STEP = 72.23 , TOTAL = 3650.1 SECONDS ( 60.8 MIN) CPU UTILIZATION: STEP = 30.47%, TOTAL = 35.16% $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -274.3769065457 -1.448791601E-04 5.470590249E-03-5.838921559E-04 6.945820772E-05-7.822669697E-04 5.828981158E-05-2.930877033E-04 1.399116087E-05 1.848636378E-04 6.529393580E-05 2.058181013E-06 5.266695545E-05-1.252614791E-04-3.394396174E-04-2.018056446E-04 -6.229847118E-06-1.607847058E-03-5.315104050E-04 4.281983491E-04-2.161818547E-03 1.198232238E-03-1.243260659E-04-5.239813004E-04-2.317902257E-06 4.441868465E-06 -3.266788138E-05-3.033173540E-05 1.348882946E-04 2.617452116E-05-2.221002589E-04 1.446906745E-05-5.515454987E-05 5.490535124E-05 1.684208534E-04-1.031922199E-05 3.573618919E-05 2.474680047E-06 2.898138765E-05-2.459840896E-05-4.869225820E-05 -6.515914864E-06-1.066242475E-05 5.790460408E-05-5.316110123E-05 3.983785283E-05 -8.609932624E-06 4.898930084E-05 1.530180528E-05-2.219713727E-05-2.209338668E-05 4.042694668E-05-7.445117675E-05-3.651522573E-07-4.497865540E-05-3.325069057E-05 4.741435793E-06-8.104750716E-06-3.386447675E-05 8.029901139E-07-1.510675131E-05 -3.069993248E-05-6.985257702E-07-4.851693857E-06 4.807844316E-02 1.696451279E-03 8.679392442E-03 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.771155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 1283.5 SECONDS ( 21.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 3650.2 SECONDS ( 60.8 MIN) CPU UTILIZATION: STEP = 125.66%, TOTAL = 35.16% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98800E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6320 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6158 - H 18 Y, SHELL 86, AO 226 0.5975 - H 11 Y, SHELL 56, AO 167 0.5773 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5630 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5584 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5562 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 15 X, SHELL 74, AO 207 0.5531 - C 6 XY, SHELL 36, AO 136 0.5525 - H 7 X, SHELL 40, AO 142 0.5366 - C 2 XY, SHELL 12, AO 44 0.5358 - C 4 XY, SHELL 24, AO 90 0.5185 - C 5 XY, SHELL 30, AO 113 0.5169 - C 1 XY, SHELL 6, AO 21 0.4706 - H 16 Z, SHELL 78, AO 215 0.4698 - H 8 Z, SHELL 44, AO 150 0.4474 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4221 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4174 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4153 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4136 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4122 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4116 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4103 - C 1 Y, SHELL 2, AO 4 0.4094 - C 6 Z, SHELL 32, AO 120 0.4084 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3651 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 18 S, SHELL 83, AO 222 0.3113 - H 15 S, SHELL 71, AO 204 0.3108 - H 7 S, SHELL 37, AO 139 0.3093 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3061 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 10 Z, SHELL 52, AO 162 0.3057 - H 7 Z, SHELL 40, AO 144 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.2991 - C 6 YZ, SHELL 36, AO 138 0.2988 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2938 - C 2 XZ, SHELL 12, AO 45 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2409 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2406 - C 1 YZ, SHELL 6, AO 23 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2145 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1929 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1907 - H 7 Y, SHELL 40, AO 143 0.1694 - H 17 X, SHELL 82, AO 219 0.1596 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1585 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1381 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1347 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1324 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1196 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1092 - C 1 YY, SHELL 6, AO 19 0.1065 - C 6 XX, SHELL 36, AO 133 0.1041 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1027 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9533E-01 - C 3 Y, SHELL 15, AO 54 0.9387E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8170E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8067E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7871E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7637E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7269E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7099E-01 - C 1 Y, SHELL 3, AO 8 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6971E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6907E-01 - C 6 Z, SHELL 33, AO 124 0.6841E-01 - C 3 S, SHELL 15, AO 52 0.6801E-01 - C 1 X, SHELL 3, AO 7 0.6723E-01 - C 5 X, SHELL 27, AO 99 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6371E-01 - C 6 X, SHELL 33, AO 122 0.6165E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2319E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2291E-01 - H 7 S, SHELL 38, AO 140 0.2270E-01 - H 10 S, SHELL 50, AO 158 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2219E-01 - H 17 S, SHELL 80, AO 217 0.2211E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2158E-01 - C 12 Y, SHELL 61, AO 184 0.2156E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1680E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1510E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1491E-01 - C 6 Y, SHELL 34, AO 127 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1360E-01 - C 6 Z, SHELL 34, AO 128 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1349E-01 - C 5 Z, SHELL 28, AO 105 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1298E-01 - C 1 Y, SHELL 4, AO 12 0.1247E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1217E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1034E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9704E-02 - C 3 X, SHELL 16, AO 57 0.9443E-02 - C 3 Z, SHELL 16, AO 59 0.8644E-02 - H 20 S, SHELL 93, AO 236 0.8337E-02 - H 18 S, SHELL 85, AO 224 0.8240E-02 - H 15 S, SHELL 73, AO 206 0.8235E-02 - H 7 S, SHELL 39, AO 141 0.7618E-02 - H 17 S, SHELL 81, AO 218 0.6782E-02 - H 9 S, SHELL 47, AO 153 0.6773E-02 - H 13 S, SHELL 65, AO 194 0.6629E-02 - H 10 S, SHELL 51, AO 159 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5872E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5206E-02 - C 6 X, SHELL 35, AO 130 0.4864E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2294E-02 - C 6 S, SHELL 34, AO 125 0.2175E-02 - C 2 S, SHELL 10, AO 33 0.2168E-02 - C 4 S, SHELL 22, AO 79 0.2161E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1976E-02 - C 1 X, SHELL 5, AO 15 0.1950E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1626E-02 - C 2 X, SHELL 11, AO 38 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1238E-02 - C 4 Y, SHELL 23, AO 85 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1227E-02 - C 1 Y, SHELL 5, AO 16 0.1196E-02 - C 6 Z, SHELL 35, AO 132 0.1089E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9930E-03 - C 3 X, SHELL 17, AO 61 0.9195E-03 - C 2 Z, SHELL 11, AO 40 0.9155E-03 - C 4 Z, SHELL 23, AO 86 0.8511E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5966E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4369E-04 - C 2 S, SHELL 11, AO 37 0.4329E-04 - C 4 S, SHELL 23, AO 83 0.4324E-04 - C 1 S, SHELL 5, AO 14 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4081E-04 - C 6 S, SHELL 35, AO 129 0.3112E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350346144 70099 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.05 , TOTAL = 1293.5 SECONDS ( 21.6 MIN) WALL CLOCK TIME: STEP = 10.24 , TOTAL = 3660.4 SECONDS ( 61.0 MIN) CPU UTILIZATION: STEP = 98.08%, TOTAL = 35.34% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305062250 -273.305062250 0.004084374 0.000358708 0.000000000 1.000000000 2 1 0 -273.305074495 -0.000012245 0.001673105 0.000054823 0.000000000 1.000000000 3 2 0 -273.305075505 -0.000001010 0.000367733 0.000020402 0.000000000 1.000000000 4 3 0 -273.305075547 -0.000000042 0.000126988 0.000005924 0.000000000 1.000000000 5 4 0 -273.305075552 -0.000000005 0.000038508 0.000001189 0.000000000 1.000000000 6 5 0 -273.305075553 0.000000000 0.000005361 0.000000367 0.000000000 1.000000000 7 6 0 -273.305075553 0.000000000 0.000003832 0.000000207 0.000000000 1.000000000 8 7 0 -273.305075553 0.000000000 0.000001005 0.000000027 0.000000000 1.000000000 9 8 0 -273.305075553 0.000000000 0.000000168 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.46 SECONDS ( 1.94 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050755526 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.53 , TOTAL = 1311.1 SECONDS ( 21.9 MIN) WALL CLOCK TIME: STEP = 18.17 , TOTAL = 3678.6 SECONDS ( 61.3 MIN) CPU UTILIZATION: STEP = 96.50%, TOTAL = 35.64% Smallest alpha-alpha delta epsilon is: 0.48950121 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050755526 E(1)= 0.0 E(2)= -1.0718339512 E(MP2)= -274.3769095038 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.69 , TOTAL = 1339.8 SECONDS ( 22.3 MIN) WALL CLOCK TIME: STEP = 31.49 , TOTAL = 3710.1 SECONDS ( 61.8 MIN) CPU UTILIZATION: STEP = 91.11%, TOTAL = 36.11% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 45.08 , TOTAL = 1384.8 SECONDS ( 23.1 MIN) WALL CLOCK TIME: STEP = 1289.37 , TOTAL = 4999.4 SECONDS ( 83.3 MIN) CPU UTILIZATION: STEP = 3.50%, TOTAL = 27.70% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1385.0 SECONDS ( 23.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 4999.6 SECONDS ( 83.3 MIN) CPU UTILIZATION: STEP = 97.40%, TOTAL = 27.70% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.82 , TOTAL = 1406.8 SECONDS ( 23.4 MIN) WALL CLOCK TIME: STEP = 82.79 , TOTAL = 5082.4 SECONDS ( 84.7 MIN) CPU UTILIZATION: STEP = 26.36%, TOTAL = 27.68% $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -274.3769095038 3.852381345E-04-5.373482230E-04 4.970766019E-03 6.321750787E-04 2.241836899E-05 -1.407608857E-03 3.086444618E-05 5.590599094E-05-2.291060285E-04 6.803815109E-05 -3.313134019E-05 7.577048261E-05-6.067755968E-05 1.133699206E-04 7.877994071E-05 3.171359340E-05-5.409172548E-04-1.157142280E-03-2.266985525E-04 1.231299202E-03 -1.285453071E-03-8.029495843E-04-5.531357166E-05-7.200721148E-04-6.779288168E-05 -2.978507361E-05 4.883212039E-05 7.952810399E-05 2.891406519E-05-1.495244731E-04 6.101880499E-06 1.750740155E-05 5.106323309E-06 1.716180275E-04-1.358740343E-05 4.382075098E-05 6.247220121E-06 3.007461954E-05-2.392637778E-05-5.073462108E-05 -1.502140548E-05-7.806217513E-06 5.089112249E-05 3.902694459E-05-1.593343356E-05 -4.813162786E-06 3.399765134E-05 3.169182902E-05-3.380344483E-05-1.254356325E-04 -3.066983195E-05-1.206135745E-04-2.255048475E-04-1.877964769E-04-2.960506439E-05 1.952003861E-06-4.848614621E-06-3.384174905E-05 4.953099575E-06-2.571949688E-05 -3.088556464E-05-3.374515621E-06-9.160191016E-06 4.864006208E-02-3.596260399E-04 1.043745893E-02 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.194617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 1406.8 SECONDS ( 23.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 5082.4 SECONDS ( 84.7 MIN) CPU UTILIZATION: STEP = 85.49%, TOTAL = 27.68% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98248E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5773 - H 20 Y, SHELL 94, AO 238 0.5658 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5604 - H 9 Y, SHELL 48, AO 155 0.5582 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5558 - H 14 X, SHELL 70, AO 201 0.5549 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5357 - C 4 XY, SHELL 24, AO 90 0.5324 - C 2 XY, SHELL 12, AO 44 0.5190 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4708 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4423 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4149 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4137 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4123 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4117 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4082 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3653 - H 17 Z, SHELL 82, AO 221 0.3188 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3093 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 7 Z, SHELL 40, AO 144 0.3067 - H 10 Z, SHELL 52, AO 162 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3058 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3052 - H 9 S, SHELL 45, AO 151 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2984 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2956 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2902 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2893 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2438 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2420 - C 2 YZ, SHELL 12, AO 46 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2168 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1935 - H 10 Y, SHELL 52, AO 161 0.1934 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1572 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1566 - H 9 X, SHELL 48, AO 154 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1382 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1349 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1107 - C 2 YY, SHELL 12, AO 42 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1104 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1018 - C 2 XX, SHELL 12, AO 41 0.9544E-01 - C 3 Y, SHELL 15, AO 54 0.9457E-01 - C 6 Y, SHELL 33, AO 123 0.9030E-01 - C 12 S, SHELL 59, AO 174 0.8210E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8055E-01 - C 2 Z, SHELL 9, AO 32 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.7874E-01 - C 3 Z, SHELL 15, AO 55 0.7713E-01 - C 6 S, SHELL 33, AO 121 0.7700E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7642E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7518E-01 - C 2 S, SHELL 9, AO 29 0.7292E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7217E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6841E-01 - C 3 S, SHELL 15, AO 52 0.6830E-01 - C 2 X, SHELL 9, AO 30 0.6739E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6165E-01 - C 12 Y, SHELL 59, AO 176 0.3093E-01 - C 12 Y, SHELL 60, AO 180 0.2820E-01 - H 21 S, SHELL 96, AO 241 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2675E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2268E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.2116E-01 - H 9 S, SHELL 46, AO 152 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1658E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1485E-01 - C 2 X, SHELL 10, AO 34 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1357E-01 - C 1 Z, SHELL 4, AO 13 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1313E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1252E-01 - C 2 Z, SHELL 10, AO 36 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1131E-01 - C 2 Y, SHELL 10, AO 35 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1032E-01 - H 19 S, SHELL 89, AO 230 0.9667E-02 - C 3 X, SHELL 16, AO 57 0.9446E-02 - C 3 Z, SHELL 16, AO 59 0.8648E-02 - H 20 S, SHELL 93, AO 236 0.8334E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8231E-02 - H 7 S, SHELL 39, AO 141 0.7617E-02 - H 17 S, SHELL 81, AO 218 0.6766E-02 - H 13 S, SHELL 65, AO 194 0.6713E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6597E-02 - H 10 S, SHELL 51, AO 159 0.5877E-02 - H 11 S, SHELL 55, AO 165 0.5850E-02 - H 16 S, SHELL 77, AO 212 0.5849E-02 - H 8 S, SHELL 43, AO 147 0.5239E-02 - C 6 X, SHELL 35, AO 130 0.4857E-02 - C 12 Z, SHELL 61, AO 185 0.3685E-02 - C 12 S, SHELL 60, AO 178 0.2849E-02 - C 12 X, SHELL 61, AO 183 0.2300E-02 - C 6 S, SHELL 34, AO 125 0.2169E-02 - C 1 S, SHELL 4, AO 10 0.2168E-02 - C 2 S, SHELL 10, AO 33 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2153E-02 - C 5 S, SHELL 28, AO 102 0.1961E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1769E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1241E-02 - C 2 Y, SHELL 11, AO 39 0.1234E-02 - C 4 Y, SHELL 23, AO 85 0.1234E-02 - C 1 Y, SHELL 5, AO 16 0.1228E-02 - C 5 Y, SHELL 29, AO 108 0.1195E-02 - C 6 Z, SHELL 35, AO 132 0.1093E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9860E-03 - C 3 X, SHELL 17, AO 61 0.9304E-03 - C 2 Z, SHELL 11, AO 40 0.9162E-03 - C 4 Z, SHELL 23, AO 86 0.8591E-03 - C 6 Y, SHELL 35, AO 131 0.6910E-03 - C 3 Z, SHELL 17, AO 63 0.5962E-03 - C 3 Y, SHELL 17, AO 62 0.1333E-03 - C 12 S, SHELL 61, AO 182 0.4332E-04 - C 1 S, SHELL 5, AO 14 0.4329E-04 - C 2 S, SHELL 11, AO 37 0.4319E-04 - C 4 S, SHELL 23, AO 83 0.4296E-04 - C 5 S, SHELL 29, AO 106 0.4094E-04 - C 6 S, SHELL 35, AO 129 0.3114E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350397366 70109 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.23 , TOTAL = 1417.1 SECONDS ( 23.6 MIN) WALL CLOCK TIME: STEP = 10.49 , TOTAL = 5092.9 SECONDS ( 84.9 MIN) CPU UTILIZATION: STEP = 97.53%, TOTAL = 27.82% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305071464 -273.305071464 0.010700098 0.000309309 0.000000000 1.000000000 2 1 0 -273.305084993 -0.000013529 0.002343314 0.000078624 0.000000000 1.000000000 3 2 0 -273.305086265 -0.000001272 0.000940889 0.000022491 0.000000000 1.000000000 4 3 0 -273.305086319 -0.000000053 0.000100834 0.000008374 0.000000000 1.000000000 5 4 0 -273.305086325 -0.000000007 0.000080592 0.000001233 0.000000000 1.000000000 6 5 0 -273.305086325 0.000000000 0.000007390 0.000000371 0.000000000 1.000000000 7 6 0 -273.305086325 0.000000000 0.000005779 0.000000161 0.000000000 1.000000000 8 7 0 -273.305086325 0.000000000 0.000001670 0.000000026 0.000000000 1.000000000 9 8 0 -273.305086325 0.000000000 0.000000081 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.22 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050863254 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.35 , TOTAL = 1434.4 SECONDS ( 23.9 MIN) WALL CLOCK TIME: STEP = 18.45 , TOTAL = 5111.3 SECONDS ( 85.2 MIN) CPU UTILIZATION: STEP = 94.01%, TOTAL = 28.06% Smallest alpha-alpha delta epsilon is: 0.48896289 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050863254 E(1)= 0.0 E(2)= -1.0718190733 E(MP2)= -274.3769053987 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.50 , TOTAL = 1462.9 SECONDS ( 24.4 MIN) WALL CLOCK TIME: STEP = 102.62 , TOTAL = 5214.0 SECONDS ( 86.9 MIN) CPU UTILIZATION: STEP = 27.77%, TOTAL = 28.06% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 54.62 , TOTAL = 1517.5 SECONDS ( 25.3 MIN) WALL CLOCK TIME: STEP = 1324.00 , TOTAL = 6538.0 SECONDS ( 109.0 MIN) CPU UTILIZATION: STEP = 4.13%, TOTAL = 23.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1517.7 SECONDS ( 25.3 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 6538.1 SECONDS ( 109.0 MIN) CPU UTILIZATION: STEP = 96.65%, TOTAL = 23.21% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.71 , TOTAL = 1540.4 SECONDS ( 25.7 MIN) WALL CLOCK TIME: STEP = 64.79 , TOTAL = 6602.9 SECONDS ( 110.0 MIN) CPU UTILIZATION: STEP = 35.06%, TOTAL = 23.33% $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -274.3769053987 -1.374690955E-03 2.682886049E-05 4.991214664E-04 5.669690622E-03 1.395736147E-04 5.416437719E-04-9.109392656E-04 8.989115592E-05-1.064791120E-04 8.548070270E-05 -4.717485779E-05 7.390345894E-05-8.871553850E-05-2.463625691E-05-5.970957251E-05 1.639058740E-04 3.679724740E-05 1.420050283E-05 8.090934128E-05 1.989682390E-05 -3.917997095E-05-2.095794621E-04-2.029365120E-05 2.979655907E-04-2.764116027E-03 6.002172244E-05-8.870689557E-04-6.052410166E-04-3.178575935E-04-2.453252217E-04 3.346603353E-05-2.158575889E-04 1.546915258E-04 1.265127382E-04 2.526706678E-04 -1.542955470E-04 2.914764901E-06 2.173404011E-05-2.203303860E-05-4.995911507E-05 -1.900409703E-05-1.309494690E-05 5.544399810E-05-1.992138124E-05 9.699520204E-06 -6.378641020E-06 2.956559947E-05 2.833818633E-05-1.500945242E-05-8.004451256E-06 3.607576490E-05-5.836730886E-05-2.323322150E-05-6.986023884E-05-8.898535539E-05 1.039990548E-05-4.481562911E-05-2.725181060E-05 5.646816481E-06-1.258759466E-05 -1.909012801E-05 2.956645713E-06-1.189959631E-06 5.052126742E-02-5.580748575E-04 8.492495047E-03 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.369138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 1540.4 SECONDS ( 25.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6602.9 SECONDS ( 110.0 MIN) CPU UTILIZATION: STEP = 89.43%, TOTAL = 23.33% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.97226E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6279 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5972 - H 11 Y, SHELL 56, AO 167 0.5771 - H 20 Y, SHELL 94, AO 238 0.5651 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5613 - H 9 Y, SHELL 48, AO 155 0.5585 - H 10 X, SHELL 52, AO 160 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5558 - H 14 X, SHELL 70, AO 201 0.5545 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5542 - H 7 X, SHELL 40, AO 142 0.5540 - H 15 X, SHELL 74, AO 207 0.5357 - C 4 XY, SHELL 24, AO 90 0.5354 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4182 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4169 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4115 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4111 - C 3 X, SHELL 14, AO 49 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4110 - C 2 Z, SHELL 8, AO 28 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4077 - C 3 Y, SHELL 14, AO 50 0.4071 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 18 S, SHELL 83, AO 222 0.3113 - H 15 S, SHELL 71, AO 204 0.3113 - H 7 S, SHELL 37, AO 139 0.3105 - H 10 Z, SHELL 52, AO 162 0.3101 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3064 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3022 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2928 - C 3 YZ, SHELL 18, AO 69 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2437 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2416 - C 12 XZ, SHELL 62, AO 190 0.2414 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2180 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1953 - H 10 Y, SHELL 52, AO 161 0.1934 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1597 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1340 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1166 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1104 - C 4 YY, SHELL 24, AO 88 0.1104 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1102 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9458E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8154E-01 - C 1 Z, SHELL 3, AO 9 0.8056E-01 - C 2 Z, SHELL 9, AO 32 0.8020E-01 - C 4 Z, SHELL 21, AO 78 0.7833E-01 - C 3 Z, SHELL 15, AO 55 0.7711E-01 - C 6 S, SHELL 33, AO 121 0.7697E-01 - C 3 X, SHELL 15, AO 53 0.7642E-01 - C 1 S, SHELL 3, AO 6 0.7641E-01 - C 5 S, SHELL 27, AO 98 0.7542E-01 - C 2 S, SHELL 9, AO 29 0.7525E-01 - C 4 S, SHELL 21, AO 75 0.7289E-01 - C 2 Y, SHELL 9, AO 31 0.7263E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7014E-01 - C 12 X, SHELL 59, AO 175 0.6948E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6834E-01 - C 3 S, SHELL 15, AO 52 0.6725E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3085E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2299E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2219E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2157E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - C 12 Y, SHELL 61, AO 184 0.2152E-01 - H 13 S, SHELL 64, AO 193 0.2137E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1937E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1655E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1488E-01 - C 2 X, SHELL 10, AO 34 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1361E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1311E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1237E-01 - C 4 Z, SHELL 22, AO 82 0.1235E-01 - C 2 Z, SHELL 10, AO 36 0.1211E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1118E-01 - C 2 Y, SHELL 10, AO 35 0.1032E-01 - H 21 S, SHELL 97, AO 242 0.1032E-01 - H 19 S, SHELL 89, AO 230 0.9648E-02 - C 3 X, SHELL 16, AO 57 0.9400E-02 - C 3 Z, SHELL 16, AO 59 0.8652E-02 - H 20 S, SHELL 93, AO 236 0.8337E-02 - H 18 S, SHELL 85, AO 224 0.8241E-02 - H 15 S, SHELL 73, AO 206 0.8237E-02 - H 7 S, SHELL 39, AO 141 0.7623E-02 - H 17 S, SHELL 81, AO 218 0.6773E-02 - H 9 S, SHELL 47, AO 153 0.6769E-02 - H 13 S, SHELL 65, AO 194 0.6652E-02 - H 10 S, SHELL 51, AO 159 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.5873E-02 - H 11 S, SHELL 55, AO 165 0.5853E-02 - H 8 S, SHELL 43, AO 147 0.5849E-02 - H 16 S, SHELL 77, AO 212 0.5231E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3682E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2300E-02 - C 6 S, SHELL 34, AO 125 0.2163E-02 - C 4 S, SHELL 22, AO 79 0.2155E-02 - C 2 S, SHELL 10, AO 33 0.2152E-02 - C 1 S, SHELL 4, AO 10 0.2152E-02 - C 5 S, SHELL 28, AO 102 0.1948E-02 - C 5 X, SHELL 29, AO 107 0.1948E-02 - C 1 X, SHELL 5, AO 15 0.1753E-02 - C 3 S, SHELL 16, AO 56 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1591E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1234E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1084E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9859E-03 - C 3 X, SHELL 17, AO 61 0.9142E-03 - C 4 Z, SHELL 23, AO 86 0.9027E-03 - C 2 Z, SHELL 11, AO 40 0.8583E-03 - C 6 Y, SHELL 35, AO 131 0.6865E-03 - C 3 Z, SHELL 17, AO 63 0.5938E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4323E-04 - C 4 S, SHELL 23, AO 83 0.4294E-04 - C 1 S, SHELL 5, AO 14 0.4292E-04 - C 5 S, SHELL 29, AO 106 0.4289E-04 - C 2 S, SHELL 11, AO 37 0.4101E-04 - C 6 S, SHELL 35, AO 129 0.3084E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350448330 70120 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.98 , TOTAL = 1550.4 SECONDS ( 25.8 MIN) WALL CLOCK TIME: STEP = 10.13 , TOTAL = 6613.1 SECONDS ( 110.2 MIN) CPU UTILIZATION: STEP = 98.56%, TOTAL = 23.44% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304986391 -273.304986391 0.003304418 0.000375544 0.000000000 1.000000000 2 1 0 -273.304999159 -0.000012768 0.003760774 0.000068535 0.000000000 1.000000000 3 2 0 -273.305000231 -0.000001072 0.000760663 0.000019153 0.000000000 1.000000000 4 3 0 -273.305000282 -0.000000051 0.000173806 0.000008183 0.000000000 1.000000000 5 4 0 -273.305000288 -0.000000006 0.000063666 0.000002214 0.000000000 1.000000000 6 5 0 -273.305000288 0.000000000 0.000012856 0.000000567 0.000000000 1.000000000 7 6 0 -273.305000289 0.000000000 0.000005166 0.000000149 0.000000000 1.000000000 8 7 0 -273.305000289 0.000000000 0.000000959 0.000000039 0.000000000 1.000000000 9 8 0 -273.305000289 0.000000000 0.000000151 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 178.68 SECONDS ( 19.85 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050002885 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 178.76 , TOTAL = 1729.2 SECONDS ( 28.8 MIN) WALL CLOCK TIME: STEP = 311.79 , TOTAL = 6924.8 SECONDS ( 115.4 MIN) CPU UTILIZATION: STEP = 57.33%, TOTAL = 24.97% Smallest alpha-alpha delta epsilon is: 0.48878993 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050002885 E(1)= 0.0 E(2)= -1.0719065989 E(MP2)= -274.3769068875 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.52 , TOTAL = 1757.7 SECONDS ( 29.3 MIN) WALL CLOCK TIME: STEP = 60.40 , TOTAL = 6985.3 SECONDS ( 116.4 MIN) CPU UTILIZATION: STEP = 47.21%, TOTAL = 25.16% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 64.76 , TOTAL = 1822.4 SECONDS ( 30.4 MIN) WALL CLOCK TIME: STEP = 1200.44 , TOTAL = 8185.7 SECONDS ( 136.4 MIN) CPU UTILIZATION: STEP = 5.39%, TOTAL = 22.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1822.6 SECONDS ( 30.4 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 8185.8 SECONDS ( 136.4 MIN) CPU UTILIZATION: STEP = 95.33%, TOTAL = 22.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.21 , TOTAL = 1845.8 SECONDS ( 30.8 MIN) WALL CLOCK TIME: STEP = 65.35 , TOTAL = 8251.2 SECONDS ( 137.5 MIN) CPU UTILIZATION: STEP = 35.52%, TOTAL = 22.37% $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -274.3769068875 -7.356191227E-05-7.861960153E-04-7.042516895E-05 1.646041067E-04 5.394965176E-03 6.131183495E-04-6.882681078E-06-1.531970922E-03 4.762193111E-04 9.359235592E-05 -3.484756136E-04 2.008469765E-04-7.517830927E-05-7.211065783E-06-4.733914085E-05 3.267443994E-04 1.460569183E-05-2.257950949E-04-1.385313662E-04 2.783828030E-05 2.312871608E-04-1.283659625E-05-3.816876299E-05 3.263598845E-05 9.469094867E-05 -5.173386084E-04-2.401877328E-06-3.866811444E-04-2.149268441E-03-1.187723964E-03 2.364616947E-05-1.730389652E-05 1.841619596E-05 2.089657620E-04-3.247073334E-05 6.854173454E-05 6.087208393E-06 4.451189746E-05-1.115857102E-05-5.471627199E-05 -4.472775069E-05-3.834107585E-05 5.134007757E-05-1.282748317E-05 1.479232502E-05 -6.632864628E-06 2.865899097E-05 2.837205936E-05-1.878359084E-05 1.101674472E-05 5.406295080E-05-6.652794831E-05-5.624785244E-05-9.156491459E-05-4.462973947E-05 1.063792850E-05-2.087266948E-05-4.014499054E-05 1.845032011E-06-1.980807746E-05 -4.456361357E-05 8.127405972E-06-2.286249727E-05 4.743355764E-02 1.835118761E-03 9.299390201E-03 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.489289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 1845.8 SECONDS ( 30.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 8251.2 SECONDS ( 137.5 MIN) CPU UTILIZATION: STEP = 88.07%, TOTAL = 22.37% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98923E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6281 - H 19 X, SHELL 90, AO 231 0.6280 - H 21 X, SHELL 98, AO 243 0.6162 - H 18 Y, SHELL 86, AO 226 0.5980 - H 11 Y, SHELL 56, AO 167 0.5773 - H 20 Y, SHELL 94, AO 238 0.5674 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5624 - H 9 Y, SHELL 48, AO 155 0.5579 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5572 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5547 - C 12 XY, SHELL 62, AO 189 0.5541 - C 6 XY, SHELL 36, AO 136 0.5540 - H 15 X, SHELL 74, AO 207 0.5537 - H 7 X, SHELL 40, AO 142 0.5370 - C 2 XY, SHELL 12, AO 44 0.5358 - C 4 XY, SHELL 24, AO 90 0.5185 - C 5 XY, SHELL 30, AO 113 0.5176 - C 1 XY, SHELL 6, AO 21 0.4706 - H 16 Z, SHELL 78, AO 215 0.4705 - H 8 Z, SHELL 44, AO 150 0.4479 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4164 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4142 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4128 - C 1 Z, SHELL 2, AO 5 0.4128 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4113 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 1 Y, SHELL 2, AO 4 0.4108 - C 2 Z, SHELL 8, AO 28 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4086 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3188 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3113 - H 15 S, SHELL 71, AO 204 0.3113 - H 18 S, SHELL 83, AO 222 0.3113 - H 7 S, SHELL 37, AO 139 0.3098 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 10 Z, SHELL 52, AO 162 0.3066 - H 15 Z, SHELL 74, AO 209 0.3065 - H 7 Z, SHELL 40, AO 144 0.3062 - H 13 S, SHELL 63, AO 192 0.3059 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2964 - C 3 YZ, SHELL 18, AO 69 0.2940 - C 1 XZ, SHELL 6, AO 22 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2891 - C 2 XZ, SHELL 12, AO 45 0.2635 - H 18 X, SHELL 86, AO 225 0.2440 - H 11 Z, SHELL 56, AO 168 0.2425 - C 2 YZ, SHELL 12, AO 46 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2168 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2006 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1956 - H 10 Y, SHELL 52, AO 161 0.1934 - H 15 Y, SHELL 74, AO 208 0.1933 - H 7 Y, SHELL 40, AO 143 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1580 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1371 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1338 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1175 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1115 - C 2 YY, SHELL 12, AO 42 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1032 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1018 - C 2 XX, SHELL 12, AO 41 0.9597E-01 - C 3 Y, SHELL 15, AO 54 0.9454E-01 - C 6 Y, SHELL 33, AO 123 0.9030E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8109E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8006E-01 - C 2 Z, SHELL 9, AO 32 0.7882E-01 - C 3 Z, SHELL 15, AO 55 0.7712E-01 - C 6 S, SHELL 33, AO 121 0.7706E-01 - C 3 X, SHELL 15, AO 53 0.7642E-01 - C 1 S, SHELL 3, AO 6 0.7641E-01 - C 5 S, SHELL 27, AO 98 0.7535E-01 - C 2 S, SHELL 9, AO 29 0.7527E-01 - C 4 S, SHELL 21, AO 75 0.7384E-01 - C 2 Y, SHELL 9, AO 31 0.7266E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7210E-01 - C 1 Y, SHELL 3, AO 8 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6853E-01 - C 2 X, SHELL 9, AO 30 0.6841E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6691E-01 - C 1 X, SHELL 3, AO 7 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6165E-01 - C 12 Y, SHELL 59, AO 176 0.3092E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2309E-01 - H 7 S, SHELL 38, AO 140 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2219E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2197E-01 - H 8 S, SHELL 42, AO 146 0.2156E-01 - C 12 Y, SHELL 61, AO 184 0.2152E-01 - H 13 S, SHELL 64, AO 193 0.2141E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2131E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1656E-01 - C 5 X, SHELL 28, AO 103 0.1646E-01 - C 1 X, SHELL 4, AO 11 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1496E-01 - C 6 Y, SHELL 34, AO 127 0.1482E-01 - C 2 X, SHELL 10, AO 34 0.1408E-01 - C 6 X, SHELL 34, AO 126 0.1361E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1344E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1239E-01 - C 2 Z, SHELL 10, AO 36 0.1221E-01 - C 3 Y, SHELL 16, AO 58 0.1132E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9456E-02 - C 3 Z, SHELL 16, AO 59 0.8660E-02 - H 20 S, SHELL 93, AO 236 0.8329E-02 - H 18 S, SHELL 85, AO 224 0.8242E-02 - H 15 S, SHELL 73, AO 206 0.8217E-02 - H 7 S, SHELL 39, AO 141 0.7620E-02 - H 17 S, SHELL 81, AO 218 0.6767E-02 - H 13 S, SHELL 65, AO 194 0.6752E-02 - H 9 S, SHELL 47, AO 153 0.6635E-02 - H 10 S, SHELL 51, AO 159 0.6614E-02 - H 14 S, SHELL 69, AO 200 0.5885E-02 - H 11 S, SHELL 55, AO 165 0.5849E-02 - H 16 S, SHELL 77, AO 212 0.5842E-02 - H 8 S, SHELL 43, AO 147 0.5223E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3686E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2301E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2153E-02 - C 5 S, SHELL 28, AO 102 0.2145E-02 - C 1 S, SHELL 4, AO 10 0.1949E-02 - C 5 X, SHELL 29, AO 107 0.1928E-02 - C 1 X, SHELL 5, AO 15 0.1772E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1588E-02 - C 2 X, SHELL 11, AO 38 0.1241E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1229E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1078E-02 - C 1 Z, SHELL 5, AO 17 0.9906E-03 - C 3 X, SHELL 17, AO 61 0.9162E-03 - C 4 Z, SHELL 23, AO 86 0.9130E-03 - C 2 Z, SHELL 11, AO 40 0.8572E-03 - C 6 Y, SHELL 35, AO 131 0.6930E-03 - C 3 Z, SHELL 17, AO 63 0.6010E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4309E-04 - C 2 S, SHELL 11, AO 37 0.4291E-04 - C 5 S, SHELL 29, AO 106 0.4266E-04 - C 1 S, SHELL 5, AO 14 0.4098E-04 - C 6 S, SHELL 35, AO 129 0.3121E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350407620 70111 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.05 , TOTAL = 1855.9 SECONDS ( 30.9 MIN) WALL CLOCK TIME: STEP = 10.16 , TOTAL = 8261.4 SECONDS ( 137.7 MIN) CPU UTILIZATION: STEP = 98.88%, TOTAL = 22.46% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305024526 -273.305024526 0.004791925 0.000362192 0.000000000 1.000000000 2 1 0 -273.305037215 -0.000012689 0.003578454 0.000060381 0.000000000 1.000000000 3 2 0 -273.305038271 -0.000001055 0.000552008 0.000024094 0.000000000 1.000000000 4 3 0 -273.305038322 -0.000000051 0.000172755 0.000005725 0.000000000 1.000000000 5 4 0 -273.305038328 -0.000000006 0.000059382 0.000001186 0.000000000 1.000000000 6 5 0 -273.305038328 0.000000000 0.000007741 0.000000279 0.000000000 1.000000000 7 6 0 -273.305038328 0.000000000 0.000002898 0.000000127 0.000000000 1.000000000 8 7 0 -273.305038328 0.000000000 0.000001186 0.000000023 0.000000000 1.000000000 9 8 0 -273.305038328 0.000000000 0.000000322 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.33 SECONDS ( 1.93 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050383281 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.41 , TOTAL = 1873.3 SECONDS ( 31.2 MIN) WALL CLOCK TIME: STEP = 18.11 , TOTAL = 8279.5 SECONDS ( 138.0 MIN) CPU UTILIZATION: STEP = 96.12%, TOTAL = 22.63% Smallest alpha-alpha delta epsilon is: 0.48824573 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050383281 E(1)= 0.0 E(2)= -1.0718695877 E(MP2)= -274.3769079159 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.02 , TOTAL = 1902.3 SECONDS ( 31.7 MIN) WALL CLOCK TIME: STEP = 27.87 , TOTAL = 8307.4 SECONDS ( 138.5 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 22.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.41 , TOTAL = 1927.7 SECONDS ( 32.1 MIN) WALL CLOCK TIME: STEP = 115.48 , TOTAL = 8422.8 SECONDS ( 140.4 MIN) CPU UTILIZATION: STEP = 22.01%, TOTAL = 22.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1927.8 SECONDS ( 32.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8423.0 SECONDS ( 140.4 MIN) CPU UTILIZATION: STEP = 98.22%, TOTAL = 22.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.50 , TOTAL = 1949.3 SECONDS ( 32.5 MIN) WALL CLOCK TIME: STEP = 21.12 , TOTAL = 8444.1 SECONDS ( 140.7 MIN) CPU UTILIZATION: STEP = 101.80%, TOTAL = 23.09% $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -274.3769079159 4.807472186E-04 2.712472734E-05-1.565748290E-03 4.985488321E-04 6.223746938E-04 5.167595344E-03-1.289216447E-04 4.833602975E-04-1.185230286E-03 8.000733949E-05 -1.600219269E-04 1.925249532E-04-8.204044529E-05-2.007437966E-05-4.663082075E-05 2.707874958E-04-5.098050447E-05-1.725333687E-04 1.956839155E-04 7.335519563E-07 -1.400076190E-04-7.570690608E-05-3.060099681E-05 1.148083546E-04-8.510010336E-04 -1.581365700E-05-7.927980627E-04-2.934916446E-04-1.177324682E-03-1.305416729E-03 -2.597881685E-05 2.110456751E-04-1.265948241E-04 1.179809380E-04 1.439339384E-04 -8.517803201E-05 6.247453073E-06 2.665147521E-05-1.985007989E-05-5.461847320E-05 -6.530854502E-05-2.686695515E-05 5.590946816E-05-1.128499922E-05 6.221661971E-06 -5.475392372E-06 2.946743902E-05 2.546559997E-05-1.736837697E-05 1.467312119E-05 5.379744106E-05-6.604006246E-05-2.897020957E-05-5.955941561E-05-5.871375723E-05 -7.171261481E-07-1.751678150E-05-2.365304767E-05-3.390597739E-06-1.200287582E-05 -2.290305987E-05 5.122705236E-06-4.479214596E-06 4.844477083E-02 6.709210301E-05 1.060343024E-02 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.915927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 1949.4 SECONDS ( 32.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 8444.1 SECONDS ( 140.7 MIN) CPU UTILIZATION: STEP = 133.62%, TOTAL = 23.09% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.99354E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6284 - H 21 X, SHELL 98, AO 243 0.6283 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5949 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5675 - C 3 XY, SHELL 18, AO 67 0.5626 - H 13 Y, SHELL 66, AO 196 0.5626 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5556 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5363 - C 4 XY, SHELL 24, AO 90 0.5362 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4471 - H 13 Z, SHELL 66, AO 197 0.4471 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4186 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4120 - C 4 Y, SHELL 20, AO 73 0.4120 - C 2 Y, SHELL 8, AO 27 0.4120 - C 3 X, SHELL 14, AO 49 0.4112 - C 12 X, SHELL 58, AO 171 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3188 - H 19 S, SHELL 87, AO 228 0.3188 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3016 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2944 - C 3 YZ, SHELL 18, AO 69 0.2913 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2894 - H 19 Z, SHELL 90, AO 233 0.2894 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2432 - C 12 XZ, SHELL 62, AO 190 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2405 - C 4 YZ, SHELL 24, AO 92 0.2404 - C 2 YZ, SHELL 12, AO 46 0.2400 - H 11 Z, SHELL 56, AO 168 0.2175 - C 3 XZ, SHELL 18, AO 68 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2144 - H 11 X, SHELL 56, AO 166 0.2085 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2006 - H 19 Y, SHELL 90, AO 232 0.1971 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1465 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1339 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 12 XX, SHELL 62, AO 186 0.1169 - C 3 YY, SHELL 18, AO 65 0.1107 - C 3 XX, SHELL 18, AO 64 0.1106 - C 12 YY, SHELL 62, AO 187 0.1104 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9509E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8019E-01 - C 4 Z, SHELL 21, AO 78 0.8018E-01 - C 2 Z, SHELL 9, AO 32 0.7813E-01 - C 3 Z, SHELL 15, AO 55 0.7718E-01 - C 6 S, SHELL 33, AO 121 0.7711E-01 - C 3 X, SHELL 15, AO 53 0.7649E-01 - C 5 S, SHELL 27, AO 98 0.7649E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7258E-01 - C 4 Y, SHELL 21, AO 77 0.7258E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7069E-01 - C 12 X, SHELL 59, AO 175 0.6939E-01 - C 4 X, SHELL 21, AO 76 0.6939E-01 - C 2 X, SHELL 9, AO 30 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6829E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6549E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6168E-01 - C 12 Y, SHELL 59, AO 176 0.3094E-01 - C 12 Y, SHELL 60, AO 180 0.2820E-01 - H 19 S, SHELL 88, AO 229 0.2820E-01 - H 21 S, SHELL 96, AO 241 0.2675E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2202E-01 - H 16 S, SHELL 76, AO 211 0.2202E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - C 12 Z, SHELL 60, AO 181 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 X, SHELL 60, AO 179 0.1916E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1502E-01 - C 4 X, SHELL 22, AO 80 0.1501E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1365E-01 - C 6 Z, SHELL 34, AO 128 0.1352E-01 - C 5 Z, SHELL 28, AO 105 0.1352E-01 - C 1 Z, SHELL 4, AO 13 0.1313E-01 - C 1 Y, SHELL 4, AO 12 0.1313E-01 - C 5 Y, SHELL 28, AO 104 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1240E-01 - C 2 Z, SHELL 10, AO 36 0.1218E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1034E-01 - H 19 S, SHELL 89, AO 230 0.1034E-01 - H 21 S, SHELL 97, AO 242 0.9818E-02 - C 3 X, SHELL 16, AO 57 0.9434E-02 - C 3 Z, SHELL 16, AO 59 0.8667E-02 - H 20 S, SHELL 93, AO 236 0.8330E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 7 S, SHELL 39, AO 141 0.8247E-02 - H 15 S, SHELL 73, AO 206 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5860E-02 - H 11 S, SHELL 55, AO 165 0.5853E-02 - H 8 S, SHELL 43, AO 147 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5224E-02 - C 6 X, SHELL 35, AO 130 0.4922E-02 - C 12 Z, SHELL 61, AO 185 0.3723E-02 - C 12 S, SHELL 60, AO 178 0.2891E-02 - C 12 X, SHELL 61, AO 183 0.2310E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2159E-02 - C 5 S, SHELL 28, AO 102 0.2159E-02 - C 1 S, SHELL 4, AO 10 0.1949E-02 - C 1 X, SHELL 5, AO 15 0.1949E-02 - C 5 X, SHELL 29, AO 107 0.1768E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 4 X, SHELL 23, AO 84 0.1605E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1232E-02 - C 1 Y, SHELL 5, AO 16 0.1232E-02 - C 5 Y, SHELL 29, AO 108 0.1199E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1009E-02 - C 3 X, SHELL 17, AO 61 0.9127E-03 - C 4 Z, SHELL 23, AO 86 0.9127E-03 - C 2 Z, SHELL 11, AO 40 0.8587E-03 - C 6 Y, SHELL 35, AO 131 0.7000E-03 - C 3 Z, SHELL 17, AO 63 0.5985E-03 - C 3 Y, SHELL 17, AO 62 0.1361E-03 - C 12 S, SHELL 61, AO 182 0.4328E-04 - C 4 S, SHELL 23, AO 83 0.4328E-04 - C 2 S, SHELL 11, AO 37 0.4301E-04 - C 5 S, SHELL 29, AO 106 0.4301E-04 - C 1 S, SHELL 5, AO 14 0.4103E-04 - C 6 S, SHELL 35, AO 129 0.3119E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350359529 70102 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.06 , TOTAL = 1959.5 SECONDS ( 32.7 MIN) WALL CLOCK TIME: STEP = 10.25 , TOTAL = 8454.4 SECONDS ( 140.9 MIN) CPU UTILIZATION: STEP = 98.19%, TOTAL = 23.18% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305081265 -273.305081265 0.006210939 0.000526434 0.000000000 1.000000000 2 1 0 -273.305095303 -0.000014038 0.001459762 0.000111315 0.000000000 1.000000000 3 2 0 -273.305096532 -0.000001229 0.000566483 0.000025706 0.000000000 1.000000000 4 3 0 -273.305096590 -0.000000057 0.000046604 0.000008485 0.000000000 1.000000000 5 4 0 -273.305096596 -0.000000006 0.000029676 0.000002374 0.000000000 1.000000000 6 5 0 -273.305096597 0.000000000 0.000012314 0.000000594 0.000000000 1.000000000 7 6 0 -273.305096597 0.000000000 0.000002309 0.000000215 0.000000000 1.000000000 8 7 0 -273.305096597 0.000000000 0.000000680 0.000000057 0.000000000 1.000000000 9 8 0 -273.305096597 0.000000000 0.000000165 0.000000014 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.21 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050965967 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.27 , TOTAL = 1976.7 SECONDS ( 32.9 MIN) WALL CLOCK TIME: STEP = 17.50 , TOTAL = 8471.9 SECONDS ( 141.2 MIN) CPU UTILIZATION: STEP = 98.66%, TOTAL = 23.33% Smallest alpha-alpha delta epsilon is: 0.48927993 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050965967 E(1)= 0.0 E(2)= -1.0718105931 E(MP2)= -274.3769071898 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.72 , TOTAL = 2005.4 SECONDS ( 33.4 MIN) WALL CLOCK TIME: STEP = 27.95 , TOTAL = 8499.8 SECONDS ( 141.7 MIN) CPU UTILIZATION: STEP = 102.76%, TOTAL = 23.59% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.98 , TOTAL = 2030.4 SECONDS ( 33.8 MIN) WALL CLOCK TIME: STEP = 94.56 , TOTAL = 8594.4 SECONDS ( 143.2 MIN) CPU UTILIZATION: STEP = 26.41%, TOTAL = 23.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 2030.6 SECONDS ( 33.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8594.5 SECONDS ( 143.2 MIN) CPU UTILIZATION: STEP = 96.94%, TOTAL = 23.63% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.48 , TOTAL = 2052.0 SECONDS ( 34.2 MIN) WALL CLOCK TIME: STEP = 21.03 , TOTAL = 8615.6 SECONDS ( 143.6 MIN) CPU UTILIZATION: STEP = 102.14%, TOTAL = 23.82% $VIB IVIB= 1 IATOM= 3 ICOORD= 1 E= -274.3769071898 -4.491616873E-05-1.722619788E-04 5.746316511E-05-7.475563750E-04 1.124025950E-04 2.616429620E-05 5.457321465E-03 3.238256258E-06-6.571648239E-04-7.412790000E-04 -1.037187955E-04 2.920213101E-05-4.550681827E-05 1.616092598E-04 6.785529096E-05 1.419623172E-04 9.132805183E-06 1.057108532E-05 2.058574098E-05 1.341678523E-05 5.682702352E-05-9.136647869E-06-3.914292570E-05 2.330353915E-05-3.004311597E-05 2.408877472E-04-2.072916313E-04-6.358046440E-05-2.868958742E-05 1.304138527E-05 -1.910607433E-03-4.897764060E-06 1.320914067E-03-1.509635236E-03-8.719574355E-06 -4.455867580E-04-2.856541489E-05-2.383921685E-04-2.104571263E-04-5.883010020E-05 3.068336454E-05 1.471713483E-05 2.204748038E-05-1.396691675E-05 5.370343243E-05 -1.000821919E-05 3.709516201E-05 2.400631587E-05-2.113159046E-05 7.150139882E-07 5.088388270E-05-6.224206172E-05-2.028869792E-06-5.228393713E-05-5.085568988E-05 -5.894121482E-06-5.755889930E-06-2.582054080E-04 3.993859785E-07-1.655922106E-04 -4.981725961E-05 8.132327576E-06-4.520371372E-06 5.110133929E-02-1.669018653E-04 1.014007880E-02 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.010094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2052.1 SECONDS ( 34.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8615.6 SECONDS ( 143.6 MIN) CPU UTILIZATION: STEP = 44.76%, TOTAL = 23.82% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98549E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6283 - H 21 X, SHELL 98, AO 243 0.6277 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5631 - H 9 Y, SHELL 48, AO 155 0.5627 - H 13 Y, SHELL 66, AO 196 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5561 - H 10 X, SHELL 52, AO 160 0.5557 - H 14 X, SHELL 70, AO 201 0.5545 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5366 - C 2 XY, SHELL 12, AO 44 0.5349 - C 4 XY, SHELL 24, AO 90 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4475 - H 9 Z, SHELL 48, AO 156 0.4471 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4171 - C 2 X, SHELL 8, AO 26 0.4169 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4126 - C 2 Y, SHELL 8, AO 27 0.4117 - C 4 Y, SHELL 20, AO 73 0.4116 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4108 - C 4 Z, SHELL 20, AO 74 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 15 S, SHELL 71, AO 204 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 10 Z, SHELL 52, AO 162 0.3055 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2913 - C 2 XZ, SHELL 12, AO 45 0.2912 - H 20 Z, SHELL 94, AO 239 0.2910 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 21 Z, SHELL 98, AO 245 0.2893 - H 19 Z, SHELL 90, AO 233 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 2 YZ, SHELL 12, AO 46 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2392 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1929 - H 10 Y, SHELL 52, AO 161 0.1926 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1596 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1345 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1340 - C 4 ZZ, SHELL 24, AO 89 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1108 - C 2 YY, SHELL 12, AO 42 0.1106 - C 12 YY, SHELL 62, AO 187 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1101 - C 4 YY, SHELL 24, AO 88 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9529E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 1 Z, SHELL 3, AO 9 0.8154E-01 - C 5 Z, SHELL 27, AO 101 0.8057E-01 - C 2 Z, SHELL 9, AO 32 0.7984E-01 - C 4 Z, SHELL 21, AO 78 0.7869E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7310E-01 - C 2 Y, SHELL 9, AO 31 0.7219E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6943E-01 - C 2 X, SHELL 9, AO 30 0.6933E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6723E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2267E-01 - H 10 S, SHELL 50, AO 158 0.2264E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2155E-01 - H 9 S, SHELL 46, AO 152 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2151E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1506E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1492E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1311E-01 - C 1 Y, SHELL 4, AO 12 0.1308E-01 - C 5 Y, SHELL 28, AO 104 0.1245E-01 - C 2 Z, SHELL 10, AO 36 0.1237E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1125E-01 - C 2 Y, SHELL 10, AO 35 0.1117E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9434E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8250E-02 - H 7 S, SHELL 39, AO 141 0.8241E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6780E-02 - H 9 S, SHELL 47, AO 153 0.6761E-02 - H 13 S, SHELL 65, AO 194 0.6617E-02 - H 10 S, SHELL 51, AO 159 0.6607E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5854E-02 - H 8 S, SHELL 43, AO 147 0.5849E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2178E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.2152E-02 - C 4 S, SHELL 22, AO 79 0.1954E-02 - C 1 X, SHELL 5, AO 15 0.1950E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1609E-02 - C 2 X, SHELL 11, AO 38 0.1597E-02 - C 4 X, SHELL 23, AO 84 0.1249E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1224E-02 - C 4 Y, SHELL 23, AO 85 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1084E-02 - C 1 Z, SHELL 5, AO 17 0.1081E-02 - C 5 Z, SHELL 29, AO 109 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9222E-03 - C 2 Z, SHELL 11, AO 40 0.9092E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4361E-04 - C 2 S, SHELL 11, AO 37 0.4306E-04 - C 1 S, SHELL 5, AO 14 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4282E-04 - C 4 S, SHELL 23, AO 83 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350848456 70200 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.14 , TOTAL = 2062.2 SECONDS ( 34.4 MIN) WALL CLOCK TIME: STEP = 10.18 , TOTAL = 8625.8 SECONDS ( 143.8 MIN) CPU UTILIZATION: STEP = 99.62%, TOTAL = 23.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305038038 -273.305038038 0.037821485 0.000594467 0.000000000 1.000000000 2 1 0 -273.305051634 -0.000013596 0.008704592 0.000087238 0.000000000 1.000000000 3 2 0 -273.305052610 -0.000000976 0.001214837 0.000028308 0.000000000 1.000000000 4 3 0 -273.305052660 -0.000000050 0.000427816 0.000007338 0.000000000 1.000000000 5 4 0 -273.305052664 -0.000000004 0.000050136 0.000001621 0.000000000 1.000000000 6 5 0 -273.305052664 0.000000000 0.000013323 0.000000465 0.000000000 1.000000000 7 6 0 -273.305052665 0.000000000 0.000006515 0.000000103 0.000000000 1.000000000 8 7 0 -273.305052665 0.000000000 0.000000846 0.000000036 0.000000000 1.000000000 9 8 0 -273.305052665 0.000000000 0.000000581 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.66 SECONDS ( 1.96 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050526645 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.74 , TOTAL = 2079.9 SECONDS ( 34.7 MIN) WALL CLOCK TIME: STEP = 18.18 , TOTAL = 8644.0 SECONDS ( 144.1 MIN) CPU UTILIZATION: STEP = 97.54%, TOTAL = 24.06% Smallest alpha-alpha delta epsilon is: 0.48864450 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050526645 E(1)= 0.0 E(2)= -1.0718569196 E(MP2)= -274.3769095841 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.49 , TOTAL = 2108.4 SECONDS ( 35.1 MIN) WALL CLOCK TIME: STEP = 28.37 , TOTAL = 8672.3 SECONDS ( 144.5 MIN) CPU UTILIZATION: STEP = 100.39%, TOTAL = 24.31% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 33.87 , TOTAL = 2142.3 SECONDS ( 35.7 MIN) WALL CLOCK TIME: STEP = 104.18 , TOTAL = 8776.5 SECONDS ( 146.3 MIN) CPU UTILIZATION: STEP = 32.51%, TOTAL = 24.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 2142.4 SECONDS ( 35.7 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 8776.7 SECONDS ( 146.3 MIN) CPU UTILIZATION: STEP = 95.76%, TOTAL = 24.41% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.53 , TOTAL = 2164.0 SECONDS ( 36.1 MIN) WALL CLOCK TIME: STEP = 21.31 , TOTAL = 8798.0 SECONDS ( 146.6 MIN) CPU UTILIZATION: STEP = 101.04%, TOTAL = 24.60% $VIB IVIB= 1 IATOM= 3 ICOORD= 2 E= -274.3769095841 -1.228666120E-04 3.304125935E-05-1.655609791E-05 1.489306206E-04-1.471990652E-03 5.276381321E-04-9.616701797E-05 4.774858779E-03-1.510354318E-05-1.871733455E-05 -1.557786274E-03-4.374710377E-04-3.937042429E-05-1.923113369E-05-1.108050228E-04 1.333012348E-04 1.458589770E-05 2.669943031E-05 6.611993245E-05 2.661708278E-05 -8.158387552E-06-9.001815533E-07-3.296027780E-05 2.486709416E-05-1.149189330E-05 -5.285852719E-05-1.799595262E-05-2.179668892E-05-2.207222175E-04 1.642324067E-04 1.473343906E-05-4.656213112E-04 8.070635729E-06 1.699663664E-04-7.713267165E-04 3.558768224E-05 1.803889798E-05 6.041972852E-06-2.447702189E-05-8.656600161E-05 -2.473462249E-04-1.776296919E-04 4.183178500E-05-5.856532852E-06 2.963148071E-05 -1.362948072E-05 2.977564430E-05 2.965493964E-05-2.288280328E-05-2.358150381E-06 4.854156039E-05-6.328092537E-05-9.454224219E-06-5.126963731E-05 2.164739006E-04 -6.329908419E-06 1.256201483E-04-3.239845681E-05-1.005725160E-05-1.917728231E-05 -2.793283572E-04-1.102123323E-05-1.418998347E-04 4.794550064E-02 1.423789140E-03 8.838089327E-03 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.131555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2164.0 SECONDS ( 36.1 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 8798.0 SECONDS ( 146.6 MIN) CPU UTILIZATION: STEP = 88.45%, TOTAL = 24.60% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.97849E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6285 - H 21 X, SHELL 98, AO 243 0.6284 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5986 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5661 - C 3 XY, SHELL 18, AO 67 0.5625 - H 13 Y, SHELL 66, AO 196 0.5625 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5552 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5349 - C 4 XY, SHELL 24, AO 90 0.5349 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4472 - H 13 Z, SHELL 66, AO 197 0.4472 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4169 - C 2 X, SHELL 8, AO 26 0.4169 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4118 - C 3 X, SHELL 14, AO 49 0.4115 - C 4 Y, SHELL 20, AO 73 0.4115 - C 2 Y, SHELL 8, AO 27 0.4111 - C 12 X, SHELL 58, AO 171 0.4111 - C 4 Z, SHELL 20, AO 74 0.4111 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4072 - C 3 Z, SHELL 14, AO 51 0.4072 - C 3 Y, SHELL 14, AO 50 0.3652 - H 17 Z, SHELL 82, AO 221 0.3188 - H 19 S, SHELL 87, AO 228 0.3188 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3113 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3055 - H 14 Z, SHELL 70, AO 203 0.3055 - H 10 Z, SHELL 52, AO 162 0.3029 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2926 - C 3 YZ, SHELL 18, AO 69 0.2913 - H 20 Z, SHELL 94, AO 239 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2894 - H 19 Z, SHELL 90, AO 233 0.2893 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2458 - H 11 Z, SHELL 56, AO 168 0.2424 - C 12 XZ, SHELL 62, AO 190 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2398 - C 4 YZ, SHELL 24, AO 92 0.2398 - C 2 YZ, SHELL 12, AO 46 0.2204 - C 3 XZ, SHELL 18, AO 68 0.2202 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2006 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1927 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1342 - C 4 ZZ, SHELL 24, AO 89 0.1342 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1170 - C 12 XX, SHELL 62, AO 186 0.1161 - C 3 YY, SHELL 18, AO 65 0.1112 - C 3 XX, SHELL 18, AO 64 0.1106 - C 12 YY, SHELL 62, AO 187 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1101 - C 2 YY, SHELL 12, AO 42 0.1101 - C 4 YY, SHELL 24, AO 88 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1025 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9401E-01 - C 3 Y, SHELL 15, AO 54 0.9025E-01 - C 12 S, SHELL 59, AO 174 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8010E-01 - C 4 Z, SHELL 21, AO 78 0.8009E-01 - C 2 Z, SHELL 9, AO 32 0.7883E-01 - C 3 Z, SHELL 15, AO 55 0.7828E-01 - C 3 X, SHELL 15, AO 53 0.7713E-01 - C 6 S, SHELL 33, AO 121 0.7640E-01 - C 5 S, SHELL 27, AO 98 0.7640E-01 - C 1 S, SHELL 3, AO 6 0.7525E-01 - C 4 S, SHELL 21, AO 75 0.7525E-01 - C 2 S, SHELL 9, AO 29 0.7222E-01 - C 4 Y, SHELL 21, AO 77 0.7222E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7056E-01 - C 12 X, SHELL 59, AO 175 0.6934E-01 - C 4 X, SHELL 21, AO 76 0.6934E-01 - C 2 X, SHELL 9, AO 30 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6847E-01 - C 3 S, SHELL 15, AO 52 0.6723E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6532E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6167E-01 - C 12 Y, SHELL 59, AO 176 0.3091E-01 - C 12 Y, SHELL 60, AO 180 0.2820E-01 - H 19 S, SHELL 88, AO 229 0.2820E-01 - H 21 S, SHELL 96, AO 241 0.2675E-01 - H 20 S, SHELL 92, AO 235 0.2319E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2263E-01 - H 14 S, SHELL 68, AO 199 0.2263E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2198E-01 - H 16 S, SHELL 76, AO 211 0.2198E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2151E-01 - H 13 S, SHELL 64, AO 193 0.2151E-01 - H 9 S, SHELL 46, AO 152 0.2143E-01 - C 12 Z, SHELL 60, AO 181 0.2133E-01 - C 12 X, SHELL 60, AO 179 0.1964E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1360E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1306E-01 - C 1 Y, SHELL 4, AO 12 0.1306E-01 - C 5 Y, SHELL 28, AO 104 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1240E-01 - C 2 Z, SHELL 10, AO 36 0.1194E-01 - C 3 Y, SHELL 16, AO 58 0.1115E-01 - C 2 Y, SHELL 10, AO 35 0.1115E-01 - C 4 Y, SHELL 22, AO 81 0.1036E-01 - H 19 S, SHELL 89, AO 230 0.1036E-01 - H 21 S, SHELL 97, AO 242 0.9766E-02 - C 3 X, SHELL 16, AO 57 0.9381E-02 - C 3 Z, SHELL 16, AO 59 0.8622E-02 - H 20 S, SHELL 93, AO 236 0.8329E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 7 S, SHELL 39, AO 141 0.8247E-02 - H 15 S, SHELL 73, AO 206 0.7620E-02 - H 17 S, SHELL 81, AO 218 0.6768E-02 - H 13 S, SHELL 65, AO 194 0.6768E-02 - H 9 S, SHELL 47, AO 153 0.6610E-02 - H 14 S, SHELL 69, AO 200 0.6610E-02 - H 10 S, SHELL 51, AO 159 0.5910E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5228E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3694E-02 - C 12 S, SHELL 60, AO 178 0.2873E-02 - C 12 X, SHELL 61, AO 183 0.2301E-02 - C 6 S, SHELL 34, AO 125 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.2152E-02 - C 4 S, SHELL 22, AO 79 0.2152E-02 - C 2 S, SHELL 10, AO 33 0.1955E-02 - C 1 X, SHELL 5, AO 15 0.1955E-02 - C 5 X, SHELL 29, AO 107 0.1759E-02 - C 3 S, SHELL 16, AO 56 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1226E-02 - C 4 Y, SHELL 23, AO 85 0.1225E-02 - C 2 Y, SHELL 11, AO 39 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9896E-03 - C 3 X, SHELL 17, AO 61 0.9153E-03 - C 4 Z, SHELL 23, AO 86 0.9153E-03 - C 2 Z, SHELL 11, AO 40 0.8589E-03 - C 6 Y, SHELL 35, AO 131 0.6914E-03 - C 3 Z, SHELL 17, AO 63 0.5823E-03 - C 3 Y, SHELL 17, AO 62 0.1344E-03 - C 12 S, SHELL 61, AO 182 0.4311E-04 - C 5 S, SHELL 29, AO 106 0.4310E-04 - C 1 S, SHELL 5, AO 14 0.4291E-04 - C 4 S, SHELL 23, AO 83 0.4291E-04 - C 2 S, SHELL 11, AO 37 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3097E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350424118 70114 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.12 , TOTAL = 2174.1 SECONDS ( 36.2 MIN) WALL CLOCK TIME: STEP = 10.24 , TOTAL = 8808.3 SECONDS ( 146.8 MIN) CPU UTILIZATION: STEP = 98.86%, TOTAL = 24.68% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304998465 -273.304998465 0.007473223 0.000477573 0.000000000 1.000000000 2 1 0 -273.305011787 -0.000013323 0.003410044 0.000104317 0.000000000 1.000000000 3 2 0 -273.305012903 -0.000001116 0.000189121 0.000022958 0.000000000 1.000000000 4 3 0 -273.305012956 -0.000000053 0.000279550 0.000008058 0.000000000 1.000000000 5 4 0 -273.305012962 -0.000000006 0.000022188 0.000002163 0.000000000 1.000000000 6 5 0 -273.305012963 0.000000000 0.000006476 0.000000485 0.000000000 1.000000000 7 6 0 -273.305012963 0.000000000 0.000005803 0.000000179 0.000000000 1.000000000 8 7 0 -273.305012963 0.000000000 0.000000416 0.000000042 0.000000000 1.000000000 9 8 0 -273.305012963 0.000000000 0.000000190 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.79 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050129628 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.91 , TOTAL = 2191.0 SECONDS ( 36.5 MIN) WALL CLOCK TIME: STEP = 17.74 , TOTAL = 8826.0 SECONDS ( 147.1 MIN) CPU UTILIZATION: STEP = 95.33%, TOTAL = 24.82% Smallest alpha-alpha delta epsilon is: 0.48938760 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050129628 E(1)= 0.0 E(2)= -1.0718945421 E(MP2)= -274.3769075049 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.64 , TOTAL = 2219.7 SECONDS ( 37.0 MIN) WALL CLOCK TIME: STEP = 27.86 , TOTAL = 8853.9 SECONDS ( 147.6 MIN) CPU UTILIZATION: STEP = 102.80%, TOTAL = 25.07% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.11 , TOTAL = 2245.8 SECONDS ( 37.4 MIN) WALL CLOCK TIME: STEP = 23.31 , TOTAL = 8877.2 SECONDS ( 148.0 MIN) CPU UTILIZATION: STEP = 112.02%, TOTAL = 25.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 2245.9 SECONDS ( 37.4 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 8877.3 SECONDS ( 148.0 MIN) CPU UTILIZATION: STEP = 84.15%, TOTAL = 25.30% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.81 , TOTAL = 2267.7 SECONDS ( 37.8 MIN) WALL CLOCK TIME: STEP = 21.93 , TOTAL = 8899.2 SECONDS ( 148.3 MIN) CPU UTILIZATION: STEP = 99.47%, TOTAL = 25.48% $VIB IVIB= 1 IATOM= 3 ICOORD= 3 E= -274.3769075049 -8.601979312E-05 2.534874003E-04-2.495554392E-04 1.028669832E-05 5.453053663E-04 -1.090514090E-03-6.527393342E-04 2.721651872E-06 5.349301789E-03 1.244118166E-05 -5.405003362E-04-1.082069217E-03-8.709253812E-05-2.588916943E-04-2.406918871E-04 1.197626714E-04 8.127493260E-06 3.884168702E-05 8.341586129E-05 1.317342107E-05 -2.104969458E-05-1.559288223E-05-3.460980052E-05 3.828530092E-05-4.790108479E-06 7.949698728E-05-1.073168054E-04-4.505315797E-05-1.517953685E-04 9.503985991E-05 1.284353738E-03-4.736084956E-06-1.572735516E-03-2.838069262E-04-8.787493291E-06 -1.039534495E-03-3.491958682E-06-7.716896523E-05-1.104704326E-04-4.030914114E-05 1.538455948E-04 9.672948236E-05 8.479099614E-05-1.374323805E-05-2.416198665E-05 -1.658393542E-05 3.269325652E-05 3.908745828E-05-2.558775882E-05 7.920218952E-07 4.856977984E-05-6.522098263E-05-2.016950403E-06-4.461759974E-05-2.141430221E-04 -1.281147388E-05-1.160948298E-04 1.585119744E-04 4.062569819E-07 1.078167259E-04 -2.131315828E-04 1.501195535E-05-1.148600898E-04 4.809230510E-02-1.727794079E-04 1.216848029E-02 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.194723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2267.7 SECONDS ( 37.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 8899.3 SECONDS ( 148.3 MIN) CPU UTILIZATION: STEP = 88.25%, TOTAL = 25.48% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98248E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5773 - H 20 Y, SHELL 94, AO 238 0.5658 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5604 - H 13 Y, SHELL 66, AO 196 0.5582 - H 16 Y, SHELL 78, AO 214 0.5580 - H 8 Y, SHELL 44, AO 149 0.5558 - H 10 X, SHELL 52, AO 160 0.5550 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5357 - C 2 XY, SHELL 12, AO 44 0.5324 - C 4 XY, SHELL 24, AO 90 0.5189 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4708 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 9 Z, SHELL 48, AO 156 0.4423 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4149 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4138 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4123 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4117 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4082 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3653 - H 17 Z, SHELL 82, AO 221 0.3188 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 15 S, SHELL 71, AO 204 0.3093 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 15 Z, SHELL 74, AO 209 0.3067 - H 14 Z, SHELL 70, AO 203 0.3067 - H 7 Z, SHELL 40, AO 144 0.3062 - H 9 S, SHELL 45, AO 151 0.3058 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 10 Z, SHELL 52, AO 162 0.3052 - H 13 S, SHELL 63, AO 192 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2984 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2956 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2902 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2438 - H 11 Z, SHELL 56, AO 168 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2420 - C 4 YZ, SHELL 24, AO 92 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2168 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 14 Y, SHELL 70, AO 202 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1572 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1566 - H 13 X, SHELL 66, AO 195 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1382 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1349 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1107 - C 4 YY, SHELL 24, AO 88 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1104 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1018 - C 4 XX, SHELL 24, AO 87 0.9544E-01 - C 3 Y, SHELL 15, AO 54 0.9457E-01 - C 6 Y, SHELL 33, AO 123 0.9030E-01 - C 12 S, SHELL 59, AO 174 0.8210E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8056E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7874E-01 - C 3 Z, SHELL 15, AO 55 0.7713E-01 - C 6 S, SHELL 33, AO 121 0.7700E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7642E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7518E-01 - C 4 S, SHELL 21, AO 75 0.7292E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7217E-01 - C 5 Y, SHELL 27, AO 100 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6841E-01 - C 3 S, SHELL 15, AO 52 0.6830E-01 - C 4 X, SHELL 21, AO 76 0.6740E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6165E-01 - C 12 Y, SHELL 59, AO 176 0.3093E-01 - C 12 Y, SHELL 60, AO 180 0.2820E-01 - H 19 S, SHELL 88, AO 229 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2675E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2268E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.2116E-01 - H 13 S, SHELL 64, AO 193 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1658E-01 - C 1 X, SHELL 4, AO 11 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1485E-01 - C 4 X, SHELL 22, AO 80 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1357E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1312E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1252E-01 - C 4 Z, SHELL 22, AO 82 0.1240E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1131E-01 - C 4 Y, SHELL 22, AO 81 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1032E-01 - H 21 S, SHELL 97, AO 242 0.9667E-02 - C 3 X, SHELL 16, AO 57 0.9446E-02 - C 3 Z, SHELL 16, AO 59 0.8648E-02 - H 20 S, SHELL 93, AO 236 0.8334E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8231E-02 - H 15 S, SHELL 73, AO 206 0.7617E-02 - H 17 S, SHELL 81, AO 218 0.6766E-02 - H 9 S, SHELL 47, AO 153 0.6714E-02 - H 13 S, SHELL 65, AO 194 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6598E-02 - H 14 S, SHELL 69, AO 200 0.5877E-02 - H 11 S, SHELL 55, AO 165 0.5850E-02 - H 8 S, SHELL 43, AO 147 0.5849E-02 - H 16 S, SHELL 77, AO 212 0.5239E-02 - C 6 X, SHELL 35, AO 130 0.4857E-02 - C 12 Z, SHELL 61, AO 185 0.3685E-02 - C 12 S, SHELL 60, AO 178 0.2849E-02 - C 12 X, SHELL 61, AO 183 0.2300E-02 - C 6 S, SHELL 34, AO 125 0.2169E-02 - C 5 S, SHELL 28, AO 102 0.2169E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2153E-02 - C 1 S, SHELL 4, AO 10 0.1961E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1769E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1242E-02 - C 4 Y, SHELL 23, AO 85 0.1234E-02 - C 2 Y, SHELL 11, AO 39 0.1234E-02 - C 5 Y, SHELL 29, AO 108 0.1228E-02 - C 1 Y, SHELL 5, AO 16 0.1195E-02 - C 6 Z, SHELL 35, AO 132 0.1094E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9860E-03 - C 3 X, SHELL 17, AO 61 0.9305E-03 - C 4 Z, SHELL 23, AO 86 0.9161E-03 - C 2 Z, SHELL 11, AO 40 0.8591E-03 - C 6 Y, SHELL 35, AO 131 0.6910E-03 - C 3 Z, SHELL 17, AO 63 0.5962E-03 - C 3 Y, SHELL 17, AO 62 0.1333E-03 - C 12 S, SHELL 61, AO 182 0.4332E-04 - C 5 S, SHELL 29, AO 106 0.4330E-04 - C 4 S, SHELL 23, AO 83 0.4318E-04 - C 2 S, SHELL 11, AO 37 0.4295E-04 - C 1 S, SHELL 5, AO 14 0.4094E-04 - C 6 S, SHELL 35, AO 129 0.3114E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350397918 70109 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.02 , TOTAL = 2277.8 SECONDS ( 38.0 MIN) WALL CLOCK TIME: STEP = 10.22 , TOTAL = 8909.5 SECONDS ( 148.5 MIN) CPU UTILIZATION: STEP = 98.01%, TOTAL = 25.57% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305071330 -273.305071330 0.011864039 0.000309870 0.000000000 1.000000000 2 1 0 -273.305084930 -0.000013600 0.002595733 0.000078038 0.000000000 1.000000000 3 2 0 -273.305086210 -0.000001280 0.001053161 0.000022886 0.000000000 1.000000000 4 3 0 -273.305086264 -0.000000054 0.000105259 0.000008015 0.000000000 1.000000000 5 4 0 -273.305086270 -0.000000007 0.000086191 0.000001221 0.000000000 1.000000000 6 5 0 -273.305086270 0.000000000 0.000009222 0.000000373 0.000000000 1.000000000 7 6 0 -273.305086270 0.000000000 0.000005947 0.000000160 0.000000000 1.000000000 8 7 0 -273.305086271 0.000000000 0.000001847 0.000000028 0.000000000 1.000000000 9 8 0 -273.305086271 0.000000000 0.000000116 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.38 SECONDS ( 1.93 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050862705 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.46 , TOTAL = 2295.2 SECONDS ( 38.3 MIN) WALL CLOCK TIME: STEP = 18.08 , TOTAL = 8927.6 SECONDS ( 148.8 MIN) CPU UTILIZATION: STEP = 96.55%, TOTAL = 25.71% Smallest alpha-alpha delta epsilon is: 0.48895997 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050862705 E(1)= 0.0 E(2)= -1.0718190934 E(MP2)= -274.3769053639 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.41 , TOTAL = 2323.6 SECONDS ( 38.7 MIN) WALL CLOCK TIME: STEP = 28.14 , TOTAL = 8955.7 SECONDS ( 149.3 MIN) CPU UTILIZATION: STEP = 100.94%, TOTAL = 25.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.99 , TOTAL = 2349.6 SECONDS ( 39.2 MIN) WALL CLOCK TIME: STEP = 24.69 , TOTAL = 8980.4 SECONDS ( 149.7 MIN) CPU UTILIZATION: STEP = 105.26%, TOTAL = 26.16% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 2349.8 SECONDS ( 39.2 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 8980.6 SECONDS ( 149.7 MIN) CPU UTILIZATION: STEP = 99.62%, TOTAL = 26.16% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.54 , TOTAL = 2371.3 SECONDS ( 39.5 MIN) WALL CLOCK TIME: STEP = 21.73 , TOTAL = 9002.3 SECONDS ( 150.0 MIN) CPU UTILIZATION: STEP = 99.15%, TOTAL = 26.34% $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -274.3769053639 -8.684574867E-05 1.735409409E-05-7.174822418E-05 8.209479832E-05 5.263211014E-05 6.854139933E-05-9.108638279E-04-8.352796989E-05-1.083456145E-04 5.673008270E-03 -1.356904386E-04 5.482623066E-04-1.375591691E-03-3.374282304E-05 5.109181340E-04 1.625588032E-04-1.817275895E-05 1.490478037E-05 5.401511489E-05 1.931738291E-05 1.283739152E-05-5.529271910E-06-3.156947418E-05 2.761837152E-05 1.587586457E-06 -1.941303113E-05-1.875599610E-05-5.465704727E-05 2.104772276E-05-1.473206443E-05 3.343609228E-05 2.065357497E-04 1.546559736E-04 1.268333271E-04-2.697539603E-04 -1.541627368E-04-2.762780510E-03-5.742682988E-05-8.903400434E-04-6.004293459E-04 3.197922412E-04-2.435329606E-04 8.232460186E-05-2.053806164E-05-4.232513949E-05 -2.104550229E-04 1.835660348E-05 2.986194650E-04-1.501925648E-05 9.449668129E-06 3.605483122E-05-5.836122728E-05 1.911751018E-05-6.986194369E-05-2.019603299E-05 -7.061656821E-07-2.447282015E-06-2.723933094E-05-4.900390998E-06-1.259626596E-05 -8.789028229E-05-8.161177675E-06-4.356438091E-05 5.052587314E-02 1.889004069E-04 8.492225129E-03 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.389182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2371.3 SECONDS ( 39.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9002.3 SECONDS ( 150.0 MIN) CPU UTILIZATION: STEP = 81.00%, TOTAL = 26.34% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.99926E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5976 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5676 - C 3 XY, SHELL 18, AO 67 0.5644 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5542 - H 7 X, SHELL 40, AO 142 0.5540 - H 15 X, SHELL 74, AO 207 0.5532 - H 14 X, SHELL 70, AO 201 0.5360 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4474 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4127 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4114 - C 4 Z, SHELL 20, AO 74 0.4113 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4086 - C 3 Y, SHELL 14, AO 50 0.4079 - C 3 Z, SHELL 14, AO 51 0.3653 - H 17 Z, SHELL 82, AO 221 0.3188 - H 21 S, SHELL 95, AO 240 0.3188 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3113 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3083 - H 14 S, SHELL 67, AO 198 0.3083 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3065 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3061 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3007 - H 14 Z, SHELL 70, AO 203 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2974 - C 3 YZ, SHELL 18, AO 69 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2893 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2440 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2401 - C 4 YZ, SHELL 24, AO 92 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2168 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1902 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1593 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1345 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1175 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 3 XX, SHELL 18, AO 64 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9604E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8022E-01 - C 2 Z, SHELL 9, AO 32 0.7983E-01 - C 4 Z, SHELL 21, AO 78 0.7906E-01 - C 3 Z, SHELL 15, AO 55 0.7718E-01 - C 6 S, SHELL 33, AO 121 0.7706E-01 - C 3 X, SHELL 15, AO 53 0.7647E-01 - C 1 S, SHELL 3, AO 6 0.7646E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7512E-01 - C 4 S, SHELL 21, AO 75 0.7267E-01 - C 2 Y, SHELL 9, AO 31 0.7239E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6929E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6844E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6723E-01 - C 5 X, SHELL 27, AO 99 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3094E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2314E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2232E-01 - H 14 S, SHELL 68, AO 199 0.2223E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2156E-01 - C 12 Y, SHELL 61, AO 184 0.2155E-01 - H 9 S, SHELL 46, AO 152 0.2149E-01 - H 13 S, SHELL 64, AO 193 0.2142E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1943E-01 - H 11 S, SHELL 54, AO 164 0.1663E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1510E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1412E-01 - C 6 X, SHELL 34, AO 126 0.1364E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1311E-01 - C 1 Y, SHELL 4, AO 12 0.1308E-01 - C 5 Y, SHELL 28, AO 104 0.1246E-01 - C 4 Z, SHELL 22, AO 82 0.1244E-01 - C 2 Z, SHELL 10, AO 36 0.1218E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - C 4 Y, SHELL 22, AO 81 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1034E-01 - H 21 S, SHELL 97, AO 242 0.1034E-01 - H 19 S, SHELL 89, AO 230 0.9741E-02 - C 3 X, SHELL 16, AO 57 0.9470E-02 - C 3 Z, SHELL 16, AO 59 0.8633E-02 - H 20 S, SHELL 93, AO 236 0.8326E-02 - H 18 S, SHELL 85, AO 224 0.8254E-02 - H 15 S, SHELL 73, AO 206 0.8249E-02 - H 7 S, SHELL 39, AO 141 0.7619E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 9 S, SHELL 47, AO 153 0.6768E-02 - H 13 S, SHELL 65, AO 194 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6573E-02 - H 14 S, SHELL 69, AO 200 0.5891E-02 - H 11 S, SHELL 55, AO 165 0.5853E-02 - H 8 S, SHELL 43, AO 147 0.5850E-02 - H 16 S, SHELL 77, AO 212 0.5222E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3685E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2305E-02 - C 6 S, SHELL 34, AO 125 0.2175E-02 - C 4 S, SHELL 22, AO 79 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2161E-02 - C 1 S, SHELL 4, AO 10 0.2161E-02 - C 5 S, SHELL 28, AO 102 0.1956E-02 - C 5 X, SHELL 29, AO 107 0.1956E-02 - C 1 X, SHELL 5, AO 15 0.1778E-02 - C 3 S, SHELL 16, AO 56 0.1616E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1250E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1232E-02 - C 1 Y, SHELL 5, AO 16 0.1228E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1080E-02 - C 5 Z, SHELL 29, AO 109 0.9964E-03 - C 3 X, SHELL 17, AO 61 0.9288E-03 - C 4 Z, SHELL 23, AO 86 0.9171E-03 - C 2 Z, SHELL 11, AO 40 0.8589E-03 - C 6 Y, SHELL 35, AO 131 0.6978E-03 - C 3 Z, SHELL 17, AO 63 0.5975E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4355E-04 - C 4 S, SHELL 23, AO 83 0.4320E-04 - C 2 S, SHELL 11, AO 37 0.4316E-04 - C 1 S, SHELL 5, AO 14 0.4315E-04 - C 5 S, SHELL 29, AO 106 0.4093E-04 - C 6 S, SHELL 35, AO 129 0.3137E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350322119 70093 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.19 , TOTAL = 2381.5 SECONDS ( 39.7 MIN) WALL CLOCK TIME: STEP = 10.49 , TOTAL = 9012.8 SECONDS ( 150.2 MIN) CPU UTILIZATION: STEP = 97.12%, TOTAL = 26.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305086929 -273.305086929 0.005274908 0.000368847 0.000000000 1.000000000 2 1 0 -273.305099744 -0.000012815 0.002633660 0.000067371 0.000000000 1.000000000 3 2 0 -273.305100818 -0.000001073 0.000310308 0.000018935 0.000000000 1.000000000 4 3 0 -273.305100869 -0.000000051 0.000160763 0.000008188 0.000000000 1.000000000 5 4 0 -273.305100874 -0.000000006 0.000088058 0.000002186 0.000000000 1.000000000 6 5 0 -273.305100875 0.000000000 0.000008851 0.000000561 0.000000000 1.000000000 7 6 0 -273.305100875 0.000000000 0.000005486 0.000000158 0.000000000 1.000000000 8 7 0 -273.305100875 0.000000000 0.000001489 0.000000039 0.000000000 1.000000000 9 8 0 -273.305100875 0.000000000 0.000000142 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.79 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051008748 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.86 , TOTAL = 2398.4 SECONDS ( 40.0 MIN) WALL CLOCK TIME: STEP = 17.55 , TOTAL = 9030.4 SECONDS ( 150.5 MIN) CPU UTILIZATION: STEP = 96.11%, TOTAL = 26.56% Smallest alpha-alpha delta epsilon is: 0.48871334 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051008748 E(1)= 0.0 E(2)= -1.0718064763 E(MP2)= -274.3769073511 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.80 , TOTAL = 2427.2 SECONDS ( 40.5 MIN) WALL CLOCK TIME: STEP = 28.27 , TOTAL = 9058.6 SECONDS ( 151.0 MIN) CPU UTILIZATION: STEP = 101.87%, TOTAL = 26.79% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.80 , TOTAL = 2453.0 SECONDS ( 40.9 MIN) WALL CLOCK TIME: STEP = 23.07 , TOTAL = 9081.7 SECONDS ( 151.4 MIN) CPU UTILIZATION: STEP = 111.86%, TOTAL = 27.01% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 2453.1 SECONDS ( 40.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9081.8 SECONDS ( 151.4 MIN) CPU UTILIZATION: STEP = 97.66%, TOTAL = 27.01% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.50 , TOTAL = 2474.6 SECONDS ( 41.2 MIN) WALL CLOCK TIME: STEP = 21.16 , TOTAL = 9103.0 SECONDS ( 151.7 MIN) CPU UTILIZATION: STEP = 101.61%, TOTAL = 27.18% $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -274.3769073511 -8.690761661E-05 4.504362932E-05-7.956389723E-05 3.948638884E-05-2.951694237E-04 -8.141545587E-05-1.807199833E-04-1.497252758E-03-5.474117011E-04-5.874783429E-05 5.354308549E-03-5.817361315E-04-8.981279947E-05-8.373531975E-04-5.257775649E-05 -5.879897007E-05 1.380975169E-05 2.762754751E-04 5.658116702E-05 1.951776409E-05 6.852691069E-06-7.888317434E-06-3.413429899E-05 2.617599276E-05 5.264437703E-07 -1.426557542E-05-3.127967654E-05-5.363992823E-05-2.151108080E-05 2.602004331E-05 -1.710861852E-06-1.736313333E-05 7.334664222E-06 1.327910862E-04-3.230998518E-05 8.208404122E-06-7.669157695E-05-4.576894201E-04-3.327162580E-05 2.896993846E-04 -2.221210305E-03 1.222358659E-03 2.463193506E-04-4.471124768E-06-2.103149146E-04 -1.577891863E-06 2.462796321E-05 2.165199301E-05-2.694267125E-05 1.104599962E-05 4.305792003E-05-5.991835273E-05-5.624391615E-05-1.131003195E-05-1.874366989E-05 1.279533858E-05 5.753017877E-06-2.490328409E-05 1.766379961E-06-1.877046284E-05 -1.840006324E-05 6.058842411E-06 3.962793945E-06 4.843878364E-02 1.711015484E-03 8.425057809E-03 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.489037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2474.7 SECONDS ( 41.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9103.0 SECONDS ( 151.7 MIN) CPU UTILIZATION: STEP = 85.52%, TOTAL = 27.18% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98923E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6281 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6162 - H 18 Y, SHELL 86, AO 226 0.5980 - H 11 Y, SHELL 56, AO 167 0.5773 - H 20 Y, SHELL 94, AO 238 0.5674 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5625 - H 13 Y, SHELL 66, AO 196 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5573 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5547 - C 12 XY, SHELL 62, AO 189 0.5541 - C 6 XY, SHELL 36, AO 136 0.5540 - H 7 X, SHELL 40, AO 142 0.5537 - H 15 X, SHELL 74, AO 207 0.5371 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5176 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4705 - H 16 Z, SHELL 78, AO 215 0.4479 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4164 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4142 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4128 - C 5 Z, SHELL 26, AO 97 0.4128 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4113 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4109 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Z, SHELL 20, AO 74 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4086 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3188 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3113 - H 7 S, SHELL 37, AO 139 0.3113 - H 18 S, SHELL 83, AO 222 0.3113 - H 15 S, SHELL 71, AO 204 0.3098 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 14 Z, SHELL 70, AO 203 0.3067 - H 7 Z, SHELL 40, AO 144 0.3065 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3059 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2964 - C 3 YZ, SHELL 18, AO 69 0.2940 - C 5 XZ, SHELL 30, AO 114 0.2912 - H 20 Z, SHELL 94, AO 239 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2891 - C 4 XZ, SHELL 24, AO 91 0.2635 - H 18 X, SHELL 86, AO 225 0.2440 - H 11 Z, SHELL 56, AO 168 0.2426 - C 4 YZ, SHELL 24, AO 92 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2421 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2168 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1955 - H 14 Y, SHELL 70, AO 202 0.1934 - H 7 Y, SHELL 40, AO 143 0.1933 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1580 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1371 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 4 ZZ, SHELL 24, AO 89 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1175 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1115 - C 4 YY, SHELL 24, AO 88 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1032 - C 5 XX, SHELL 30, AO 110 0.1026 - C 2 XX, SHELL 12, AO 41 0.1018 - C 4 XX, SHELL 24, AO 87 0.9597E-01 - C 3 Y, SHELL 15, AO 54 0.9454E-01 - C 6 Y, SHELL 33, AO 123 0.9030E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8108E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.8007E-01 - C 4 Z, SHELL 21, AO 78 0.7882E-01 - C 3 Z, SHELL 15, AO 55 0.7712E-01 - C 6 S, SHELL 33, AO 121 0.7706E-01 - C 3 X, SHELL 15, AO 53 0.7642E-01 - C 5 S, SHELL 27, AO 98 0.7641E-01 - C 1 S, SHELL 3, AO 6 0.7535E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7384E-01 - C 4 Y, SHELL 21, AO 77 0.7266E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7210E-01 - C 5 Y, SHELL 27, AO 100 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6853E-01 - C 4 X, SHELL 21, AO 76 0.6841E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6692E-01 - C 5 X, SHELL 27, AO 99 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6165E-01 - C 12 Y, SHELL 59, AO 176 0.3092E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2309E-01 - H 15 S, SHELL 72, AO 205 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2219E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2197E-01 - H 16 S, SHELL 76, AO 211 0.2156E-01 - C 12 Y, SHELL 61, AO 184 0.2152E-01 - H 9 S, SHELL 46, AO 152 0.2141E-01 - H 13 S, SHELL 64, AO 193 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2131E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1656E-01 - C 1 X, SHELL 4, AO 11 0.1646E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1496E-01 - C 6 Y, SHELL 34, AO 127 0.1482E-01 - C 4 X, SHELL 22, AO 80 0.1408E-01 - C 6 X, SHELL 34, AO 126 0.1361E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1344E-01 - C 5 Z, SHELL 28, AO 105 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1221E-01 - C 3 Y, SHELL 16, AO 58 0.1132E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9456E-02 - C 3 Z, SHELL 16, AO 59 0.8660E-02 - H 20 S, SHELL 93, AO 236 0.8329E-02 - H 18 S, SHELL 85, AO 224 0.8242E-02 - H 7 S, SHELL 39, AO 141 0.8217E-02 - H 15 S, SHELL 73, AO 206 0.7620E-02 - H 17 S, SHELL 81, AO 218 0.6767E-02 - H 9 S, SHELL 47, AO 153 0.6752E-02 - H 13 S, SHELL 65, AO 194 0.6636E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5885E-02 - H 11 S, SHELL 55, AO 165 0.5850E-02 - H 8 S, SHELL 43, AO 147 0.5842E-02 - H 16 S, SHELL 77, AO 212 0.5223E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3686E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2301E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2152E-02 - C 1 S, SHELL 4, AO 10 0.2145E-02 - C 5 S, SHELL 28, AO 102 0.1949E-02 - C 1 X, SHELL 5, AO 15 0.1928E-02 - C 5 X, SHELL 29, AO 107 0.1772E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1588E-02 - C 4 X, SHELL 23, AO 84 0.1242E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1229E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1078E-02 - C 5 Z, SHELL 29, AO 109 0.9906E-03 - C 3 X, SHELL 17, AO 61 0.9162E-03 - C 2 Z, SHELL 11, AO 40 0.9131E-03 - C 4 Z, SHELL 23, AO 86 0.8572E-03 - C 6 Y, SHELL 35, AO 131 0.6930E-03 - C 3 Z, SHELL 17, AO 63 0.6010E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4310E-04 - C 4 S, SHELL 23, AO 83 0.4291E-04 - C 1 S, SHELL 5, AO 14 0.4266E-04 - C 5 S, SHELL 29, AO 106 0.4098E-04 - C 6 S, SHELL 35, AO 129 0.3121E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350408224 70111 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.09 , TOTAL = 2484.8 SECONDS ( 41.4 MIN) WALL CLOCK TIME: STEP = 10.21 , TOTAL = 9113.3 SECONDS ( 151.9 MIN) CPU UTILIZATION: STEP = 98.85%, TOTAL = 27.27% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305024420 -273.305024420 0.005922814 0.000361552 0.000000000 1.000000000 2 1 0 -273.305037143 -0.000012722 0.003646329 0.000059117 0.000000000 1.000000000 3 2 0 -273.305038201 -0.000001058 0.000652526 0.000023808 0.000000000 1.000000000 4 3 0 -273.305038252 -0.000000051 0.000169562 0.000005420 0.000000000 1.000000000 5 4 0 -273.305038257 -0.000000006 0.000061649 0.000001197 0.000000000 1.000000000 6 5 0 -273.305038258 0.000000000 0.000007817 0.000000277 0.000000000 1.000000000 7 6 0 -273.305038258 0.000000000 0.000002680 0.000000124 0.000000000 1.000000000 8 7 0 -273.305038258 0.000000000 0.000001182 0.000000023 0.000000000 1.000000000 9 8 0 -273.305038258 0.000000000 0.000000317 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.99 SECONDS ( 2.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050382578 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.06 , TOTAL = 2502.8 SECONDS ( 41.7 MIN) WALL CLOCK TIME: STEP = 18.64 , TOTAL = 9131.9 SECONDS ( 152.2 MIN) CPU UTILIZATION: STEP = 96.94%, TOTAL = 27.41% Smallest alpha-alpha delta epsilon is: 0.48824520 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050382578 E(1)= 0.0 E(2)= -1.0718695905 E(MP2)= -274.3769078483 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.50 , TOTAL = 2531.3 SECONDS ( 42.2 MIN) WALL CLOCK TIME: STEP = 28.10 , TOTAL = 9160.0 SECONDS ( 152.7 MIN) CPU UTILIZATION: STEP = 101.42%, TOTAL = 27.63% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.50 , TOTAL = 2553.8 SECONDS ( 42.6 MIN) WALL CLOCK TIME: STEP = 21.09 , TOTAL = 9181.1 SECONDS ( 153.0 MIN) CPU UTILIZATION: STEP = 106.66%, TOTAL = 27.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 2554.0 SECONDS ( 42.6 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 9181.2 SECONDS ( 153.0 MIN) CPU UTILIZATION: STEP = 106.35%, TOTAL = 27.82% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.65 , TOTAL = 2575.6 SECONDS ( 42.9 MIN) WALL CLOCK TIME: STEP = 21.43 , TOTAL = 9202.7 SECONDS ( 153.4 MIN) CPU UTILIZATION: STEP = 101.04%, TOTAL = 27.99% $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -274.3769078483 -7.983954605E-05 1.322770604E-05-5.675842341E-05 7.769231772E-05 1.648167442E-04 1.849771465E-04-1.302151094E-04-4.760587831E-04-1.185396341E-03 5.022268134E-04 -6.179824859E-04 5.174953591E-03 4.782473440E-04-3.434594871E-05-1.557184647E-03 2.707743904E-04 6.842608650E-05-1.706865941E-04 5.448750190E-05 1.062681249E-05 9.404832615E-06-4.666110219E-06-3.147144422E-05 2.477269010E-05 4.939895337E-06 -2.429296497E-05-1.658509926E-05-5.931218106E-05 6.738611569E-05-2.849895931E-05 -2.599928060E-05-2.202952203E-04-1.266255709E-04 1.180829851E-04-1.607921831E-04 -8.553761391E-05-8.496920045E-04 1.823146003E-05-7.960242492E-04-2.886348565E-04 1.179340077E-03-1.303574052E-03 1.971126223E-04-1.309239930E-06-1.430879236E-04 -7.659793156E-05 2.856435649E-05 1.155570294E-04-1.738331530E-05-1.322626523E-05 5.377783982E-05-6.602375698E-05 2.493970699E-05-5.959905918E-05-2.397623311E-05 -2.881387908E-06-5.692074685E-06-2.363160097E-05 4.145359334E-06-1.194614163E-05 -5.759194482E-05 2.951498235E-06-1.624637937E-05 4.844288889E-02-4.402302878E-04 1.060571614E-02 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.616288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2575.7 SECONDS ( 42.9 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9202.7 SECONDS ( 153.4 MIN) CPU UTILIZATION: STEP = 79.05%, TOTAL = 27.99% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.99287E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6323 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5628 - H 9 Y, SHELL 48, AO 155 0.5626 - H 13 Y, SHELL 66, AO 196 0.5605 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5555 - H 15 X, SHELL 74, AO 207 0.5548 - C 6 XY, SHELL 36, AO 136 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - H 7 X, SHELL 40, AO 142 0.5357 - C 2 XY, SHELL 12, AO 44 0.5353 - C 4 XY, SHELL 24, AO 90 0.5218 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4756 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 9 Z, SHELL 48, AO 156 0.4471 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4168 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4126 - C 5 Z, SHELL 26, AO 97 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4108 - C 5 Y, SHELL 26, AO 96 0.4106 - C 4 Z, SHELL 20, AO 74 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4088 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3651 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3113 - H 15 S, SHELL 71, AO 204 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 16 S, SHELL 75, AO 210 0.3067 - H 7 Z, SHELL 40, AO 144 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 10 Z, SHELL 52, AO 162 0.3055 - H 14 Z, SHELL 70, AO 203 0.3054 - H 15 Z, SHELL 74, AO 209 0.3023 - H 11 S, SHELL 53, AO 163 0.2998 - C 6 YZ, SHELL 36, AO 138 0.2975 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2897 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2409 - C 5 YZ, SHELL 30, AO 115 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2407 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2147 - C 6 XZ, SHELL 36, AO 137 0.2085 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1927 - H 15 Y, SHELL 74, AO 208 0.1694 - H 17 X, SHELL 82, AO 219 0.1601 - H 16 X, SHELL 78, AO 213 0.1595 - H 9 X, SHELL 48, AO 154 0.1594 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1369 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1337 - C 4 ZZ, SHELL 24, AO 89 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1101 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1042 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9530E-01 - C 3 Y, SHELL 15, AO 54 0.9440E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8112E-01 - C 5 Z, SHELL 27, AO 101 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7968E-01 - C 4 Z, SHELL 21, AO 78 0.7869E-01 - C 3 Z, SHELL 15, AO 55 0.7713E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7652E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7526E-01 - C 4 S, SHELL 21, AO 75 0.7264E-01 - C 2 Y, SHELL 9, AO 31 0.7263E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7185E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6922E-01 - C 4 X, SHELL 21, AO 76 0.6913E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6833E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6376E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2322E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2309E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2237E-01 - H 16 S, SHELL 76, AO 211 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2157E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2152E-01 - H 13 S, SHELL 64, AO 193 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2126E-01 - C 12 X, SHELL 60, AO 179 0.1939E-01 - H 11 S, SHELL 54, AO 164 0.1678E-01 - C 5 X, SHELL 28, AO 103 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1414E-01 - C 6 X, SHELL 34, AO 126 0.1359E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1338E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1296E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1236E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1119E-01 - C 4 Y, SHELL 22, AO 81 0.1034E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9685E-02 - C 3 X, SHELL 16, AO 57 0.9436E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8356E-02 - H 18 S, SHELL 85, AO 224 0.8296E-02 - H 15 S, SHELL 73, AO 206 0.8249E-02 - H 7 S, SHELL 39, AO 141 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.6774E-02 - H 9 S, SHELL 47, AO 153 0.6767E-02 - H 13 S, SHELL 65, AO 194 0.6614E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5898E-02 - H 16 S, SHELL 77, AO 212 0.5880E-02 - H 11 S, SHELL 55, AO 165 0.5853E-02 - H 8 S, SHELL 43, AO 147 0.5239E-02 - C 6 X, SHELL 35, AO 130 0.4866E-02 - C 12 Z, SHELL 61, AO 185 0.3681E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2298E-02 - C 6 S, SHELL 34, AO 125 0.2169E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2155E-02 - C 4 S, SHELL 22, AO 79 0.2151E-02 - C 5 S, SHELL 28, AO 102 0.1956E-02 - C 5 X, SHELL 29, AO 107 0.1955E-02 - C 1 X, SHELL 5, AO 15 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 2 X, SHELL 11, AO 38 0.1596E-02 - C 4 X, SHELL 23, AO 84 0.1239E-02 - C 2 Y, SHELL 11, AO 39 0.1233E-02 - C 4 Y, SHELL 23, AO 85 0.1232E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 5 Y, SHELL 29, AO 108 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1064E-02 - C 5 Z, SHELL 29, AO 109 0.9917E-03 - C 3 X, SHELL 17, AO 61 0.9162E-03 - C 2 Z, SHELL 11, AO 40 0.9055E-03 - C 4 Z, SHELL 23, AO 86 0.8560E-03 - C 6 Y, SHELL 35, AO 131 0.6929E-03 - C 3 Z, SHELL 17, AO 63 0.5948E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4334E-04 - C 2 S, SHELL 11, AO 37 0.4311E-04 - C 1 S, SHELL 5, AO 14 0.4296E-04 - C 4 S, SHELL 23, AO 83 0.4294E-04 - C 5 S, SHELL 29, AO 106 0.4095E-04 - C 6 S, SHELL 35, AO 129 0.3113E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350430665 70116 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.25 , TOTAL = 2585.9 SECONDS ( 43.1 MIN) WALL CLOCK TIME: STEP = 10.33 , TOTAL = 9213.0 SECONDS ( 153.6 MIN) CPU UTILIZATION: STEP = 99.23%, TOTAL = 28.07% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305005438 -273.305005438 0.007396960 0.000328625 0.000000000 1.000000000 2 1 0 -273.305019477 -0.000014038 0.009710505 0.000073804 0.000000000 1.000000000 3 2 0 -273.305020877 -0.000001401 0.000279217 0.000019136 0.000000000 1.000000000 4 3 0 -273.305020944 -0.000000067 0.000373949 0.000007268 0.000000000 1.000000000 5 4 0 -273.305020952 -0.000000008 0.000118519 0.000001647 0.000000000 1.000000000 6 5 0 -273.305020953 0.000000000 0.000007093 0.000000647 0.000000000 1.000000000 7 6 0 -273.305020953 0.000000000 0.000009403 0.000000239 0.000000000 1.000000000 8 7 0 -273.305020953 0.000000000 0.000002047 0.000000042 0.000000000 1.000000000 9 8 0 -273.305020953 0.000000000 0.000000233 0.000000011 0.000000000 1.000000000 10 9 0 -273.305020953 0.000000000 0.000000243 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.86 SECONDS ( 1.89 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050209527 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.92 , TOTAL = 2604.8 SECONDS ( 43.4 MIN) WALL CLOCK TIME: STEP = 19.04 , TOTAL = 9232.1 SECONDS ( 153.9 MIN) CPU UTILIZATION: STEP = 99.40%, TOTAL = 28.22% Smallest alpha-alpha delta epsilon is: 0.48915479 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050209527 E(1)= 0.0 E(2)= -1.0718858272 E(MP2)= -274.3769067799 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.30 , TOTAL = 2633.1 SECONDS ( 43.9 MIN) WALL CLOCK TIME: STEP = 29.50 , TOTAL = 9261.6 SECONDS ( 154.4 MIN) CPU UTILIZATION: STEP = 95.92%, TOTAL = 28.43% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.01 , TOTAL = 2659.1 SECONDS ( 44.3 MIN) WALL CLOCK TIME: STEP = 23.91 , TOTAL = 9285.5 SECONDS ( 154.8 MIN) CPU UTILIZATION: STEP = 108.76%, TOTAL = 28.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 2659.3 SECONDS ( 44.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9285.8 SECONDS ( 154.8 MIN) CPU UTILIZATION: STEP = 42.68%, TOTAL = 28.64% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 2680.9 SECONDS ( 44.7 MIN) WALL CLOCK TIME: STEP = 21.57 , TOTAL = 9307.3 SECONDS ( 155.1 MIN) CPU UTILIZATION: STEP = 100.16%, TOTAL = 28.80% $VIB IVIB= 1 IATOM= 5 ICOORD= 1 E= -274.3769067799 -6.951689292E-05-1.689306143E-05-4.948083187E-05 5.894571157E-05 3.102969588E-05 5.568436182E-05-5.873946606E-05 4.671638662E-05-5.384428007E-05-1.239167666E-03 -3.062758291E-05 6.229854889E-04 5.517651411E-03 5.474306572E-05 3.549819671E-04 -6.995490606E-04 1.423077054E-04-6.278917916E-05 5.750798480E-05 2.368845332E-06 5.090435883E-06-3.996063448E-06-4.245992031E-05 3.152917511E-05 3.365380880E-06 -2.941026744E-05-1.977999414E-05-5.567598955E-05 8.801971645E-06-6.873254547E-06 1.928094293E-05-2.323831956E-05-5.756365665E-06 1.959267702E-04-8.741698754E-06 3.281343559E-05-2.202559264E-04 4.399506697E-05 2.544858657E-04-2.348736885E-05 -8.291436468E-06-6.227626426E-05-5.034416227E-04-3.852888125E-04-2.579426035E-04 -2.762961753E-03 1.364293220E-04-7.535726602E-04-7.329585215E-05 2.811090769E-04 -1.254528980E-04-3.174843171E-05-2.017237034E-04 6.988428860E-05-3.289294388E-05 3.806715572E-06-7.310582534E-06-3.905723665E-05-2.858652756E-06-1.482195374E-05 -3.889192887E-05-1.774395957E-06-7.554150536E-06 5.053195024E-02-5.523969292E-04 9.437281264E-03 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.396414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2680.9 SECONDS ( 44.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9307.4 SECONDS ( 155.1 MIN) CPU UTILIZATION: STEP = 86.57%, TOTAL = 28.80% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.99769E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6328 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6166 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5630 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5595 - H 16 Y, SHELL 78, AO 214 0.5580 - H 8 Y, SHELL 44, AO 149 0.5559 - H 10 X, SHELL 52, AO 160 0.5558 - H 14 X, SHELL 70, AO 201 0.5555 - C 6 XY, SHELL 36, AO 136 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - H 7 X, SHELL 40, AO 142 0.5512 - H 15 X, SHELL 74, AO 207 0.5357 - C 2 XY, SHELL 12, AO 44 0.5357 - C 4 XY, SHELL 24, AO 90 0.5188 - C 5 XY, SHELL 30, AO 113 0.5186 - C 1 XY, SHELL 6, AO 21 0.4707 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4223 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4134 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4117 - C 5 Y, SHELL 26, AO 96 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4099 - C 6 Z, SHELL 32, AO 120 0.4094 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3654 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3115 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3104 - H 15 S, SHELL 71, AO 204 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3083 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3058 - H 8 S, SHELL 41, AO 145 0.3056 - H 16 S, SHELL 75, AO 210 0.3056 - H 10 Z, SHELL 52, AO 162 0.3055 - H 14 Z, SHELL 70, AO 203 0.3027 - C 6 YZ, SHELL 36, AO 138 0.3023 - H 11 S, SHELL 53, AO 163 0.3018 - H 15 Z, SHELL 74, AO 209 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2967 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2636 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2416 - C 5 YZ, SHELL 30, AO 115 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2407 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2147 - C 6 XZ, SHELL 36, AO 137 0.2086 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1909 - H 15 Y, SHELL 74, AO 208 0.1695 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1569 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1375 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1290 - C 6 ZZ, SHELL 36, AO 135 0.1206 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1104 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1066 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9534E-01 - C 6 Y, SHELL 33, AO 123 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 1 Z, SHELL 3, AO 9 0.8118E-01 - C 5 Z, SHELL 27, AO 101 0.8024E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7717E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7646E-01 - C 1 S, SHELL 3, AO 6 0.7625E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7216E-01 - C 1 Y, SHELL 3, AO 8 0.7194E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6947E-01 - C 6 Z, SHELL 33, AO 124 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6843E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6711E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6379E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3088E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2279E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2223E-01 - H 17 S, SHELL 80, AO 217 0.2202E-01 - H 8 S, SHELL 42, AO 146 0.2195E-01 - H 16 S, SHELL 76, AO 211 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1669E-01 - C 5 X, SHELL 28, AO 103 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1504E-01 - C 6 Y, SHELL 34, AO 127 0.1501E-01 - C 2 X, SHELL 10, AO 34 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1418E-01 - C 6 X, SHELL 34, AO 126 0.1367E-01 - C 6 Z, SHELL 34, AO 128 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1312E-01 - C 5 Y, SHELL 28, AO 104 0.1311E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9703E-02 - C 3 X, SHELL 16, AO 57 0.9439E-02 - C 3 Z, SHELL 16, AO 59 0.8645E-02 - H 20 S, SHELL 93, AO 236 0.8361E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8194E-02 - H 15 S, SHELL 73, AO 206 0.7635E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 9 S, SHELL 47, AO 153 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6615E-02 - H 10 S, SHELL 51, AO 159 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.5880E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5848E-02 - H 16 S, SHELL 77, AO 212 0.5261E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3686E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2318E-02 - C 6 S, SHELL 34, AO 125 0.2168E-02 - C 2 S, SHELL 10, AO 33 0.2168E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1962E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1606E-02 - C 2 X, SHELL 11, AO 38 0.1605E-02 - C 4 X, SHELL 23, AO 84 0.1243E-02 - C 5 Y, SHELL 29, AO 108 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1233E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1209E-02 - C 6 Z, SHELL 35, AO 132 0.1097E-02 - C 5 Z, SHELL 29, AO 109 0.1085E-02 - C 1 Z, SHELL 5, AO 17 0.9905E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.9126E-03 - C 4 Z, SHELL 23, AO 86 0.8609E-03 - C 6 Y, SHELL 35, AO 131 0.6920E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4334E-04 - C 4 S, SHELL 23, AO 83 0.4333E-04 - C 5 S, SHELL 29, AO 106 0.4330E-04 - C 2 S, SHELL 11, AO 37 0.4300E-04 - C 1 S, SHELL 5, AO 14 0.4145E-04 - C 6 S, SHELL 35, AO 129 0.3109E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350325385 70095 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.14 , TOTAL = 2691.0 SECONDS ( 44.9 MIN) WALL CLOCK TIME: STEP = 10.21 , TOTAL = 9317.6 SECONDS ( 155.3 MIN) CPU UTILIZATION: STEP = 99.34%, TOTAL = 28.88% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305087765 -273.305087765 0.010411504 0.000393401 0.000000000 1.000000000 2 1 0 -273.305100259 -0.000012494 0.001752226 0.000060748 0.000000000 1.000000000 3 2 0 -273.305101322 -0.000001064 0.000331295 0.000019341 0.000000000 1.000000000 4 3 0 -273.305101369 -0.000000047 0.000083887 0.000006183 0.000000000 1.000000000 5 4 0 -273.305101374 -0.000000005 0.000025232 0.000001950 0.000000000 1.000000000 6 5 0 -273.305101374 0.000000000 0.000005516 0.000000374 0.000000000 1.000000000 7 6 0 -273.305101374 0.000000000 0.000002155 0.000000146 0.000000000 1.000000000 8 7 0 -273.305101374 0.000000000 0.000000862 0.000000031 0.000000000 1.000000000 9 8 0 -273.305101374 0.000000000 0.000000119 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.19 SECONDS ( 2.02 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051013743 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.30 , TOTAL = 2709.3 SECONDS ( 45.2 MIN) WALL CLOCK TIME: STEP = 18.71 , TOTAL = 9336.3 SECONDS ( 155.6 MIN) CPU UTILIZATION: STEP = 97.82%, TOTAL = 29.02% Smallest alpha-alpha delta epsilon is: 0.48892996 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051013743 E(1)= 0.0 E(2)= -1.0718056654 E(MP2)= -274.3769070398 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.03 , TOTAL = 2738.4 SECONDS ( 45.6 MIN) WALL CLOCK TIME: STEP = 28.24 , TOTAL = 9364.5 SECONDS ( 156.1 MIN) CPU UTILIZATION: STEP = 102.82%, TOTAL = 29.24% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.10 , TOTAL = 2761.5 SECONDS ( 46.0 MIN) WALL CLOCK TIME: STEP = 20.43 , TOTAL = 9385.0 SECONDS ( 156.4 MIN) CPU UTILIZATION: STEP = 113.11%, TOTAL = 29.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 2761.6 SECONDS ( 46.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9385.1 SECONDS ( 156.4 MIN) CPU UTILIZATION: STEP = 108.58%, TOTAL = 29.43% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.53 , TOTAL = 2783.2 SECONDS ( 46.4 MIN) WALL CLOCK TIME: STEP = 21.12 , TOTAL = 9406.2 SECONDS ( 156.8 MIN) CPU UTILIZATION: STEP = 101.96%, TOTAL = 29.59% $VIB IVIB= 1 IATOM= 5 ICOORD= 2 E= -274.3769070398 -3.723701722E-05-2.831994269E-04 7.259040836E-05 6.953625433E-05 5.126854490E-05 6.517542268E-05 9.816534079E-05 1.442754559E-05-2.795142398E-04 6.408066478E-05 -8.300979375E-04 5.599091796E-05 1.379756009E-05 5.423038120E-03 5.399590195E-04 2.681631897E-04-1.571248597E-03 5.525480861E-04 4.995981266E-05-2.041908109E-05 -1.831429472E-05-5.937239222E-06-1.381886702E-05 3.922126049E-05 4.163065441E-06 -2.980411684E-05-1.796075307E-05-5.977669889E-05 1.621365703E-05-1.751507912E-06 7.181317522E-06-5.520863031E-05-2.883783409E-05 1.729413301E-04-9.861379339E-06 4.073100028E-05 2.065599345E-06 2.607584337E-05-1.208922156E-05-2.431844823E-04 3.356670066E-06 2.104756995E-04-3.334387240E-04-2.242973385E-03-1.223512261E-03 9.857510077E-05-4.600934081E-04 5.015571317E-05-2.364911494E-05-2.215233995E-05 5.692293155E-05-5.209575586E-05-3.550228365E-07-5.753283566E-05-3.235093190E-05 4.098828453E-06-1.206976367E-05-3.114914469E-05 8.091211542E-07-2.339723765E-05 -2.981012748E-05-5.613832706E-08-8.790509793E-06 4.784218042E-02 1.588292831E-03 8.951290546E-03 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.771379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 2783.2 SECONDS ( 46.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9406.2 SECONDS ( 156.8 MIN) CPU UTILIZATION: STEP = 125.37%, TOTAL = 29.59% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98800E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6320 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6158 - H 18 Y, SHELL 86, AO 226 0.5975 - H 11 Y, SHELL 56, AO 167 0.5773 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5630 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5584 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5563 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 7 X, SHELL 40, AO 142 0.5531 - C 6 XY, SHELL 36, AO 136 0.5525 - H 15 X, SHELL 74, AO 207 0.5367 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5169 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4698 - H 16 Z, SHELL 78, AO 215 0.4474 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4221 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4174 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4153 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4136 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4122 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4116 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4103 - C 5 Y, SHELL 26, AO 96 0.4094 - C 6 Z, SHELL 32, AO 120 0.4084 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3651 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3108 - H 15 S, SHELL 71, AO 204 0.3093 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3061 - H 16 S, SHELL 75, AO 210 0.3058 - H 14 Z, SHELL 70, AO 203 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 15 Z, SHELL 74, AO 209 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.2991 - C 6 YZ, SHELL 36, AO 138 0.2988 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2938 - C 4 XZ, SHELL 24, AO 91 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2409 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2406 - C 5 YZ, SHELL 30, AO 115 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2145 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1929 - H 14 Y, SHELL 70, AO 202 0.1928 - H 10 Y, SHELL 52, AO 161 0.1907 - H 15 Y, SHELL 74, AO 208 0.1694 - H 17 X, SHELL 82, AO 219 0.1596 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1585 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1381 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1347 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1324 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1196 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1092 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1041 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1027 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9533E-01 - C 3 Y, SHELL 15, AO 54 0.9387E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8170E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8067E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7871E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7637E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7269E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7214E-01 - C 1 Y, SHELL 3, AO 8 0.7099E-01 - C 5 Y, SHELL 27, AO 100 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6971E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6907E-01 - C 6 Z, SHELL 33, AO 124 0.6841E-01 - C 3 S, SHELL 15, AO 52 0.6801E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6371E-01 - C 6 X, SHELL 33, AO 122 0.6165E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2319E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2291E-01 - H 15 S, SHELL 72, AO 205 0.2270E-01 - H 14 S, SHELL 68, AO 199 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2219E-01 - H 17 S, SHELL 80, AO 217 0.2211E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2158E-01 - C 12 Y, SHELL 61, AO 184 0.2156E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1680E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1510E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1491E-01 - C 6 Y, SHELL 34, AO 127 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1360E-01 - C 6 Z, SHELL 34, AO 128 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1349E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1298E-01 - C 5 Y, SHELL 28, AO 104 0.1248E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1217E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1034E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9704E-02 - C 3 X, SHELL 16, AO 57 0.9443E-02 - C 3 Z, SHELL 16, AO 59 0.8644E-02 - H 20 S, SHELL 93, AO 236 0.8337E-02 - H 18 S, SHELL 85, AO 224 0.8240E-02 - H 7 S, SHELL 39, AO 141 0.8235E-02 - H 15 S, SHELL 73, AO 206 0.7618E-02 - H 17 S, SHELL 81, AO 218 0.6782E-02 - H 13 S, SHELL 65, AO 194 0.6773E-02 - H 9 S, SHELL 47, AO 153 0.6630E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5871E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5206E-02 - C 6 X, SHELL 35, AO 130 0.4864E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2294E-02 - C 6 S, SHELL 34, AO 125 0.2176E-02 - C 4 S, SHELL 22, AO 79 0.2168E-02 - C 2 S, SHELL 10, AO 33 0.2161E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1976E-02 - C 5 X, SHELL 29, AO 107 0.1950E-02 - C 1 X, SHELL 5, AO 15 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1626E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1227E-02 - C 5 Y, SHELL 29, AO 108 0.1196E-02 - C 6 Z, SHELL 35, AO 132 0.1089E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9930E-03 - C 3 X, SHELL 17, AO 61 0.9196E-03 - C 4 Z, SHELL 23, AO 86 0.9154E-03 - C 2 Z, SHELL 11, AO 40 0.8511E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5966E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4369E-04 - C 4 S, SHELL 23, AO 83 0.4329E-04 - C 2 S, SHELL 11, AO 37 0.4324E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4081E-04 - C 6 S, SHELL 35, AO 129 0.3112E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350346500 70099 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.08 , TOTAL = 2793.3 SECONDS ( 46.6 MIN) WALL CLOCK TIME: STEP = 10.25 , TOTAL = 9416.5 SECONDS ( 156.9 MIN) CPU UTILIZATION: STEP = 98.31%, TOTAL = 29.66% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305062150 -273.305062150 0.005194238 0.000358698 0.000000000 1.000000000 2 1 0 -273.305074372 -0.000012222 0.001623005 0.000056083 0.000000000 1.000000000 3 2 0 -273.305075380 -0.000001008 0.000406926 0.000020361 0.000000000 1.000000000 4 3 0 -273.305075422 -0.000000042 0.000128340 0.000006004 0.000000000 1.000000000 5 4 0 -273.305075428 -0.000000005 0.000037866 0.000001181 0.000000000 1.000000000 6 5 0 -273.305075428 0.000000000 0.000005166 0.000000362 0.000000000 1.000000000 7 6 0 -273.305075428 0.000000000 0.000003881 0.000000206 0.000000000 1.000000000 8 7 0 -273.305075428 0.000000000 0.000001003 0.000000026 0.000000000 1.000000000 9 8 0 -273.305075428 0.000000000 0.000000170 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.60 SECONDS ( 1.96 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050754279 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.71 , TOTAL = 2811.0 SECONDS ( 46.8 MIN) WALL CLOCK TIME: STEP = 17.53 , TOTAL = 9434.0 SECONDS ( 157.2 MIN) CPU UTILIZATION: STEP = 100.99%, TOTAL = 29.80% Smallest alpha-alpha delta epsilon is: 0.48950296 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050754279 E(1)= 0.0 E(2)= -1.0718339632 E(MP2)= -274.3769093911 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.58 , TOTAL = 2839.6 SECONDS ( 47.3 MIN) WALL CLOCK TIME: STEP = 28.22 , TOTAL = 9462.2 SECONDS ( 157.7 MIN) CPU UTILIZATION: STEP = 101.28%, TOTAL = 30.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.16 , TOTAL = 2863.7 SECONDS ( 47.7 MIN) WALL CLOCK TIME: STEP = 21.86 , TOTAL = 9484.1 SECONDS ( 158.1 MIN) CPU UTILIZATION: STEP = 110.54%, TOTAL = 30.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 2863.9 SECONDS ( 47.7 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 9484.3 SECONDS ( 158.1 MIN) CPU UTILIZATION: STEP = 101.60%, TOTAL = 30.20% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 2885.5 SECONDS ( 48.1 MIN) WALL CLOCK TIME: STEP = 21.31 , TOTAL = 9505.6 SECONDS ( 158.4 MIN) CPU UTILIZATION: STEP = 101.37%, TOTAL = 30.36% $VIB IVIB= 1 IATOM= 5 ICOORD= 3 E= -274.3769093911 -5.857527258E-05-1.199088706E-04 7.055854392E-05 6.484714312E-05 3.740838709E-05 6.692758658E-05 2.940639426E-05-4.710175308E-05-2.283881938E-04 6.367730587E-04 -1.736597786E-05-1.402872099E-03 3.841546023E-04 5.303523441E-04 4.981823642E-03 3.101360725E-05 5.565540010E-04-1.156632282E-03 4.943352390E-05-3.967530291E-05 -1.276182339E-05-4.111078390E-06-3.612722685E-05 3.117707149E-05 5.005854727E-06 -2.782864754E-05-2.057629237E-05-5.550375718E-05 1.722686019E-05-9.490963885E-06 6.285306934E-06-2.691601746E-05 5.054940433E-06 1.713960843E-04-3.336878379E-06 4.383572505E-05-6.655405125E-05 3.209810754E-05 4.555096130E-05 8.423311217E-05 -2.679041179E-05-1.479055271E-04-2.252936817E-04-1.231890249E-03-1.288701831E-03 -8.037774861E-04 5.328164594E-05-7.194751489E-04-3.380207739E-05 1.268804911E-04 -3.063575114E-05-1.206113022E-04 2.214429372E-04-1.877589103E-04-3.198586433E-05 5.616706697E-06-1.041210110E-05-3.385257713E-05-4.219559823E-06-2.574297900E-05 -2.848154010E-05 2.994145662E-07-3.574566657E-06 4.864323642E-02-6.729632634E-06 1.043690769E-02 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.279356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2885.5 SECONDS ( 48.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 9505.6 SECONDS ( 158.4 MIN) CPU UTILIZATION: STEP = 89.33%, TOTAL = 30.36% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.97090E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6293 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6192 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5630 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5583 - H 8 Y, SHELL 44, AO 149 0.5583 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5540 - H 7 X, SHELL 40, AO 142 0.5540 - H 15 X, SHELL 74, AO 207 0.5522 - C 6 XY, SHELL 36, AO 136 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5180 - C 1 XY, SHELL 6, AO 21 0.5180 - C 5 XY, SHELL 30, AO 113 0.4708 - H 8 Z, SHELL 44, AO 150 0.4708 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4220 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4097 - C 6 Z, SHELL 32, AO 120 0.4092 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3605 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3119 - H 18 S, SHELL 83, AO 222 0.3113 - H 7 S, SHELL 37, AO 139 0.3113 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3072 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3055 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3016 - C 6 YZ, SHELL 36, AO 138 0.2967 - C 1 XZ, SHELL 6, AO 22 0.2967 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2653 - H 18 X, SHELL 86, AO 225 0.2438 - H 11 Z, SHELL 56, AO 168 0.2426 - C 1 YZ, SHELL 6, AO 23 0.2426 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2143 - C 6 XZ, SHELL 36, AO 137 0.2116 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1665 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1297 - C 6 ZZ, SHELL 36, AO 135 0.1202 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1104 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1104 - C 1 YY, SHELL 6, AO 19 0.1104 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1058 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9487E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8160E-01 - C 1 Z, SHELL 3, AO 9 0.8160E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7716E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7526E-01 - C 4 S, SHELL 21, AO 75 0.7526E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7224E-01 - C 1 Y, SHELL 3, AO 8 0.7224E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6965E-01 - C 6 Z, SHELL 33, AO 124 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6836E-01 - C 3 S, SHELL 15, AO 52 0.6723E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6301E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2344E-01 - H 18 S, SHELL 84, AO 223 0.2311E-01 - H 7 S, SHELL 38, AO 140 0.2311E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2186E-01 - H 17 S, SHELL 80, AO 217 0.2152E-01 - C 12 Y, SHELL 61, AO 184 0.2152E-01 - H 13 S, SHELL 64, AO 193 0.2152E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1653E-01 - C 1 X, SHELL 4, AO 11 0.1653E-01 - C 5 X, SHELL 28, AO 103 0.1505E-01 - C 6 Y, SHELL 34, AO 127 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1398E-01 - C 6 X, SHELL 34, AO 126 0.1379E-01 - C 6 Z, SHELL 34, AO 128 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1313E-01 - C 1 Y, SHELL 4, AO 12 0.1313E-01 - C 5 Y, SHELL 28, AO 104 0.1239E-01 - C 4 Z, SHELL 22, AO 82 0.1239E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9693E-02 - C 3 X, SHELL 16, AO 57 0.9421E-02 - C 3 Z, SHELL 16, AO 59 0.8640E-02 - H 20 S, SHELL 93, AO 236 0.8306E-02 - H 18 S, SHELL 85, AO 224 0.8216E-02 - H 7 S, SHELL 39, AO 141 0.8216E-02 - H 15 S, SHELL 73, AO 206 0.7548E-02 - H 17 S, SHELL 81, AO 218 0.6765E-02 - H 13 S, SHELL 65, AO 194 0.6765E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5854E-02 - H 8 S, SHELL 43, AO 147 0.5854E-02 - H 16 S, SHELL 77, AO 212 0.5170E-02 - C 6 X, SHELL 35, AO 130 0.4857E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2851E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2162E-02 - C 4 S, SHELL 22, AO 79 0.2162E-02 - C 2 S, SHELL 10, AO 33 0.2160E-02 - C 5 S, SHELL 28, AO 102 0.2160E-02 - C 1 S, SHELL 4, AO 10 0.1948E-02 - C 1 X, SHELL 5, AO 15 0.1948E-02 - C 5 X, SHELL 29, AO 107 0.1761E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1235E-02 - C 1 Y, SHELL 5, AO 16 0.1235E-02 - C 5 Y, SHELL 29, AO 108 0.1233E-02 - C 4 Y, SHELL 23, AO 85 0.1233E-02 - C 2 Y, SHELL 11, AO 39 0.1194E-02 - C 6 Z, SHELL 35, AO 132 0.1088E-02 - C 5 Z, SHELL 29, AO 109 0.1088E-02 - C 1 Z, SHELL 5, AO 17 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9152E-03 - C 4 Z, SHELL 23, AO 86 0.9151E-03 - C 2 Z, SHELL 11, AO 40 0.8636E-03 - C 6 Y, SHELL 35, AO 131 0.6892E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1334E-03 - C 12 S, SHELL 61, AO 182 0.4314E-04 - C 4 S, SHELL 23, AO 83 0.4313E-04 - C 2 S, SHELL 11, AO 37 0.4300E-04 - C 5 S, SHELL 29, AO 106 0.4300E-04 - C 1 S, SHELL 5, AO 14 0.4088E-04 - C 6 S, SHELL 35, AO 129 0.3104E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350403603 70110 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.03 , TOTAL = 2895.6 SECONDS ( 48.3 MIN) WALL CLOCK TIME: STEP = 10.16 , TOTAL = 9515.8 SECONDS ( 158.6 MIN) CPU UTILIZATION: STEP = 98.72%, TOTAL = 30.43% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305036750 -273.305036750 0.014242617 0.000431628 0.000000000 1.000000000 2 1 0 -273.305050697 -0.000013947 0.003163471 0.000081091 0.000000000 1.000000000 3 2 0 -273.305052202 -0.000001505 0.001415575 0.000022299 0.000000000 1.000000000 4 3 0 -273.305052257 -0.000000055 0.000129982 0.000008368 0.000000000 1.000000000 5 4 0 -273.305052265 -0.000000008 0.000111101 0.000001595 0.000000000 1.000000000 6 5 0 -273.305052265 0.000000000 0.000023212 0.000000547 0.000000000 1.000000000 7 6 0 -273.305052265 0.000000000 0.000005722 0.000000108 0.000000000 1.000000000 8 7 0 -273.305052265 0.000000000 0.000002080 0.000000032 0.000000000 1.000000000 9 8 0 -273.305052265 0.000000000 0.000000176 0.000000008 0.000000000 1.000000000 10 9 0 -273.305052265 0.000000000 0.000000108 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 19.09 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050522654 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.20 , TOTAL = 2914.8 SECONDS ( 48.6 MIN) WALL CLOCK TIME: STEP = 19.74 , TOTAL = 9535.5 SECONDS ( 158.9 MIN) CPU UTILIZATION: STEP = 97.30%, TOTAL = 30.57% Smallest alpha-alpha delta epsilon is: 0.48882484 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050522654 E(1)= 0.0 E(2)= -1.0718501933 E(MP2)= -274.3769024587 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.38 , TOTAL = 2943.1 SECONDS ( 49.1 MIN) WALL CLOCK TIME: STEP = 27.96 , TOTAL = 9563.5 SECONDS ( 159.4 MIN) CPU UTILIZATION: STEP = 101.50%, TOTAL = 30.77% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.10 , TOTAL = 2968.2 SECONDS ( 49.5 MIN) WALL CLOCK TIME: STEP = 21.84 , TOTAL = 9585.3 SECONDS ( 159.8 MIN) CPU UTILIZATION: STEP = 114.91%, TOTAL = 30.97% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 2968.4 SECONDS ( 49.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9585.5 SECONDS ( 159.8 MIN) CPU UTILIZATION: STEP = 97.90%, TOTAL = 30.97% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 2990.0 SECONDS ( 49.8 MIN) WALL CLOCK TIME: STEP = 21.08 , TOTAL = 9606.5 SECONDS ( 160.1 MIN) CPU UTILIZATION: STEP = 102.51%, TOTAL = 31.12% $VIB IVIB= 1 IATOM= 6 ICOORD= 1 E= -274.3769024587 -9.190445660E-04-1.175615384E-04-1.719574258E-04 9.674496796E-05 2.154153247E-04 1.898234135E-04-9.034088887E-05 6.375326147E-06-6.413896319E-05 9.931998909E-05 -2.125522172E-04 2.002000723E-04-9.191748783E-04 1.101786705E-04-1.618874807E-04 6.188933658E-03 8.774951658E-06-1.788030304E-04 5.369759288E-05 6.831828189E-05 4.754861116E-05-4.101834533E-05-3.069677693E-04-1.663798532E-04 9.153936511E-06 -1.905076412E-05-1.457329126E-05-8.563136862E-05 1.370803908E-05 4.230073933E-05 1.256082534E-05-4.644570523E-06 1.267000644E-05 1.637833563E-04-9.105604476E-06 4.041915726E-05 1.042499613E-05 2.132771206E-05-1.783242466E-05-8.088513964E-05 -1.167690826E-05 4.392858866E-05 5.514404256E-05-6.891767105E-05 4.439163827E-05 -4.191186700E-05 3.050514463E-04-1.656797483E-04-2.728189783E-03 7.904184841E-07 -8.716898902E-04-1.691576378E-03-2.120084116E-06 1.231174268E-03-3.150895709E-05 3.723753645E-06-9.460181755E-06-3.005909976E-05 3.926542717E-07-2.180079886E-05 -3.042209419E-05-1.459451099E-06-8.253405332E-06 5.141158071E-02-1.717053206E-04 9.532241784E-03 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 0.009884 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 2990.0 SECONDS ( 49.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9606.6 SECONDS ( 160.1 MIN) CPU UTILIZATION: STEP = 119.95%, TOTAL = 31.12% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98550E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5630 - H 9 Y, SHELL 48, AO 155 0.5628 - H 13 Y, SHELL 66, AO 196 0.5582 - H 8 Y, SHELL 44, AO 149 0.5577 - H 16 Y, SHELL 78, AO 214 0.5559 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5545 - H 7 X, SHELL 40, AO 142 0.5541 - C 6 XY, SHELL 36, AO 136 0.5537 - H 15 X, SHELL 74, AO 207 0.5357 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5195 - C 1 XY, SHELL 6, AO 21 0.5176 - C 5 XY, SHELL 30, AO 113 0.4709 - H 8 Z, SHELL 44, AO 150 0.4704 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4148 - C 1 X, SHELL 2, AO 3 0.4146 - C 5 X, SHELL 26, AO 95 0.4136 - C 1 Z, SHELL 2, AO 5 0.4128 - C 5 Z, SHELL 26, AO 97 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4115 - C 1 Y, SHELL 2, AO 4 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4106 - C 12 X, SHELL 58, AO 171 0.4105 - C 5 Y, SHELL 26, AO 96 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3113 - H 15 S, SHELL 71, AO 204 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 7 Z, SHELL 40, AO 144 0.3065 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3058 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 10 Z, SHELL 52, AO 162 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2970 - C 1 XZ, SHELL 6, AO 22 0.2966 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2438 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2406 - C 5 YZ, SHELL 30, AO 115 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1935 - H 7 Y, SHELL 40, AO 143 0.1933 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1572 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1378 - C 1 ZZ, SHELL 6, AO 20 0.1373 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1107 - C 1 YY, SHELL 6, AO 19 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 3 XX, SHELL 18, AO 64 0.1099 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9453E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8192E-01 - C 1 Z, SHELL 3, AO 9 0.8118E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 2 Z, SHELL 9, AO 32 0.8020E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7642E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7263E-01 - C 1 Y, SHELL 3, AO 8 0.7166E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6939E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6729E-01 - C 1 X, SHELL 3, AO 7 0.6718E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2316E-01 - H 7 S, SHELL 38, AO 140 0.2309E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2264E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2203E-01 - H 8 S, SHELL 42, AO 146 0.2198E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2152E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1672E-01 - C 1 X, SHELL 4, AO 11 0.1647E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1356E-01 - C 1 Z, SHELL 4, AO 13 0.1345E-01 - C 5 Z, SHELL 28, AO 105 0.1313E-01 - C 1 Y, SHELL 4, AO 12 0.1306E-01 - C 5 Y, SHELL 28, AO 104 0.1243E-01 - C 2 Z, SHELL 10, AO 36 0.1239E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1124E-01 - C 2 Y, SHELL 10, AO 35 0.1118E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8263E-02 - H 7 S, SHELL 39, AO 141 0.8228E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6769E-02 - H 9 S, SHELL 47, AO 153 0.6617E-02 - H 10 S, SHELL 51, AO 159 0.6608E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5859E-02 - H 8 S, SHELL 43, AO 147 0.5844E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2169E-02 - C 1 S, SHELL 4, AO 10 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2144E-02 - C 5 S, SHELL 28, AO 102 0.1961E-02 - C 1 X, SHELL 5, AO 15 0.1943E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 2 X, SHELL 11, AO 38 0.1601E-02 - C 4 X, SHELL 23, AO 84 0.1242E-02 - C 1 Y, SHELL 5, AO 16 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1220E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1089E-02 - C 1 Z, SHELL 5, AO 17 0.1075E-02 - C 5 Z, SHELL 29, AO 109 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9170E-03 - C 2 Z, SHELL 11, AO 40 0.9144E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4340E-04 - C 1 S, SHELL 5, AO 14 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4268E-04 - C 5 S, SHELL 29, AO 106 0.4096E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350837849 70196 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.09 , TOTAL = 3000.1 SECONDS ( 50.0 MIN) WALL CLOCK TIME: STEP = 10.20 , TOTAL = 9616.8 SECONDS ( 160.3 MIN) CPU UTILIZATION: STEP = 98.92%, TOTAL = 31.20% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305041126 -273.305041126 0.011001143 0.000545504 0.000000000 1.000000000 2 1 0 -273.305053138 -0.000012012 0.003310377 0.000074231 0.000000000 1.000000000 3 2 0 -273.305053991 -0.000000853 0.000487861 0.000028235 0.000000000 1.000000000 4 3 0 -273.305054033 -0.000000041 0.000206617 0.000006217 0.000000000 1.000000000 5 4 0 -273.305054036 -0.000000003 0.000044737 0.000001643 0.000000000 1.000000000 6 5 0 -273.305054036 0.000000000 0.000002834 0.000000426 0.000000000 1.000000000 7 6 0 -273.305054036 0.000000000 0.000003595 0.000000093 0.000000000 1.000000000 8 7 0 -273.305054036 0.000000000 0.000001135 0.000000033 0.000000000 1.000000000 9 8 0 -273.305054036 0.000000000 0.000000216 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.75 SECONDS ( 1.97 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050540363 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.85 , TOTAL = 3018.0 SECONDS ( 50.3 MIN) WALL CLOCK TIME: STEP = 18.41 , TOTAL = 9635.2 SECONDS ( 160.6 MIN) CPU UTILIZATION: STEP = 96.92%, TOTAL = 31.32% Smallest alpha-alpha delta epsilon is: 0.48884947 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050540363 E(1)= 0.0 E(2)= -1.0718569220 E(MP2)= -274.3769109583 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.45 , TOTAL = 3046.4 SECONDS ( 50.8 MIN) WALL CLOCK TIME: STEP = 28.38 , TOTAL = 9663.6 SECONDS ( 161.1 MIN) CPU UTILIZATION: STEP = 100.27%, TOTAL = 31.52% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.16 , TOTAL = 3071.6 SECONDS ( 51.2 MIN) WALL CLOCK TIME: STEP = 22.92 , TOTAL = 9686.5 SECONDS ( 161.4 MIN) CPU UTILIZATION: STEP = 109.77%, TOTAL = 31.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 3071.7 SECONDS ( 51.2 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 9686.6 SECONDS ( 161.4 MIN) CPU UTILIZATION: STEP = 107.03%, TOTAL = 31.71% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.48 , TOTAL = 3093.2 SECONDS ( 51.6 MIN) WALL CLOCK TIME: STEP = 21.11 , TOTAL = 9707.7 SECONDS ( 161.8 MIN) CPU UTILIZATION: STEP = 101.76%, TOTAL = 31.86% $VIB IVIB= 1 IATOM= 6 ICOORD= 2 E= -274.3769109583 -2.148928232E-04-1.555834790E-03-5.968649340E-04 9.325685891E-05 3.147388671E-05 -2.074065709E-06-9.767187620E-05 1.095666324E-05-4.854466700E-05 4.072430126E-05 -1.605486059E-05 1.208358026E-04 5.901022379E-05-1.646909083E-03 4.964090972E-04 1.258573397E-04 4.590386672E-03-1.315162858E-05 5.654372720E-06-2.023805749E-04 -1.679062186E-04 5.871639958E-07-6.062810348E-05 1.205392146E-05-2.018934418E-06 -2.761353645E-05-1.094468430E-05-6.791016863E-05 2.244719621E-05 1.022236678E-05 1.081965583E-05-1.100722893E-05 1.294872016E-05 1.706241972E-04-1.428448206E-05 3.818248265E-05 8.637094315E-06 3.109190050E-05-3.168142958E-05-4.037509732E-05 -3.794023962E-07-2.257443692E-05 1.023725900E-04-2.382385938E-04 1.905420123E-04 -1.491009579E-05 2.250467874E-06 4.230483010E-05-1.773330750E-05-4.542777069E-04 5.210149310E-05-6.650322811E-05-4.645784575E-04-4.564923135E-05-3.189656143E-05 2.983534102E-06-7.277093000E-06-3.249206461E-05 2.400958982E-06-1.929201665E-05 -3.113964139E-05-1.804459232E-06-9.640319346E-06 4.795302007E-02 1.092893370E-03 8.818320029E-03 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.373287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3093.3 SECONDS ( 51.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9707.8 SECONDS ( 161.8 MIN) CPU UTILIZATION: STEP = 88.26%, TOTAL = 31.86% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98748E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6321 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6147 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5630 - H 13 Y, SHELL 66, AO 196 0.5630 - H 9 Y, SHELL 48, AO 155 0.5583 - H 8 Y, SHELL 44, AO 149 0.5583 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5548 - C 6 XY, SHELL 36, AO 136 0.5546 - C 12 XY, SHELL 62, AO 189 0.5540 - H 7 X, SHELL 40, AO 142 0.5540 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5195 - C 1 XY, SHELL 6, AO 21 0.5195 - C 5 XY, SHELL 30, AO 113 0.4707 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4219 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4148 - C 5 X, SHELL 26, AO 95 0.4148 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4116 - C 1 Y, SHELL 2, AO 4 0.4116 - C 5 Y, SHELL 26, AO 96 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4106 - C 12 X, SHELL 58, AO 171 0.4099 - C 6 Y, SHELL 32, AO 119 0.4099 - C 6 Z, SHELL 32, AO 120 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3657 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3104 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3077 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3063 - H 9 S, SHELL 45, AO 151 0.3058 - H 16 S, SHELL 75, AO 210 0.3058 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3029 - C 6 YZ, SHELL 36, AO 138 0.3023 - H 11 S, SHELL 53, AO 163 0.2969 - C 1 XZ, SHELL 6, AO 22 0.2969 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2593 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2432 - C 1 YZ, SHELL 6, AO 23 0.2432 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2126 - C 6 XZ, SHELL 36, AO 137 0.2061 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1677 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1572 - H 16 X, SHELL 78, AO 213 0.1572 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1287 - C 6 ZZ, SHELL 36, AO 135 0.1211 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1107 - C 1 YY, SHELL 6, AO 19 0.1107 - C 5 YY, SHELL 30, AO 111 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 3 XX, SHELL 18, AO 64 0.1057 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9590E-01 - C 6 Y, SHELL 33, AO 123 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8167E-01 - C 1 Z, SHELL 3, AO 9 0.8167E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7646E-01 - C 5 S, SHELL 27, AO 98 0.7646E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7259E-01 - C 1 Y, SHELL 3, AO 8 0.7259E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6939E-01 - C 4 X, SHELL 21, AO 76 0.6939E-01 - C 2 X, SHELL 9, AO 30 0.6896E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6728E-01 - C 5 X, SHELL 27, AO 99 0.6728E-01 - C 1 X, SHELL 3, AO 7 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6268E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2315E-01 - H 7 S, SHELL 38, AO 140 0.2315E-01 - H 15 S, SHELL 72, AO 205 0.2287E-01 - H 18 S, SHELL 84, AO 223 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2202E-01 - H 16 S, SHELL 76, AO 211 0.2202E-01 - H 8 S, SHELL 42, AO 146 0.2202E-01 - H 17 S, SHELL 80, AO 217 0.2155E-01 - H 13 S, SHELL 64, AO 193 0.2155E-01 - H 9 S, SHELL 46, AO 152 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1527E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1401E-01 - C 6 X, SHELL 34, AO 126 0.1368E-01 - C 6 Z, SHELL 34, AO 128 0.1352E-01 - C 5 Z, SHELL 28, AO 105 0.1352E-01 - C 1 Z, SHELL 4, AO 13 0.1317E-01 - C 1 Y, SHELL 4, AO 12 0.1317E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - C 2 Y, SHELL 10, AO 35 0.1123E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9706E-02 - C 3 X, SHELL 16, AO 57 0.9460E-02 - C 3 Z, SHELL 16, AO 59 0.8644E-02 - H 20 S, SHELL 93, AO 236 0.8259E-02 - H 18 S, SHELL 85, AO 224 0.8256E-02 - H 7 S, SHELL 39, AO 141 0.8256E-02 - H 15 S, SHELL 73, AO 206 0.7593E-02 - H 17 S, SHELL 81, AO 218 0.6768E-02 - H 13 S, SHELL 65, AO 194 0.6768E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5883E-02 - H 11 S, SHELL 55, AO 165 0.5856E-02 - H 8 S, SHELL 43, AO 147 0.5856E-02 - H 16 S, SHELL 77, AO 212 0.5281E-02 - C 6 X, SHELL 35, AO 130 0.4871E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2314E-02 - C 6 S, SHELL 34, AO 125 0.2168E-02 - C 5 S, SHELL 28, AO 102 0.2168E-02 - C 1 S, SHELL 4, AO 10 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.1956E-02 - C 1 X, SHELL 5, AO 15 0.1956E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1601E-02 - C 4 X, SHELL 23, AO 84 0.1601E-02 - C 2 X, SHELL 11, AO 38 0.1242E-02 - C 1 Y, SHELL 5, AO 16 0.1242E-02 - C 5 Y, SHELL 29, AO 108 0.1238E-02 - C 4 Y, SHELL 23, AO 85 0.1238E-02 - C 2 Y, SHELL 11, AO 39 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1081E-02 - C 5 Z, SHELL 29, AO 109 0.1080E-02 - C 1 Z, SHELL 5, AO 17 0.9915E-03 - C 3 X, SHELL 17, AO 61 0.9162E-03 - C 4 Z, SHELL 23, AO 86 0.9162E-03 - C 2 Z, SHELL 11, AO 40 0.8780E-03 - C 6 Y, SHELL 35, AO 131 0.6932E-03 - C 3 Z, SHELL 17, AO 63 0.5955E-03 - C 3 Y, SHELL 17, AO 62 0.1337E-03 - C 12 S, SHELL 61, AO 182 0.4338E-04 - C 5 S, SHELL 29, AO 106 0.4338E-04 - C 1 S, SHELL 5, AO 14 0.4316E-04 - C 4 S, SHELL 23, AO 83 0.4315E-04 - C 2 S, SHELL 11, AO 37 0.4130E-04 - C 6 S, SHELL 35, AO 129 0.3114E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350298780 70089 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.00 , TOTAL = 3103.2 SECONDS ( 51.7 MIN) WALL CLOCK TIME: STEP = 10.19 , TOTAL = 9718.0 SECONDS ( 162.0 MIN) CPU UTILIZATION: STEP = 98.16%, TOTAL = 31.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305093007 -273.305093007 0.011186100 0.000356193 0.000000000 1.000000000 2 1 0 -273.305105823 -0.000012815 0.001999616 0.000075513 0.000000000 1.000000000 3 2 0 -273.305106899 -0.000001076 0.000479380 0.000026892 0.000000000 1.000000000 4 3 0 -273.305106951 -0.000000052 0.000113733 0.000007692 0.000000000 1.000000000 5 4 0 -273.305106956 -0.000000005 0.000042840 0.000001907 0.000000000 1.000000000 6 5 0 -273.305106956 0.000000000 0.000007307 0.000000350 0.000000000 1.000000000 7 6 0 -273.305106956 0.000000000 0.000002925 0.000000152 0.000000000 1.000000000 8 7 0 -273.305106956 0.000000000 0.000000985 0.000000030 0.000000000 1.000000000 9 8 0 -273.305106956 0.000000000 0.000000152 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.86 SECONDS ( 1.98 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3051069560 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.91 , TOTAL = 3121.2 SECONDS ( 52.0 MIN) WALL CLOCK TIME: STEP = 17.53 , TOTAL = 9735.5 SECONDS ( 162.3 MIN) CPU UTILIZATION: STEP = 102.17%, TOTAL = 32.06% Smallest alpha-alpha delta epsilon is: 0.48849163 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051069560 E(1)= 0.0 E(2)= -1.0717990669 E(MP2)= -274.3769060229 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.63 , TOTAL = 3149.8 SECONDS ( 52.5 MIN) WALL CLOCK TIME: STEP = 27.72 , TOTAL = 9763.2 SECONDS ( 162.7 MIN) CPU UTILIZATION: STEP = 103.28%, TOTAL = 32.26% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.17 , TOTAL = 3173.0 SECONDS ( 52.9 MIN) WALL CLOCK TIME: STEP = 20.02 , TOTAL = 9783.2 SECONDS ( 163.1 MIN) CPU UTILIZATION: STEP = 115.73%, TOTAL = 32.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3173.1 SECONDS ( 52.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9783.4 SECONDS ( 163.1 MIN) CPU UTILIZATION: STEP = 97.72%, TOTAL = 32.43% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.23 , TOTAL = 3194.3 SECONDS ( 53.2 MIN) WALL CLOCK TIME: STEP = 20.91 , TOTAL = 9804.3 SECONDS ( 163.4 MIN) CPU UTILIZATION: STEP = 101.53%, TOTAL = 32.58% $VIB IVIB= 1 IATOM= 6 ICOORD= 3 E= -274.3769060229 -1.677041480E-04-5.136417578E-04-1.241463542E-03 5.141676791E-05-2.233356688E-04 -1.404657805E-04-1.133083037E-04 5.512167719E-06-3.420987101E-05 5.638494113E-05 2.278516264E-04-1.347854168E-04-1.695409805E-04 5.032920008E-04-1.232797398E-03 -1.383323070E-04 1.063639959E-05 5.572894171E-03 7.419147198E-05 1.797304504E-04 1.283013414E-04-1.699973755E-05-1.350457716E-04-5.288929889E-05-9.661094932E-06 -2.606370378E-05-2.483004126E-06-2.535176287E-05 1.398362747E-05-4.573020736E-05 1.097751178E-05-4.765573497E-06 2.037034296E-05 1.699682776E-04-8.826460438E-06 4.088412379E-05-8.570722583E-06 2.838161002E-05-5.877132102E-06-2.068941581E-05 -1.189625163E-05-4.408937873E-05 7.565181651E-05-1.803537300E-04 1.251988158E-04 -1.780071613E-05 1.329984254E-04-5.213427918E-05-9.225185545E-04 8.314532442E-07 -8.200980634E-04 1.270127193E-03-1.930803202E-06-2.045372179E-03-3.208510626E-05 4.265432063E-06-7.442736617E-06-3.516774577E-05 3.903752692E-07-2.157768585E-05 -3.098738528E-05-2.013847414E-06-6.232824115E-06 4.835839424E-02-1.734025990E-04 1.143447759E-02 ATOM 7 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.282613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 3194.4 SECONDS ( 53.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9804.3 SECONDS ( 163.4 MIN) CPU UTILIZATION: STEP = 132.92%, TOTAL = 32.58% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98579E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6162 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5628 - H 13 Y, SHELL 66, AO 196 0.5585 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5531 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5167 - C 1 XY, SHELL 6, AO 21 0.4711 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3078 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2965 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2430 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1942 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1572 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 1 YY, SHELL 6, AO 19 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8169E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7239E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6720E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2317E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 16 S, SHELL 76, AO 211 0.2199E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1650E-01 - C 1 X, SHELL 4, AO 11 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 6 Y, SHELL 34, AO 127 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1352E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1313E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1238E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9697E-02 - C 3 X, SHELL 16, AO 57 0.9434E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8330E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.8225E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6769E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5843E-02 - H 8 S, SHELL 43, AO 147 0.5225E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2154E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1945E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1229E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 4 Z, SHELL 23, AO 86 0.9154E-03 - C 2 Z, SHELL 11, AO 40 0.8580E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5958E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4292E-04 - C 1 S, SHELL 5, AO 14 0.4096E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350378153 70105 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.12 , TOTAL = 3204.5 SECONDS ( 53.4 MIN) WALL CLOCK TIME: STEP = 10.18 , TOTAL = 9814.5 SECONDS ( 163.6 MIN) CPU UTILIZATION: STEP = 99.50%, TOTAL = 32.65% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305061264 -273.305061264 0.003860487 0.000070305 0.000000000 1.000000000 2 1 0 -273.305062564 -0.000001300 0.001062231 0.000022644 0.000000000 1.000000000 3 2 0 -273.305062688 -0.000000123 0.000230259 0.000005313 0.000000000 1.000000000 4 3 0 -273.305062692 -0.000000004 0.000138393 0.000002338 0.000000000 1.000000000 5 4 0 -273.305062692 0.000000000 0.000009599 0.000000285 0.000000000 1.000000000 6 5 0 -273.305062692 0.000000000 0.000005509 0.000000080 0.000000000 1.000000000 7 6 0 -273.305062692 0.000000000 0.000001617 0.000000024 0.000000000 1.000000000 8 7 0 -273.305062692 0.000000000 0.000000208 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.16 SECONDS ( 1.90 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050626922 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.26 , TOTAL = 3219.8 SECONDS ( 53.7 MIN) WALL CLOCK TIME: STEP = 15.30 , TOTAL = 9829.8 SECONDS ( 163.8 MIN) CPU UTILIZATION: STEP = 99.73%, TOTAL = 32.76% Smallest alpha-alpha delta epsilon is: 0.48898163 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050626922 E(1)= 0.0 E(2)= -1.0718678037 E(MP2)= -274.3769304959 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.33 , TOTAL = 3248.1 SECONDS ( 54.1 MIN) WALL CLOCK TIME: STEP = 27.81 , TOTAL = 9857.6 SECONDS ( 164.3 MIN) CPU UTILIZATION: STEP = 101.87%, TOTAL = 32.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.93 , TOTAL = 3272.0 SECONDS ( 54.5 MIN) WALL CLOCK TIME: STEP = 21.12 , TOTAL = 9878.7 SECONDS ( 164.6 MIN) CPU UTILIZATION: STEP = 113.33%, TOTAL = 33.12% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3272.2 SECONDS ( 54.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9878.9 SECONDS ( 164.6 MIN) CPU UTILIZATION: STEP = 98.07%, TOTAL = 33.12% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.42 , TOTAL = 3293.6 SECONDS ( 54.9 MIN) WALL CLOCK TIME: STEP = 21.46 , TOTAL = 9900.3 SECONDS ( 165.0 MIN) CPU UTILIZATION: STEP = 99.82%, TOTAL = 33.27% $VIB IVIB= 1 IATOM= 7 ICOORD= 1 E= -274.3769304959 -6.468049955E-04 4.071856309E-04-3.495513220E-04 9.289651130E-05-1.620575983E-04 1.966707528E-04-1.286977952E-04 1.489030527E-05-2.307230811E-05 7.029011864E-05 -1.787151076E-05 6.116953502E-05-7.927185411E-05-3.303376751E-05-6.117903315E-05 1.355028819E-04-4.063262500E-05 5.373399504E-05 6.505996532E-04-3.886123380E-04 2.778024291E-04-6.135614512E-05 2.251329970E-04-1.466173178E-04 9.613268235E-06 -3.221659443E-05-2.663383012E-05-5.069956730E-05 1.609238111E-05-1.559033942E-05 1.136478022E-05-1.517824559E-05 2.136173240E-05 1.652529114E-04-6.956469778E-06 3.769514169E-05 3.731393032E-06 3.025101783E-05-2.344851039E-05-5.195299891E-05 -1.128519653E-05-5.823860235E-06 5.820329449E-05-1.697511518E-05 9.808395090E-06 -5.657796543E-06 2.635087525E-05 3.043174631E-05-2.100411965E-05 8.117198406E-07 5.384753833E-05-6.542972677E-05 3.157894955E-06-5.232277038E-05-2.877467991E-05 3.248204691E-06-1.031283831E-05-2.763101744E-05-8.389049770E-07-1.971787000E-05 -3.017411674E-05-1.462660525E-06-8.251265297E-06 4.928267079E-02 7.587989077E-04 8.473276369E-03 ATOM 7 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.064476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3293.6 SECONDS ( 54.9 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9900.4 SECONDS ( 165.0 MIN) CPU UTILIZATION: STEP = 89.01%, TOTAL = 33.27% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98542E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5502 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5167 - C 1 XY, SHELL 6, AO 21 0.4706 - H 16 Z, SHELL 78, AO 215 0.4704 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4146 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4129 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3104 - H 7 S, SHELL 37, AO 139 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3015 - H 7 Z, SHELL 40, AO 144 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2966 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2399 - C 1 YZ, SHELL 6, AO 23 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1907 - H 7 Y, SHELL 40, AO 143 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1373 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1100 - C 1 YY, SHELL 6, AO 19 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9453E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8083E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7627E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7139E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6715E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2275E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2199E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2152E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1657E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1347E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1239E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9697E-02 - C 3 X, SHELL 16, AO 57 0.9434E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8176E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5850E-02 - H 8 S, SHELL 43, AO 147 0.5228E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2152E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1229E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9151E-03 - C 2 Z, SHELL 11, AO 40 0.8589E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4300E-04 - C 1 S, SHELL 5, AO 14 0.4096E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350400751 70109 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.06 , TOTAL = 3303.7 SECONDS ( 55.1 MIN) WALL CLOCK TIME: STEP = 10.21 , TOTAL = 9910.6 SECONDS ( 165.2 MIN) CPU UTILIZATION: STEP = 98.54%, TOTAL = 33.33% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305113513 -273.305113513 0.001722463 0.000183030 0.000000000 1.000000000 2 1 0 -273.305117142 -0.000003629 0.000589557 0.000047659 0.000000000 1.000000000 3 2 0 -273.305117481 -0.000000339 0.000193427 0.000017468 0.000000000 1.000000000 4 3 0 -273.305117513 -0.000000031 0.000075598 0.000003191 0.000000000 1.000000000 5 4 0 -273.305117515 -0.000000002 0.000019840 0.000000937 0.000000000 1.000000000 6 5 0 -273.305117515 0.000000000 0.000003676 0.000000354 0.000000000 1.000000000 7 6 0 -273.305117515 0.000000000 0.000001348 0.000000063 0.000000000 1.000000000 8 7 0 -273.305117515 0.000000000 0.000000289 0.000000028 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.52 SECONDS ( 1.94 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051175147 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.60 , TOTAL = 3319.3 SECONDS ( 55.3 MIN) WALL CLOCK TIME: STEP = 15.97 , TOTAL = 9926.5 SECONDS ( 165.4 MIN) CPU UTILIZATION: STEP = 97.66%, TOTAL = 33.44% Smallest alpha-alpha delta epsilon is: 0.48907428 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051175147 E(1)= 0.0 E(2)= -1.0718042057 E(MP2)= -274.3769217204 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.97 , TOTAL = 3348.2 SECONDS ( 55.8 MIN) WALL CLOCK TIME: STEP = 28.19 , TOTAL = 9954.7 SECONDS ( 165.9 MIN) CPU UTILIZATION: STEP = 102.77%, TOTAL = 33.63% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.61 , TOTAL = 3368.8 SECONDS ( 56.1 MIN) WALL CLOCK TIME: STEP = 18.84 , TOTAL = 9973.6 SECONDS ( 166.2 MIN) CPU UTILIZATION: STEP = 109.38%, TOTAL = 33.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3369.0 SECONDS ( 56.1 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 9973.7 SECONDS ( 166.2 MIN) CPU UTILIZATION: STEP = 92.11%, TOTAL = 33.78% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.50 , TOTAL = 3390.5 SECONDS ( 56.5 MIN) WALL CLOCK TIME: STEP = 21.15 , TOTAL = 9994.9 SECONDS ( 166.6 MIN) CPU UTILIZATION: STEP = 101.66%, TOTAL = 33.92% $VIB IVIB= 1 IATOM= 7 ICOORD= 2 E= -274.3769217204 2.981530683E-04-2.203488812E-03 1.154685573E-03 6.916270635E-05 4.083459087E-05 4.025550706E-05-9.899269348E-05 1.310607042E-05-5.048197206E-05 7.228417209E-05 -1.833913236E-05 5.579409866E-05-9.619653809E-05-6.528830654E-05-1.135694980E-04 1.865468806E-04-2.133612705E-04 1.905566585E-04-3.548154648E-04 2.449357438E-03 -1.298685176E-03-1.633743725E-05-1.999403974E-05 1.112882298E-05-8.400747331E-07 -2.812281971E-05-1.954896041E-05-5.994801304E-05 1.711973215E-05-4.998092680E-06 1.224462647E-05-5.000657961E-06 1.252801550E-05 1.710217996E-04-6.592586467E-06 3.707091605E-05 2.963429805E-06 3.061657229E-05-2.254143413E-05-5.222315772E-05 -9.978023397E-06-4.173246026E-06 5.517089854E-05-3.253686799E-05 2.124191976E-05 -7.052908618E-06 3.352755557E-05 2.544194636E-05-2.761443121E-05 1.016018895E-05 5.225060290E-05-5.791410678E-05 6.263668351E-06-5.044730711E-05-3.202958770E-05 3.346573307E-06-9.502271094E-06-3.265278372E-05-3.997898317E-07-1.972386956E-05 -3.093038491E-05-1.230082226E-06-7.282232898E-06 4.808496190E-02-3.594685061E-03 1.123439188E-02 ATOM 7 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.925481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 3390.5 SECONDS ( 56.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9994.9 SECONDS ( 166.6 MIN) CPU UTILIZATION: STEP = 126.18%, TOTAL = 33.92% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98596E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5587 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5568 - H 7 X, SHELL 40, AO 142 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 2 XY, SHELL 12, AO 44 0.5358 - C 4 XY, SHELL 24, AO 90 0.5205 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 16 Z, SHELL 78, AO 215 0.4705 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4148 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4130 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4113 - C 1 Y, SHELL 2, AO 4 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3120 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3078 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2432 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1962 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1572 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1375 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1109 - C 1 YY, SHELL 6, AO 19 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8168E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7653E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7296E-01 - C 1 Y, SHELL 3, AO 8 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6730E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2337E-01 - H 7 S, SHELL 38, AO 140 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2152E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1347E-01 - C 1 Z, SHELL 4, AO 13 0.1315E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1239E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9699E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8279E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5228E-02 - C 6 X, SHELL 35, AO 130 0.4862E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2159E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1950E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9914E-03 - C 3 X, SHELL 17, AO 61 0.9156E-03 - C 4 Z, SHELL 23, AO 86 0.9141E-03 - C 2 Z, SHELL 11, AO 40 0.8587E-03 - C 6 Y, SHELL 35, AO 131 0.6923E-03 - C 3 Z, SHELL 17, AO 63 0.5952E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4302E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350350226 70099 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.05 , TOTAL = 3400.6 SECONDS ( 56.7 MIN) WALL CLOCK TIME: STEP = 10.17 , TOTAL = 10005.1 SECONDS ( 166.8 MIN) CPU UTILIZATION: STEP = 98.81%, TOTAL = 33.99% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305035569 -273.305035569 0.001126727 0.000134408 0.000000000 1.000000000 2 1 0 -273.305037891 -0.000002323 0.000270650 0.000029146 0.000000000 1.000000000 3 2 0 -273.305038108 -0.000000217 0.000126170 0.000011390 0.000000000 1.000000000 4 3 0 -273.305038126 -0.000000018 0.000041814 0.000002332 0.000000000 1.000000000 5 4 0 -273.305038128 -0.000000001 0.000010867 0.000000791 0.000000000 1.000000000 6 5 0 -273.305038128 0.000000000 0.000002557 0.000000276 0.000000000 1.000000000 7 6 0 -273.305038128 0.000000000 0.000001402 0.000000071 0.000000000 1.000000000 8 7 0 -273.305038128 0.000000000 0.000000343 0.000000023 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.99 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050381276 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.07 , TOTAL = 3415.6 SECONDS ( 56.9 MIN) WALL CLOCK TIME: STEP = 15.31 , TOTAL = 10020.4 SECONDS ( 167.0 MIN) CPU UTILIZATION: STEP = 98.46%, TOTAL = 34.09% Smallest alpha-alpha delta epsilon is: 0.48888837 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050381276 E(1)= 0.0 E(2)= -1.0718886338 E(MP2)= -274.3769267614 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.80 , TOTAL = 3444.4 SECONDS ( 57.4 MIN) WALL CLOCK TIME: STEP = 27.91 , TOTAL = 10048.3 SECONDS ( 167.5 MIN) CPU UTILIZATION: STEP = 103.16%, TOTAL = 34.28% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.89 , TOTAL = 3467.3 SECONDS ( 57.8 MIN) WALL CLOCK TIME: STEP = 20.42 , TOTAL = 10068.7 SECONDS ( 167.8 MIN) CPU UTILIZATION: STEP = 112.06%, TOTAL = 34.44% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3467.5 SECONDS ( 57.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10068.9 SECONDS ( 167.8 MIN) CPU UTILIZATION: STEP = 97.83%, TOTAL = 34.44% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.42 , TOTAL = 3488.9 SECONDS ( 58.1 MIN) WALL CLOCK TIME: STEP = 21.09 , TOTAL = 10089.9 SECONDS ( 168.2 MIN) CPU UTILIZATION: STEP = 101.57%, TOTAL = 34.58% $VIB IVIB= 1 IATOM= 7 ICOORD= 3 E= -274.3769267614 -3.486090763E-04 1.219258368E-03-1.360660508E-03 1.435804475E-05 2.439661297E-04 -9.658245947E-05-5.271413516E-05-1.658012112E-05-8.209235921E-05 6.995406323E-05 -2.712977640E-05 5.886568054E-05-8.995265299E-05-5.838690635E-05-8.434569817E-05 1.680940424E-04-1.726192061E-04 1.429756006E-04 3.144143738E-04-1.260644111E-03 1.436106435E-03-1.955504754E-05 5.108288836E-05-3.722821742E-05 1.773053181E-06 -2.986052332E-05-8.127879079E-06-6.558968255E-05 1.020646530E-05-3.958896880E-06 1.036479787E-05 1.069882000E-05 2.828469172E-06 1.751066117E-04-8.240953916E-06 4.176042918E-05 3.903427113E-06 3.128349998E-05-2.218154380E-05-5.272965850E-05 -9.202923537E-06-3.888208898E-06 5.530409232E-05-2.848830959E-05 1.539298829E-05 -6.531453465E-06 3.008438292E-05 2.682128195E-05-2.168576222E-05 7.843068854E-06 5.471428636E-05-6.055555974E-05 5.599519842E-06-4.400203037E-05-3.219569615E-05 3.542833101E-06-1.016628860E-05-3.205582638E-05-1.016268426E-06-1.780841834E-05 -3.109795562E-05-1.396875726E-06-8.422662726E-06 4.807624904E-02 2.544938924E-03 7.484011884E-03 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.579557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3488.9 SECONDS ( 58.1 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 10090.0 SECONDS ( 168.2 MIN) CPU UTILIZATION: STEP = 87.35%, TOTAL = 34.58% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98578E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5543 - H 8 Y, SHELL 44, AO 149 0.5541 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5537 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5170 - C 1 XY, SHELL 6, AO 21 0.4706 - H 16 Z, SHELL 78, AO 215 0.4647 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4169 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4146 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4130 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 15 Z, SHELL 74, AO 209 0.3066 - H 7 Z, SHELL 40, AO 144 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3047 - H 8 S, SHELL 41, AO 145 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2947 - C 1 XZ, SHELL 6, AO 22 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1933 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1541 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1375 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1102 - C 1 YY, SHELL 6, AO 19 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.1025 - C 1 XX, SHELL 6, AO 18 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9455E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8125E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7630E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7209E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6936E-01 - C 2 X, SHELL 9, AO 30 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6837E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6600E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2159E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1654E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1348E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9432E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8251E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6768E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6610E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5803E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4859E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2149E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1232E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9909E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9155E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 2 S, SHELL 11, AO 37 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4310E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350389714 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.02 , TOTAL = 3498.9 SECONDS ( 58.3 MIN) WALL CLOCK TIME: STEP = 10.25 , TOTAL = 10100.2 SECONDS ( 168.3 MIN) CPU UTILIZATION: STEP = 97.71%, TOTAL = 34.64% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305121327 -273.305121327 0.004564152 0.000207071 0.000000000 1.000000000 2 1 0 -273.305125820 -0.000004493 0.001456612 0.000047210 0.000000000 1.000000000 3 2 0 -273.305126238 -0.000000418 0.000290321 0.000020278 0.000000000 1.000000000 4 3 0 -273.305126280 -0.000000042 0.000109550 0.000003471 0.000000000 1.000000000 5 4 0 -273.305126282 -0.000000003 0.000017280 0.000001298 0.000000000 1.000000000 6 5 0 -273.305126283 0.000000000 0.000004467 0.000000400 0.000000000 1.000000000 7 6 0 -273.305126283 0.000000000 0.000001260 0.000000070 0.000000000 1.000000000 8 7 0 -273.305126283 0.000000000 0.000000506 0.000000025 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.23 SECONDS ( 1.90 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051262826 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.32 , TOTAL = 3514.3 SECONDS ( 58.6 MIN) WALL CLOCK TIME: STEP = 15.75 , TOTAL = 10116.0 SECONDS ( 168.6 MIN) CPU UTILIZATION: STEP = 97.29%, TOTAL = 34.74% Smallest alpha-alpha delta epsilon is: 0.48901392 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051262826 E(1)= 0.0 E(2)= -1.0717923326 E(MP2)= -274.3769186151 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.69 , TOTAL = 3542.9 SECONDS ( 59.0 MIN) WALL CLOCK TIME: STEP = 27.64 , TOTAL = 10143.6 SECONDS ( 169.1 MIN) CPU UTILIZATION: STEP = 103.81%, TOTAL = 34.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.50 , TOTAL = 3563.4 SECONDS ( 59.4 MIN) WALL CLOCK TIME: STEP = 19.32 , TOTAL = 10162.9 SECONDS ( 169.4 MIN) CPU UTILIZATION: STEP = 106.07%, TOTAL = 35.06% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3563.6 SECONDS ( 59.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10163.1 SECONDS ( 169.4 MIN) CPU UTILIZATION: STEP = 97.56%, TOTAL = 35.06% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.40 , TOTAL = 3585.0 SECONDS ( 59.7 MIN) WALL CLOCK TIME: STEP = 21.09 , TOTAL = 10184.2 SECONDS ( 169.7 MIN) CPU UTILIZATION: STEP = 101.50%, TOTAL = 35.20% $VIB IVIB= 1 IATOM= 8 ICOORD= 1 E= -274.3769186151 -2.922581872E-03-9.280997575E-05-8.841013273E-04-1.382418387E-04 2.115731676E-05 -1.302608160E-05-9.962957491E-05 9.661005154E-06-5.682740794E-05 7.023090727E-05 -2.382215287E-05 6.461060292E-05-7.950720993E-05-2.715406011E-05-5.725890279E-05 1.001529255E-04 1.508254379E-05 1.641409794E-05-1.161861235E-06 6.547521810E-06 -3.557884226E-07 3.100248111E-03 9.152250884E-05 9.088581983E-04-1.422475347E-05 -2.753595015E-05 2.127993310E-05-5.019055004E-05 1.524373082E-05-7.036724616E-06 1.318431006E-05-4.817149415E-06 1.356098762E-05 1.654477851E-04-4.534929644E-06 3.747210135E-05 5.003207069E-06 3.242836713E-05-2.298976719E-05-5.211640768E-05 -1.176402341E-05-5.325614260E-06 5.668584828E-05-1.714002232E-05 1.034219044E-05 -7.367899458E-06 2.450692553E-05 3.006321570E-05-8.097397274E-06-4.155426788E-06 4.399168864E-05-5.779277668E-05-4.492037823E-06-5.436569080E-05-2.683492835E-05 3.949513134E-06-1.109244655E-05-2.199857446E-05 1.335229002E-07-2.643243469E-05 -3.120745052E-05-2.007227394E-06-7.780828754E-06 4.424679713E-02-8.464607374E-04 7.793487428E-03 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.491280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3585.0 SECONDS ( 59.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 10184.2 SECONDS ( 169.7 MIN) CPU UTILIZATION: STEP = 89.40%, TOTAL = 35.20% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98697E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5591 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5547 - H 7 X, SHELL 40, AO 142 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5196 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 16 Z, SHELL 78, AO 215 0.4705 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4221 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3113 - H 7 S, SHELL 37, AO 139 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3055 - H 8 S, SHELL 41, AO 145 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2966 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1569 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1375 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1103 - C 1 YY, SHELL 6, AO 19 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1032 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9453E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8153E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7641E-01 - C 5 S, SHELL 27, AO 98 0.7635E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7526E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7220E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6713E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2192E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1349E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1303E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1213E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9691E-02 - C 3 X, SHELL 16, AO 57 0.9432E-02 - C 3 Z, SHELL 16, AO 59 0.8644E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8244E-02 - H 7 S, SHELL 39, AO 141 0.8244E-02 - H 15 S, SHELL 73, AO 206 0.7619E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5849E-02 - H 16 S, SHELL 77, AO 212 0.5836E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4859E-02 - C 12 Z, SHELL 61, AO 185 0.3682E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2301E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2163E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2154E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1951E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1199E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.8585E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4318E-04 - C 2 S, SHELL 11, AO 37 0.4306E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4101E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350390291 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.16 , TOTAL = 3595.2 SECONDS ( 59.9 MIN) WALL CLOCK TIME: STEP = 10.28 , TOTAL = 10194.5 SECONDS ( 169.9 MIN) CPU UTILIZATION: STEP = 98.79%, TOTAL = 35.27% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305070464 -273.305070464 0.003774934 0.000074192 0.000000000 1.000000000 2 1 0 -273.305071654 -0.000001190 0.001206694 0.000026751 0.000000000 1.000000000 3 2 0 -273.305071766 -0.000000112 0.000113185 0.000004754 0.000000000 1.000000000 4 3 0 -273.305071770 -0.000000004 0.000057164 0.000003361 0.000000000 1.000000000 5 4 0 -273.305071771 -0.000000001 0.000006349 0.000000463 0.000000000 1.000000000 6 5 0 -273.305071771 0.000000000 0.000002290 0.000000151 0.000000000 1.000000000 7 6 0 -273.305071771 0.000000000 0.000000974 0.000000024 0.000000000 1.000000000 8 7 0 -273.305071771 0.000000000 0.000000078 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.77 SECONDS ( 1.97 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050717712 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.83 , TOTAL = 3611.0 SECONDS ( 60.2 MIN) WALL CLOCK TIME: STEP = 15.77 , TOTAL = 10210.3 SECONDS ( 170.2 MIN) CPU UTILIZATION: STEP = 100.38%, TOTAL = 35.37% Smallest alpha-alpha delta epsilon is: 0.48909099 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050717712 E(1)= 0.0 E(2)= -1.0718599325 E(MP2)= -274.3769317037 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.30 , TOTAL = 3639.3 SECONDS ( 60.7 MIN) WALL CLOCK TIME: STEP = 27.63 , TOTAL = 10237.9 SECONDS ( 170.6 MIN) CPU UTILIZATION: STEP = 102.41%, TOTAL = 35.55% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.20 , TOTAL = 3660.5 SECONDS ( 61.0 MIN) WALL CLOCK TIME: STEP = 18.90 , TOTAL = 10256.8 SECONDS ( 170.9 MIN) CPU UTILIZATION: STEP = 112.19%, TOTAL = 35.69% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3660.6 SECONDS ( 61.0 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 10256.9 SECONDS ( 170.9 MIN) CPU UTILIZATION: STEP = 92.32%, TOTAL = 35.69% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.62 , TOTAL = 3682.3 SECONDS ( 61.4 MIN) WALL CLOCK TIME: STEP = 21.64 , TOTAL = 10278.6 SECONDS ( 171.3 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 35.82% $VIB IVIB= 1 IATOM= 8 ICOORD= 2 E= -274.3769317037 -1.846220200E-04-4.684656930E-04-9.094379981E-05 7.795976585E-05 2.216453831E-05 5.751742984E-05-1.053010905E-04 2.274402830E-06-4.976423362E-05 7.130518544E-05 -2.307451915E-05 6.114446272E-05-9.262714789E-05-1.074346615E-05-6.269031101E-05 -1.415060704E-04-2.014015282E-05-7.649546264E-05 3.110742919E-04 2.768757571E-05 9.559746944E-05 1.093029565E-04 4.936117571E-04 8.511308366E-05 2.268328608E-06 -1.899379749E-05-2.476843863E-05-5.370043639E-05 1.266107226E-05-5.486102999E-06 1.134176876E-05-5.851211314E-06 1.316019462E-05 1.698109572E-04-6.898603502E-06 4.433911579E-05 6.188690985E-06 3.078798659E-05-2.372753543E-05-5.200441858E-05 -1.014964328E-05-4.502153570E-06 5.873219573E-05-1.332628527E-05 9.457771165E-06 -1.767987436E-06 2.755040631E-05 3.043427766E-05-3.428971467E-05-4.514584472E-05 1.504063977E-05-5.864131924E-05 8.229703879E-06-4.481818056E-05-3.165081348E-05 3.217965706E-06-1.027668133E-05-3.121603960E-05-3.537916661E-06-9.454898081E-06 -3.065708350E-05-1.858274643E-06-8.876646448E-06 4.842957434E-02 7.558095638E-04 8.102451969E-03 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.112156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3682.3 SECONDS ( 61.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 10278.6 SECONDS ( 171.3 MIN) CPU UTILIZATION: STEP = 88.89%, TOTAL = 35.82% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98640E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5567 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - C 6 XY, SHELL 36, AO 136 0.5533 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5179 - C 1 XY, SHELL 6, AO 21 0.4718 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4221 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4145 - C 1 X, SHELL 2, AO 3 0.4133 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 15 Z, SHELL 74, AO 209 0.3066 - H 7 Z, SHELL 40, AO 144 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3055 - H 8 S, SHELL 41, AO 145 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2974 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2893 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1558 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1104 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1028 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9454E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8167E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7716E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7211E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6939E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6841E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6669E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2189E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1653E-01 - C 1 X, SHELL 4, AO 11 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1364E-01 - C 6 Z, SHELL 34, AO 128 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1312E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 15 S, SHELL 73, AO 206 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6774E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6616E-02 - H 10 S, SHELL 51, AO 159 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5854E-02 - H 16 S, SHELL 77, AO 212 0.5841E-02 - H 8 S, SHELL 43, AO 147 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1199E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9155E-03 - C 2 Z, SHELL 11, AO 40 0.8579E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4318E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4301E-04 - C 1 S, SHELL 5, AO 14 0.4101E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350361110 70102 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.05 , TOTAL = 3692.3 SECONDS ( 61.5 MIN) WALL CLOCK TIME: STEP = 10.16 , TOTAL = 10288.8 SECONDS ( 171.5 MIN) CPU UTILIZATION: STEP = 98.86%, TOTAL = 35.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305099747 -273.305099747 0.001487407 0.000084391 0.000000000 1.000000000 2 1 0 -273.305101300 -0.000001553 0.000469609 0.000025200 0.000000000 1.000000000 3 2 0 -273.305101441 -0.000000141 0.000088419 0.000007002 0.000000000 1.000000000 4 3 0 -273.305101449 -0.000000008 0.000035404 0.000001894 0.000000000 1.000000000 5 4 0 -273.305101450 -0.000000001 0.000007630 0.000000415 0.000000000 1.000000000 6 5 0 -273.305101450 0.000000000 0.000002627 0.000000190 0.000000000 1.000000000 7 6 0 -273.305101450 0.000000000 0.000000947 0.000000067 0.000000000 1.000000000 8 7 0 -273.305101450 0.000000000 0.000000212 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.33 SECONDS ( 1.92 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051014501 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.41 , TOTAL = 3707.8 SECONDS ( 61.8 MIN) WALL CLOCK TIME: STEP = 15.76 , TOTAL = 10304.5 SECONDS ( 171.7 MIN) CPU UTILIZATION: STEP = 97.81%, TOTAL = 35.98% Smallest alpha-alpha delta epsilon is: 0.48903794 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051014501 E(1)= 0.0 E(2)= -1.0718280776 E(MP2)= -274.3769295277 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.36 , TOTAL = 3736.1 SECONDS ( 62.3 MIN) WALL CLOCK TIME: STEP = 28.00 , TOTAL = 10332.5 SECONDS ( 172.2 MIN) CPU UTILIZATION: STEP = 101.28%, TOTAL = 36.16% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.84 , TOTAL = 3757.0 SECONDS ( 62.6 MIN) WALL CLOCK TIME: STEP = 19.64 , TOTAL = 10352.2 SECONDS ( 172.5 MIN) CPU UTILIZATION: STEP = 106.12%, TOTAL = 36.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 3757.1 SECONDS ( 62.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10352.3 SECONDS ( 172.5 MIN) CPU UTILIZATION: STEP = 109.01%, TOTAL = 36.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.51 , TOTAL = 3778.6 SECONDS ( 63.0 MIN) WALL CLOCK TIME: STEP = 21.11 , TOTAL = 10373.4 SECONDS ( 172.9 MIN) CPU UTILIZATION: STEP = 101.89%, TOTAL = 36.43% $VIB IVIB= 1 IATOM= 8 ICOORD= 3 E= -274.3769295277 -8.808349229E-04-4.062532116E-06-8.114382399E-04 3.382841797E-04 3.162949422E-05 1.437249589E-04-1.016257538E-04 1.189743637E-06-3.673680990E-05 7.031122010E-05 -2.222936898E-05 5.948987526E-05-7.775049137E-05-1.616181650E-05-5.472472964E-05 -6.031744973E-05-6.055609724E-06-5.449727683E-05-1.212692195E-04 8.134828318E-07 -5.170088770E-05 8.592878654E-04 2.776804512E-05 8.682535056E-04 4.482898067E-05 -2.322255048E-05-5.928299330E-05-6.536297499E-05 1.177029803E-05 3.833537740E-06 7.399458605E-06-7.647748048E-06 1.425895717E-05 1.654984315E-04-1.954545597E-06 3.293276183E-05 3.847718604E-06 2.991744223E-05-2.427333907E-05-5.224106513E-05 -9.779650854E-06-4.420061615E-06 5.752276606E-05-1.433962716E-05 8.438551598E-06 -5.210136231E-06 2.751584824E-05 3.259407423E-05-2.400095444E-05-3.943131725E-05 3.395526590E-05-6.260371142E-05 3.991046000E-06-4.974822562E-05-3.238353608E-05 2.539775264E-06-8.509740471E-06-3.289598861E-05 1.031355678E-05-3.340143647E-05 -3.048441719E-05-2.563965116E-06-8.747747772E-06 4.647137606E-02-1.253202056E-03 9.011100036E-03 ATOM 9 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.142257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3778.7 SECONDS ( 63.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 10373.5 SECONDS ( 172.9 MIN) CPU UTILIZATION: STEP = 87.92%, TOTAL = 36.43% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98624E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5665 - C 3 XY, SHELL 18, AO 67 0.5664 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5562 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5540 - H 7 X, SHELL 40, AO 142 0.5372 - C 2 XY, SHELL 12, AO 44 0.5358 - C 4 XY, SHELL 24, AO 90 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4533 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4171 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4148 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4122 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4113 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3072 - H 9 S, SHELL 45, AO 151 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 10 Z, SHELL 52, AO 162 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2934 - C 2 XZ, SHELL 12, AO 45 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1626 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1106 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 1 XX, SHELL 6, AO 18 0.1034 - C 2 XX, SHELL 12, AO 41 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.9533E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8053E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7871E-01 - C 3 Z, SHELL 15, AO 55 0.7716E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7540E-01 - C 2 S, SHELL 9, AO 29 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7270E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7062E-01 - C 2 X, SHELL 9, AO 30 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6726E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2193E-01 - H 9 S, SHELL 46, AO 152 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1503E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1243E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9439E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6829E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5854E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4864E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2172E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2158E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1951E-02 - C 1 X, SHELL 5, AO 15 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1232E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9155E-03 - C 2 Z, SHELL 11, AO 40 0.8589E-03 - C 6 Y, SHELL 35, AO 131 0.6923E-03 - C 3 Z, SHELL 17, AO 63 0.5955E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4318E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4302E-04 - C 1 S, SHELL 5, AO 14 0.4099E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350348345 70099 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.06 , TOTAL = 3788.7 SECONDS ( 63.1 MIN) WALL CLOCK TIME: STEP = 10.20 , TOTAL = 10383.7 SECONDS ( 173.1 MIN) CPU UTILIZATION: STEP = 98.69%, TOTAL = 36.49% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305000164 -273.305000164 0.001155547 0.000250214 0.000000000 1.000000000 2 1 0 -273.305004539 -0.000004375 0.000335841 0.000044281 0.000000000 1.000000000 3 2 0 -273.305004955 -0.000000416 0.000137998 0.000024797 0.000000000 1.000000000 4 3 0 -273.305004996 -0.000000041 0.000081767 0.000003829 0.000000000 1.000000000 5 4 0 -273.305004999 -0.000000003 0.000012217 0.000001148 0.000000000 1.000000000 6 5 0 -273.305004999 0.000000000 0.000003631 0.000000359 0.000000000 1.000000000 7 6 0 -273.305004999 0.000000000 0.000002185 0.000000055 0.000000000 1.000000000 8 7 0 -273.305004999 0.000000000 0.000000517 0.000000020 0.000000000 1.000000000 9 8 0 -273.305004999 0.000000000 0.000000080 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.25 SECONDS ( 2.03 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050049988 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.31 , TOTAL = 3807.0 SECONDS ( 63.5 MIN) WALL CLOCK TIME: STEP = 19.35 , TOTAL = 10403.0 SECONDS ( 173.4 MIN) CPU UTILIZATION: STEP = 94.66%, TOTAL = 36.60% Smallest alpha-alpha delta epsilon is: 0.48909447 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050049988 E(1)= 0.0 E(2)= -1.0719141687 E(MP2)= -274.3769191675 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.19 , TOTAL = 3836.2 SECONDS ( 63.9 MIN) WALL CLOCK TIME: STEP = 29.23 , TOTAL = 10432.3 SECONDS ( 173.9 MIN) CPU UTILIZATION: STEP = 99.85%, TOTAL = 36.77% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.95 , TOTAL = 3858.2 SECONDS ( 64.3 MIN) WALL CLOCK TIME: STEP = 19.31 , TOTAL = 10451.6 SECONDS ( 174.2 MIN) CPU UTILIZATION: STEP = 113.66%, TOTAL = 36.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3858.3 SECONDS ( 64.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10451.7 SECONDS ( 174.2 MIN) CPU UTILIZATION: STEP = 98.32%, TOTAL = 36.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.00 , TOTAL = 3880.3 SECONDS ( 64.7 MIN) WALL CLOCK TIME: STEP = 22.26 , TOTAL = 10474.0 SECONDS ( 174.6 MIN) CPU UTILIZATION: STEP = 98.83%, TOTAL = 37.05% $VIB IVIB= 1 IATOM= 9 ICOORD= 1 E= -274.3769191675 -3.025780327E-04 2.480286901E-05-1.400085898E-04-2.619160203E-03 1.101024849E-04 -7.796721187E-04-1.287868588E-04-8.102666305E-06-5.542395974E-05 6.813856601E-05 -2.450639410E-05 6.332196498E-05-8.192460179E-05-2.699446877E-05-5.695753010E-05 1.396584462E-04 1.575718132E-06 1.491713923E-05 6.012957967E-05 1.234979098E-05 1.154911785E-05-2.358908766E-05-3.269054128E-05 6.903466038E-05 2.952109495E-03 -1.201618746E-04 8.625581554E-04-1.018786557E-04 2.154818636E-05-1.568098753E-05 1.915461951E-05-3.800891723E-06 1.077041007E-05 1.857111500E-04 2.187601768E-06 3.314080584E-05 6.253933482E-06 3.520988685E-05-2.033217165E-05-4.941878472E-05 -9.385968359E-06-4.581558060E-06 5.447059198E-05-1.548340123E-05 9.166395125E-06 -6.604156154E-06 2.811691668E-05 2.753436417E-05-1.820100161E-05 8.615322624E-06 5.494877692E-05-5.810228795E-05-3.891740237E-06-5.028879716E-05-3.500768202E-05 3.338116157E-06-1.033846874E-05-3.022221412E-05-1.048225569E-06-1.720826910E-05 -3.015281629E-05-1.780721069E-06-6.449338742E-06 4.397350984E-02 6.584136023E-04 7.536647246E-03 ATOM 9 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.462435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3880.3 SECONDS ( 64.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 10474.0 SECONDS ( 174.6 MIN) CPU UTILIZATION: STEP = 85.21%, TOTAL = 37.05% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98759E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5640 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5579 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5564 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5540 - H 7 X, SHELL 40, AO 142 0.5367 - C 2 XY, SHELL 12, AO 44 0.5358 - C 4 XY, SHELL 24, AO 90 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4169 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3091 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3061 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 10 Z, SHELL 52, AO 162 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2910 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1593 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1342 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1104 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1025 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.9530E-01 - C 3 Y, SHELL 15, AO 54 0.9455E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8019E-01 - C 2 Z, SHELL 9, AO 32 0.7869E-01 - C 3 Z, SHELL 15, AO 55 0.7713E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7642E-01 - C 1 S, SHELL 3, AO 6 0.7525E-01 - C 4 S, SHELL 21, AO 75 0.7520E-01 - C 2 S, SHELL 9, AO 29 0.7269E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6930E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2264E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2146E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1658E-01 - C 1 X, SHELL 4, AO 11 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1498E-01 - C 6 Y, SHELL 34, AO 127 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1308E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1239E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1115E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9701E-02 - C 3 X, SHELL 16, AO 57 0.9429E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.8244E-02 - H 7 S, SHELL 39, AO 141 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6753E-02 - H 9 S, SHELL 47, AO 153 0.6611E-02 - H 14 S, SHELL 69, AO 200 0.6608E-02 - H 10 S, SHELL 51, AO 159 0.5877E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5850E-02 - H 8 S, SHELL 43, AO 147 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4858E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2162E-02 - C 2 S, SHELL 10, AO 33 0.2155E-02 - C 5 S, SHELL 28, AO 102 0.2155E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1764E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9914E-03 - C 3 X, SHELL 17, AO 61 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.9156E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6926E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4324E-04 - C 2 S, SHELL 11, AO 37 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4307E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4101E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350390581 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.23 , TOTAL = 3890.6 SECONDS ( 64.8 MIN) WALL CLOCK TIME: STEP = 10.37 , TOTAL = 10484.4 SECONDS ( 174.7 MIN) CPU UTILIZATION: STEP = 98.73%, TOTAL = 37.11% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305071028 -273.305071028 0.001467510 0.000077440 0.000000000 1.000000000 2 1 0 -273.305072213 -0.000001185 0.000391293 0.000020218 0.000000000 1.000000000 3 2 0 -273.305072326 -0.000000113 0.000070090 0.000004898 0.000000000 1.000000000 4 3 0 -273.305072330 -0.000000004 0.000035624 0.000002809 0.000000000 1.000000000 5 4 0 -273.305072330 -0.000000001 0.000006516 0.000000355 0.000000000 1.000000000 6 5 0 -273.305072330 0.000000000 0.000002739 0.000000150 0.000000000 1.000000000 7 6 0 -273.305072330 0.000000000 0.000000562 0.000000037 0.000000000 1.000000000 8 7 0 -273.305072330 0.000000000 0.000000143 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.68 SECONDS ( 1.96 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050723305 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.79 , TOTAL = 3906.4 SECONDS ( 65.1 MIN) WALL CLOCK TIME: STEP = 17.12 , TOTAL = 10501.5 SECONDS ( 175.0 MIN) CPU UTILIZATION: STEP = 92.24%, TOTAL = 37.20% Smallest alpha-alpha delta epsilon is: 0.48905266 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050723305 E(1)= 0.0 E(2)= -1.0718593705 E(MP2)= -274.3769317010 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 30.01 , TOTAL = 3936.4 SECONDS ( 65.6 MIN) WALL CLOCK TIME: STEP = 30.71 , TOTAL = 10532.2 SECONDS ( 175.5 MIN) CPU UTILIZATION: STEP = 97.73%, TOTAL = 37.37% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 3957.0 SECONDS ( 65.9 MIN) WALL CLOCK TIME: STEP = 23.85 , TOTAL = 10556.0 SECONDS ( 175.9 MIN) CPU UTILIZATION: STEP = 86.48%, TOTAL = 37.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3957.1 SECONDS ( 66.0 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 10556.2 SECONDS ( 175.9 MIN) CPU UTILIZATION: STEP = 94.19%, TOTAL = 37.49% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.64 , TOTAL = 3978.8 SECONDS ( 66.3 MIN) WALL CLOCK TIME: STEP = 21.76 , TOTAL = 10578.0 SECONDS ( 176.3 MIN) CPU UTILIZATION: STEP = 99.42%, TOTAL = 37.61% $VIB IVIB= 1 IATOM= 9 ICOORD= 2 E= -274.3769317010 -9.433543988E-05 1.667468787E-05-6.961290864E-05 1.458313779E-04-4.603957797E-04 6.589538768E-05 1.718914934E-04-2.005201966E-05 5.785353573E-05 7.912171615E-05 -7.462860304E-06 6.287593093E-05-8.456975400E-05-3.249965193E-05-5.688458666E-05 1.428733446E-04 9.619346841E-06 2.871029415E-05 4.934574438E-05 1.587937115E-05 1.070028136E-05-6.033351044E-06-2.309516590E-05 3.184644481E-05-8.664116303E-05 4.902874263E-04-8.184584110E-05-3.104745409E-04 2.281483982E-05-9.503486028E-05 8.298165847E-06 6.158842576E-06 7.028134320E-06 1.637465414E-04-5.597687405E-05 6.185905029E-05-7.309410133E-07 2.652461423E-05-2.550244661E-05-5.579077720E-05 -7.243616338E-06-4.886551036E-06 5.500287760E-05-1.641986225E-05 8.473028992E-06 -9.599302824E-06 3.061739255E-05 2.822589495E-05-2.222113477E-05 2.486833189E-06 4.682631941E-05-6.396716554E-05-2.893571203E-06-5.124980382E-05-1.753468729E-05 4.422837772E-06 1.262220552E-06-3.259531771E-05-1.973538734E-07-2.079306133E-05 -3.161768642E-05 7.505635193E-07-5.746462889E-06 4.760936032E-02 8.261735066E-04 9.500677454E-03 ATOM 9 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.227080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3978.8 SECONDS ( 66.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 10578.0 SECONDS ( 176.3 MIN) CPU UTILIZATION: STEP = 81.24%, TOTAL = 37.61% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98428E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6280 - H 19 X, SHELL 90, AO 231 0.6280 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5665 - C 3 XY, SHELL 18, AO 67 0.5644 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5567 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5364 - C 2 XY, SHELL 12, AO 44 0.5358 - C 4 XY, SHELL 24, AO 90 0.5185 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4466 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4172 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4122 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3091 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3066 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 10 Z, SHELL 52, AO 162 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2907 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2438 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1610 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1104 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1031 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9533E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8010E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7712E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7269E-01 - C 2 Y, SHELL 9, AO 31 0.7264E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.7000E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6722E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2264E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1504E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1236E-01 - C 2 Z, SHELL 10, AO 36 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1119E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9691E-02 - C 3 X, SHELL 16, AO 57 0.9421E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.8241E-02 - H 7 S, SHELL 39, AO 141 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6782E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6611E-02 - H 14 S, SHELL 69, AO 200 0.6608E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5849E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2851E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1953E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1238E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9155E-03 - C 2 Z, SHELL 11, AO 40 0.8583E-03 - C 6 Y, SHELL 35, AO 131 0.6915E-03 - C 3 Z, SHELL 17, AO 63 0.5961E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 4 S, SHELL 23, AO 83 0.4318E-04 - C 2 S, SHELL 11, AO 37 0.4306E-04 - C 5 S, SHELL 29, AO 106 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350370196 70103 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.11 , TOTAL = 3988.9 SECONDS ( 66.5 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 10588.3 SECONDS ( 176.5 MIN) CPU UTILIZATION: STEP = 98.00%, TOTAL = 37.67% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305045629 -273.305045629 0.001525906 0.000092996 0.000000000 1.000000000 2 1 0 -273.305047237 -0.000001608 0.000437871 0.000023902 0.000000000 1.000000000 3 2 0 -273.305047386 -0.000000149 0.000107686 0.000007518 0.000000000 1.000000000 4 3 0 -273.305047396 -0.000000010 0.000057978 0.000002318 0.000000000 1.000000000 5 4 0 -273.305047397 -0.000000001 0.000011434 0.000000510 0.000000000 1.000000000 6 5 0 -273.305047397 0.000000000 0.000002745 0.000000198 0.000000000 1.000000000 7 6 0 -273.305047397 0.000000000 0.000001223 0.000000067 0.000000000 1.000000000 8 7 0 -273.305047397 0.000000000 0.000000205 0.000000010 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.90 SECONDS ( 1.86 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050473966 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.99 , TOTAL = 4003.9 SECONDS ( 66.7 MIN) WALL CLOCK TIME: STEP = 15.29 , TOTAL = 10603.6 SECONDS ( 176.7 MIN) CPU UTILIZATION: STEP = 98.04%, TOTAL = 37.76% Smallest alpha-alpha delta epsilon is: 0.48908756 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050473966 E(1)= 0.0 E(2)= -1.0718823703 E(MP2)= -274.3769297669 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.02 , TOTAL = 4032.9 SECONDS ( 67.2 MIN) WALL CLOCK TIME: STEP = 28.42 , TOTAL = 10632.0 SECONDS ( 177.2 MIN) CPU UTILIZATION: STEP = 102.11%, TOTAL = 37.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.06 , TOTAL = 4054.0 SECONDS ( 67.6 MIN) WALL CLOCK TIME: STEP = 19.40 , TOTAL = 10651.4 SECONDS ( 177.5 MIN) CPU UTILIZATION: STEP = 108.53%, TOTAL = 38.06% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4054.1 SECONDS ( 67.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10651.6 SECONDS ( 177.5 MIN) CPU UTILIZATION: STEP = 97.07%, TOTAL = 38.06% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.64 , TOTAL = 4075.8 SECONDS ( 67.9 MIN) WALL CLOCK TIME: STEP = 21.38 , TOTAL = 10672.9 SECONDS ( 177.9 MIN) CPU UTILIZATION: STEP = 101.21%, TOTAL = 38.19% $VIB IVIB= 1 IATOM= 9 ICOORD= 3 E= -274.3769297669 1.942014080E-04 1.249564163E-05-7.574650707E-07-7.804878152E-04 4.359086295E-05 -7.198029110E-04-2.838953839E-04 5.379283357E-06-1.364339026E-04 7.095509674E-05 -3.079690525E-05 6.184347941E-05-8.175800668E-05-3.103365113E-05-5.988258563E-05 1.394397567E-04 1.342056296E-05 4.444235956E-05 4.617857057E-05 1.589945886E-05 2.388802603E-05 3.407778824E-05-3.756403800E-05-1.250360007E-05 8.999869012E-04 -9.180818649E-05 8.691107268E-04-2.265867169E-04 2.900033589E-05-7.380069057E-05 9.547008800E-06-1.035370012E-05 1.357536412E-05 1.746954994E-04 3.651129306E-05 1.889129092E-05 6.518829860E-06 3.313077645E-05-1.774924827E-05-4.854548914E-05 -1.160107530E-05-6.264130602E-06 5.420190544E-05-1.688718372E-05 9.967760112E-06 -7.737120588E-06 3.113950509E-05 2.626168618E-05-2.883157640E-05 2.533690537E-07 4.672029891E-05-6.648538277E-05 1.408673090E-06-5.036622495E-05-4.590700405E-05 7.775316804E-06-1.477960043E-05-3.353201527E-05 7.575572688E-07-1.842395570E-05 -2.603625433E-05-7.178958594E-07-3.936676646E-06 4.576511920E-02 8.004751157E-04 8.248013158E-03 ATOM 10 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.900182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 4075.8 SECONDS ( 67.9 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 10673.0 SECONDS ( 177.9 MIN) CPU UTILIZATION: STEP = 128.65%, TOTAL = 38.19% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98627E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5975 - H 11 Y, SHELL 56, AO 167 0.5773 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5624 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5565 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5374 - C 2 XY, SHELL 12, AO 44 0.5358 - C 4 XY, SHELL 24, AO 90 0.5185 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4468 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4120 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3046 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2914 - C 2 XZ, SHELL 12, AO 45 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2893 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2401 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 14 Y, SHELL 70, AO 202 0.1921 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1342 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 2 YY, SHELL 12, AO 42 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8010E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7244E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6942E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3093E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2263E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2155E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1510E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1239E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1118E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9432E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 7 S, SHELL 39, AO 141 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6781E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6629E-02 - H 10 S, SHELL 51, AO 159 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.5884E-02 - H 11 S, SHELL 55, AO 165 0.5853E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5225E-02 - C 6 X, SHELL 35, AO 130 0.4855E-02 - C 12 Z, SHELL 61, AO 185 0.3682E-02 - C 12 S, SHELL 60, AO 178 0.2850E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2167E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2158E-02 - C 1 S, SHELL 4, AO 10 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1609E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9905E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 2 Z, SHELL 11, AO 40 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1334E-03 - C 12 S, SHELL 61, AO 182 0.4330E-04 - C 2 S, SHELL 11, AO 37 0.4323E-04 - C 4 S, SHELL 23, AO 83 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350355865 70101 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.11 , TOTAL = 4085.9 SECONDS ( 68.1 MIN) WALL CLOCK TIME: STEP = 10.24 , TOTAL = 10683.2 SECONDS ( 178.1 MIN) CPU UTILIZATION: STEP = 98.76%, TOTAL = 38.25% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305090256 -273.305090256 0.002057621 0.000075830 0.000000000 1.000000000 2 1 0 -273.305091519 -0.000001263 0.000524736 0.000021213 0.000000000 1.000000000 3 2 0 -273.305091640 -0.000000121 0.000114426 0.000003897 0.000000000 1.000000000 4 3 0 -273.305091644 -0.000000004 0.000064843 0.000002066 0.000000000 1.000000000 5 4 0 -273.305091645 0.000000000 0.000003209 0.000000334 0.000000000 1.000000000 6 5 0 -273.305091645 0.000000000 0.000002286 0.000000066 0.000000000 1.000000000 7 6 0 -273.305091645 0.000000000 0.000000459 0.000000021 0.000000000 1.000000000 8 7 0 -273.305091645 0.000000000 0.000000083 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.77 SECONDS ( 1.97 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050916446 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.88 , TOTAL = 4101.8 SECONDS ( 68.4 MIN) WALL CLOCK TIME: STEP = 15.80 , TOTAL = 10699.0 SECONDS ( 178.3 MIN) CPU UTILIZATION: STEP = 100.53%, TOTAL = 38.34% Smallest alpha-alpha delta epsilon is: 0.48910797 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050916446 E(1)= 0.0 E(2)= -1.0718400964 E(MP2)= -274.3769317409 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.66 , TOTAL = 4130.5 SECONDS ( 68.8 MIN) WALL CLOCK TIME: STEP = 28.96 , TOTAL = 10728.0 SECONDS ( 178.8 MIN) CPU UTILIZATION: STEP = 98.94%, TOTAL = 38.50% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.87 , TOTAL = 4152.3 SECONDS ( 69.2 MIN) WALL CLOCK TIME: STEP = 19.08 , TOTAL = 10747.1 SECONDS ( 179.1 MIN) CPU UTILIZATION: STEP = 114.64%, TOTAL = 38.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4152.5 SECONDS ( 69.2 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 10747.2 SECONDS ( 179.1 MIN) CPU UTILIZATION: STEP = 96.61%, TOTAL = 38.64% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.98 , TOTAL = 4174.4 SECONDS ( 69.6 MIN) WALL CLOCK TIME: STEP = 22.01 , TOTAL = 10769.2 SECONDS ( 179.5 MIN) CPU UTILIZATION: STEP = 99.86%, TOTAL = 38.76% $VIB IVIB= 1 IATOM= 10 ICOORD= 1 E= -274.3769317409 -5.255675379E-05 2.129192582E-04 6.670938905E-05-4.758869035E-04-3.102083738E-04 -1.795538082E-04-1.060363725E-04 4.327599005E-05-3.498745969E-05 7.206681369E-05 -2.043453474E-05 5.681989190E-05-8.206233917E-05-3.271351584E-05-5.945111849E-05 1.057077527E-04-1.455079741E-06 5.775014372E-05 5.920236961E-05 1.259916485E-05 3.275407554E-06-4.187108030E-07-2.948234882E-05 1.816277340E-05-4.254858083E-05 -2.823505866E-04-1.906673765E-04 5.089596378E-04 3.650963714E-04 2.236595933E-04 8.464982665E-06-8.129215588E-06 1.172313473E-05 1.745207343E-04-5.650715830E-07 4.318543982E-05 6.344170345E-06 3.448392552E-05-1.963777003E-05-4.753849924E-05 -1.038830023E-05-4.520425326E-06 5.460592995E-05-1.611673082E-05 8.322759692E-06 -7.937105840E-06 3.054031380E-05 2.722570335E-05-2.022559564E-05 2.664649340E-06 5.154802276E-05-6.011213043E-05 8.542402453E-06-4.281173237E-05-3.235903932E-05 2.280664058E-06-8.313491208E-06-3.272403584E-05 3.516143857E-07-1.823466087E-05 -2.946632471E-05-9.105960945E-07-1.020441574E-05 4.917677409E-02-1.229061731E-03 8.797454302E-03 ATOM 10 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.060066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 4174.5 SECONDS ( 69.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 10769.2 SECONDS ( 179.5 MIN) CPU UTILIZATION: STEP = 131.01%, TOTAL = 38.76% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98626E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 19 X, SHELL 90, AO 231 0.6280 - H 21 X, SHELL 98, AO 243 0.6163 - H 18 Y, SHELL 86, AO 226 0.5975 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5523 - H 10 X, SHELL 52, AO 160 0.5358 - C 4 XY, SHELL 24, AO 90 0.5340 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4471 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4169 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 2 Z, SHELL 8, AO 28 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3083 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - H 10 Z, SHELL 52, AO 162 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2910 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2384 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 14 Y, SHELL 70, AO 202 0.1901 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1340 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1101 - C 2 YY, SHELL 12, AO 42 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.9528E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9027E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7949E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7512E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7187E-01 - C 2 Y, SHELL 9, AO 31 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6931E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2228E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2199E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2152E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1496E-01 - C 2 X, SHELL 10, AO 34 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1348E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1238E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9439E-02 - C 3 Z, SHELL 16, AO 59 0.8644E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6768E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6551E-02 - H 10 S, SHELL 51, AO 159 0.5879E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5228E-02 - C 6 X, SHELL 35, AO 130 0.4858E-02 - C 12 Z, SHELL 61, AO 185 0.3682E-02 - C 12 S, SHELL 60, AO 178 0.2851E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2161E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.1953E-02 - C 1 X, SHELL 5, AO 15 0.1953E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9904E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 4 Z, SHELL 23, AO 86 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5958E-03 - C 3 Y, SHELL 17, AO 62 0.1334E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4320E-04 - C 4 S, SHELL 23, AO 83 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350404086 70111 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.23 , TOTAL = 4184.7 SECONDS ( 69.7 MIN) WALL CLOCK TIME: STEP = 10.42 , TOTAL = 10779.7 SECONDS ( 179.7 MIN) CPU UTILIZATION: STEP = 98.19%, TOTAL = 38.82% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305112853 -273.305112853 0.000980636 0.000191010 0.000000000 1.000000000 2 1 0 -273.305116477 -0.000003624 0.000379522 0.000039157 0.000000000 1.000000000 3 2 0 -273.305116813 -0.000000336 0.000100594 0.000018133 0.000000000 1.000000000 4 3 0 -273.305116845 -0.000000032 0.000049015 0.000003085 0.000000000 1.000000000 5 4 0 -273.305116847 -0.000000002 0.000017274 0.000001132 0.000000000 1.000000000 6 5 0 -273.305116847 0.000000000 0.000002906 0.000000361 0.000000000 1.000000000 7 6 0 -273.305116847 0.000000000 0.000001080 0.000000065 0.000000000 1.000000000 8 7 0 -273.305116847 0.000000000 0.000000309 0.000000029 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.90 SECONDS ( 1.86 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051168469 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.99 , TOTAL = 4199.7 SECONDS ( 70.0 MIN) WALL CLOCK TIME: STEP = 15.94 , TOTAL = 10795.6 SECONDS ( 179.9 MIN) CPU UTILIZATION: STEP = 94.04%, TOTAL = 38.90% Smallest alpha-alpha delta epsilon is: 0.48903535 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051168469 E(1)= 0.0 E(2)= -1.0718049632 E(MP2)= -274.3769218101 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.09 , TOTAL = 4228.8 SECONDS ( 70.5 MIN) WALL CLOCK TIME: STEP = 28.38 , TOTAL = 10824.0 SECONDS ( 180.4 MIN) CPU UTILIZATION: STEP = 102.51%, TOTAL = 39.07% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.36 , TOTAL = 4250.2 SECONDS ( 70.8 MIN) WALL CLOCK TIME: STEP = 19.94 , TOTAL = 10843.9 SECONDS ( 180.7 MIN) CPU UTILIZATION: STEP = 107.12%, TOTAL = 39.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4250.3 SECONDS ( 70.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10844.1 SECONDS ( 180.7 MIN) CPU UTILIZATION: STEP = 97.80%, TOTAL = 39.19% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 4271.9 SECONDS ( 71.2 MIN) WALL CLOCK TIME: STEP = 21.58 , TOTAL = 10865.7 SECONDS ( 181.1 MIN) CPU UTILIZATION: STEP = 100.11%, TOTAL = 39.32% $VIB IVIB= 1 IATOM= 10 ICOORD= 2 E= -274.3769218101 -8.187292633E-05 3.857789078E-05-5.282774579E-05-2.673384633E-04-2.181259663E-03 -1.169511556E-03-1.385250062E-04-2.343119701E-04-2.141215485E-04 7.701974479E-05 -5.717202940E-05 1.177673066E-04-8.538672897E-05-2.532711628E-05-5.361029037E-05 1.350330117E-04 1.816271325E-05 2.803847235E-05 5.675349883E-05 2.055370413E-05 1.016017204E-05-4.037373383E-06-3.201526582E-05 2.619954141E-05 1.196672089E-05 -1.729939827E-05-2.774895832E-06 3.049450061E-04 2.435102901E-03 1.304251661E-03 6.897382925E-06 2.006851453E-06 1.280169936E-05 1.625434518E-04 2.186145570E-06 2.255491586E-05 2.984583011E-06 3.356136378E-05-2.164092840E-05-5.178573666E-05 -2.683759789E-05-1.658497215E-05 5.567167585E-05-1.615828419E-05 8.113969789E-06 -6.215459414E-06 3.053730688E-05 2.706073747E-05-2.346043670E-05 4.907709285E-07 4.898894776E-05-6.492668149E-05-1.742833781E-06-5.007527687E-05-3.506273005E-05 8.829950092E-06-7.627916600E-06-3.159749144E-05 1.815436472E-07-1.818006281E-05 -2.360604217E-05 1.933017902E-06 1.017770457E-06 4.786815036E-02-3.397894085E-03 6.522271377E-03 ATOM 10 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.653642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 4272.0 SECONDS ( 71.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 10865.7 SECONDS ( 181.1 MIN) CPU UTILIZATION: STEP = 130.05%, TOTAL = 39.32% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98558E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5621 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5533 - H 10 X, SHELL 52, AO 160 0.5358 - C 4 XY, SHELL 24, AO 90 0.5338 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4169 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4118 - C 2 Y, SHELL 8, AO 27 0.4114 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3086 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3044 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2398 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 14 Y, SHELL 70, AO 202 0.1900 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1344 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1098 - C 2 YY, SHELL 12, AO 42 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9030E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8009E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7518E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7182E-01 - C 2 Y, SHELL 9, AO 31 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6932E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2241E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1658E-01 - C 5 X, SHELL 28, AO 103 0.1501E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1244E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1115E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9431E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8329E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.7620E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6584E-02 - H 10 S, SHELL 51, AO 159 0.5884E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5850E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3685E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2163E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1196E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9918E-03 - C 3 X, SHELL 17, AO 61 0.9156E-03 - C 4 Z, SHELL 23, AO 86 0.9155E-03 - C 2 Z, SHELL 11, AO 40 0.8588E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5955E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4095E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350384487 70106 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.97 , TOTAL = 4281.9 SECONDS ( 71.4 MIN) WALL CLOCK TIME: STEP = 10.36 , TOTAL = 10876.0 SECONDS ( 181.3 MIN) CPU UTILIZATION: STEP = 96.25%, TOTAL = 39.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305111889 -273.305111889 0.000954574 0.000122458 0.000000000 1.000000000 2 1 0 -273.305114219 -0.000002329 0.000265075 0.000036676 0.000000000 1.000000000 3 2 0 -273.305114436 -0.000000217 0.000074186 0.000011238 0.000000000 1.000000000 4 3 0 -273.305114454 -0.000000018 0.000040825 0.000002200 0.000000000 1.000000000 5 4 0 -273.305114456 -0.000000001 0.000008393 0.000000787 0.000000000 1.000000000 6 5 0 -273.305114456 0.000000000 0.000002719 0.000000263 0.000000000 1.000000000 7 6 0 -273.305114456 0.000000000 0.000001208 0.000000066 0.000000000 1.000000000 8 7 0 -273.305114456 0.000000000 0.000000160 0.000000023 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.41 SECONDS ( 1.93 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051144556 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.48 , TOTAL = 4297.4 SECONDS ( 71.6 MIN) WALL CLOCK TIME: STEP = 15.75 , TOTAL = 10891.8 SECONDS ( 181.5 MIN) CPU UTILIZATION: STEP = 98.26%, TOTAL = 39.46% Smallest alpha-alpha delta epsilon is: 0.48922897 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051144556 E(1)= 0.0 E(2)= -1.0718124159 E(MP2)= -274.3769268715 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.69 , TOTAL = 4326.1 SECONDS ( 72.1 MIN) WALL CLOCK TIME: STEP = 28.11 , TOTAL = 10919.9 SECONDS ( 182.0 MIN) CPU UTILIZATION: STEP = 102.04%, TOTAL = 39.62% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.54 , TOTAL = 4348.6 SECONDS ( 72.5 MIN) WALL CLOCK TIME: STEP = 22.52 , TOTAL = 10942.4 SECONDS ( 182.4 MIN) CPU UTILIZATION: STEP = 100.10%, TOTAL = 39.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4348.8 SECONDS ( 72.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10942.6 SECONDS ( 182.4 MIN) CPU UTILIZATION: STEP = 97.97%, TOTAL = 39.74% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.51 , TOTAL = 4370.3 SECONDS ( 72.8 MIN) WALL CLOCK TIME: STEP = 21.16 , TOTAL = 10963.7 SECONDS ( 182.7 MIN) CPU UTILIZATION: STEP = 101.68%, TOTAL = 39.86% $VIB IVIB= 1 IATOM= 10 ICOORD= 3 E= -274.3769268715 -1.354638775E-04-1.935580709E-04-2.135382847E-04-1.719794498E-04-1.189900134E-03 -1.248663892E-03-7.880158941E-05 1.753678096E-04 5.374140204E-05 6.116982653E-05 1.204003878E-05 4.025498455E-05-8.205965068E-05-2.581735168E-05-6.255014470E-05 1.834507456E-04 2.548169698E-05-1.283869529E-05 4.471978297E-05 1.784385885E-05 1.535132918E-05-6.892997051E-06-3.084794229E-05 3.770522982E-05-5.893095218E-06 -1.166979174E-04-8.652576581E-05 1.782616442E-04 1.314861157E-03 1.434986420E-03 1.258578043E-05-1.292188383E-05 1.921441267E-05 1.789166982E-04-3.899651684E-06 5.015388701E-05 4.650662799E-06 3.008910925E-05-2.382970306E-05-5.105507701E-05 9.848765153E-07 2.010042908E-06 5.418705957E-05-1.766879105E-05 1.065989110E-05 -7.658280126E-06 2.952824688E-05 2.851055868E-05-2.206863467E-05 6.226859825E-06 5.172793199E-05-6.258373501E-05-1.993297114E-05-6.041544309E-05-2.979939550E-05 2.683754841E-06-7.793487728E-06-3.309665182E-05-7.407515476E-07-1.982565634E-05 -3.058976658E-05-3.121942724E-06-8.335016737E-06 4.835997044E-02-3.218685557E-03 7.332139145E-03 ATOM 11 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.464621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 4370.3 SECONDS ( 72.8 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 10963.8 SECONDS ( 182.7 MIN) CPU UTILIZATION: STEP = 57.56%, TOTAL = 39.86% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98957E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6279 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.6003 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5672 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4111 - C 3 X, SHELL 14, AO 49 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4107 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4082 - C 3 Y, SHELL 14, AO 50 0.4078 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3029 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2952 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2893 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2481 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2201 - C 3 XZ, SHELL 18, AO 68 0.2192 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1349 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1166 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1104 - C 3 XX, SHELL 18, AO 64 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9535E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7951E-01 - C 3 Z, SHELL 15, AO 55 0.7758E-01 - C 3 X, SHELL 15, AO 53 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7266E-01 - C 4 Y, SHELL 21, AO 77 0.7266E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7018E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6851E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1968E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1242E-01 - C 4 Z, SHELL 22, AO 82 0.1242E-01 - C 2 Z, SHELL 10, AO 36 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9670E-02 - C 3 X, SHELL 16, AO 57 0.9463E-02 - C 3 Z, SHELL 16, AO 59 0.8647E-02 - H 20 S, SHELL 93, AO 236 0.8329E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6769E-02 - H 13 S, SHELL 65, AO 194 0.6769E-02 - H 9 S, SHELL 47, AO 153 0.6611E-02 - H 14 S, SHELL 69, AO 200 0.6610E-02 - H 10 S, SHELL 51, AO 159 0.5926E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5223E-02 - C 6 X, SHELL 35, AO 130 0.4862E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2855E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1768E-02 - C 3 S, SHELL 16, AO 56 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9924E-03 - C 3 X, SHELL 17, AO 61 0.9156E-03 - C 4 Z, SHELL 23, AO 86 0.9155E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6917E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1337E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3117E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350354068 70100 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.14 , TOTAL = 4380.5 SECONDS ( 73.0 MIN) WALL CLOCK TIME: STEP = 10.81 , TOTAL = 10974.6 SECONDS ( 182.9 MIN) CPU UTILIZATION: STEP = 93.82%, TOTAL = 39.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305015125 -273.305015125 0.001960239 0.000337548 0.000000000 1.000000000 2 1 0 -273.305018355 -0.000003230 0.000767829 0.000058829 0.000000000 1.000000000 3 2 0 -273.305018665 -0.000000310 0.000135982 0.000033386 0.000000000 1.000000000 4 3 0 -273.305018697 -0.000000032 0.000055106 0.000005934 0.000000000 1.000000000 5 4 0 -273.305018699 -0.000000002 0.000013649 0.000001267 0.000000000 1.000000000 6 5 0 -273.305018700 0.000000000 0.000005461 0.000000404 0.000000000 1.000000000 7 6 0 -273.305018700 0.000000000 0.000002141 0.000000061 0.000000000 1.000000000 8 7 0 -273.305018700 0.000000000 0.000000234 0.000000031 0.000000000 1.000000000 9 8 0 -273.305018700 0.000000000 0.000000115 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.92 SECONDS ( 1.99 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050186996 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.02 , TOTAL = 4398.5 SECONDS ( 73.3 MIN) WALL CLOCK TIME: STEP = 20.44 , TOTAL = 10995.0 SECONDS ( 183.3 MIN) CPU UTILIZATION: STEP = 88.16%, TOTAL = 40.00% Smallest alpha-alpha delta epsilon is: 0.48908820 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050186996 E(1)= 0.0 E(2)= -1.0719047350 E(MP2)= -274.3769234346 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.61 , TOTAL = 4427.1 SECONDS ( 73.8 MIN) WALL CLOCK TIME: STEP = 27.90 , TOTAL = 11022.9 SECONDS ( 183.7 MIN) CPU UTILIZATION: STEP = 102.54%, TOTAL = 40.16% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.01 , TOTAL = 4448.1 SECONDS ( 74.1 MIN) WALL CLOCK TIME: STEP = 19.67 , TOTAL = 11042.6 SECONDS ( 184.0 MIN) CPU UTILIZATION: STEP = 106.83%, TOTAL = 40.28% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 4448.2 SECONDS ( 74.1 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 11042.8 SECONDS ( 184.0 MIN) CPU UTILIZATION: STEP = 84.91%, TOTAL = 40.28% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.45 , TOTAL = 4469.7 SECONDS ( 74.5 MIN) WALL CLOCK TIME: STEP = 21.28 , TOTAL = 11064.0 SECONDS ( 184.4 MIN) CPU UTILIZATION: STEP = 100.79%, TOTAL = 40.40% $VIB IVIB= 1 IATOM= 11 ICOORD= 1 E= -274.3769234346 -7.351799749E-05 2.578757922E-05-7.328465894E-05 9.131957898E-05 3.955738272E-05 1.692971005E-05-1.988136682E-03 3.453702228E-06 1.222306246E-03 9.242804340E-05 -3.430582454E-05 2.536126916E-05-7.470110347E-05-3.306280882E-05-6.361948187E-05 1.347762168E-04 8.351796445E-06 2.885774202E-05 5.385016269E-05 1.719458705E-05 1.193845473E-05-4.460621804E-06-3.179763020E-05 2.328547249E-05 1.091058720E-05 -3.067463463E-05-2.110994443E-05-5.894950913E-05 8.535119740E-06-5.281922797E-06 2.097997880E-03-4.608985365E-06-1.314383123E-03-8.087598500E-05-8.587113098E-06 2.182485136E-04 1.236772827E-05 3.307398853E-05-2.432276311E-05-5.421517918E-05 -6.434778099E-06-3.629825472E-06 5.528543630E-05-1.786618341E-05 8.761861445E-06 -5.317511696E-06 2.992803353E-05 2.408472265E-05-2.292536127E-05 7.585403380E-07 4.889336899E-05-6.361206901E-05-2.027523617E-06-5.137042819E-05-2.209324433E-05 8.485878354E-06-6.944118145E-06-7.916001255E-05 4.219971435E-07-5.903465750E-05 -2.097035752E-05-6.183123277E-06-5.686437614E-06 4.523944404E-02-1.693704308E-04 1.133500799E-02 ATOM 11 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.010126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 4469.7 SECONDS ( 74.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 11064.1 SECONDS ( 184.4 MIN) CPU UTILIZATION: STEP = 88.65%, TOTAL = 40.40% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98593E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 19 X, SHELL 90, AO 231 0.6279 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5560 - H 14 X, SHELL 70, AO 201 0.5557 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 2 XY, SHELL 12, AO 44 0.5357 - C 4 XY, SHELL 24, AO 90 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2407 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7266E-01 - C 2 Y, SHELL 9, AO 31 0.7264E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 8 S, SHELL 42, AO 146 0.2199E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2152E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1658E-01 - C 5 X, SHELL 28, AO 103 0.1501E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1497E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1242E-01 - C 2 Z, SHELL 10, AO 36 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8244E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 9 S, SHELL 47, AO 153 0.6768E-02 - H 13 S, SHELL 65, AO 194 0.6616E-02 - H 10 S, SHELL 51, AO 159 0.6609E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1953E-02 - C 1 X, SHELL 5, AO 15 0.1951E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9166E-03 - C 2 Z, SHELL 11, AO 40 0.9148E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4323E-04 - C 4 S, SHELL 23, AO 83 0.4320E-04 - C 2 S, SHELL 11, AO 37 0.4306E-04 - C 1 S, SHELL 5, AO 14 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350533709 70136 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.16 , TOTAL = 4479.9 SECONDS ( 74.7 MIN) WALL CLOCK TIME: STEP = 10.41 , TOTAL = 11074.5 SECONDS ( 184.6 MIN) CPU UTILIZATION: STEP = 97.55%, TOTAL = 40.45% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305075180 -273.305075180 0.006244131 0.000155320 0.000000000 1.000000000 2 1 0 -273.305076410 -0.000001230 0.001342264 0.000041637 0.000000000 1.000000000 3 2 0 -273.305076521 -0.000000111 0.000203482 0.000008259 0.000000000 1.000000000 4 3 0 -273.305076525 -0.000000004 0.000108566 0.000002277 0.000000000 1.000000000 5 4 0 -273.305076525 0.000000000 0.000003742 0.000000581 0.000000000 1.000000000 6 5 0 -273.305076525 0.000000000 0.000006405 0.000000206 0.000000000 1.000000000 7 6 0 -273.305076525 0.000000000 0.000001440 0.000000051 0.000000000 1.000000000 8 7 0 -273.305076525 0.000000000 0.000000190 0.000000010 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.58 SECONDS ( 1.95 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050765249 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.62 , TOTAL = 4495.5 SECONDS ( 74.9 MIN) WALL CLOCK TIME: STEP = 16.44 , TOTAL = 11090.9 SECONDS ( 184.8 MIN) CPU UTILIZATION: STEP = 94.98%, TOTAL = 40.53% Smallest alpha-alpha delta epsilon is: 0.48902235 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050765249 E(1)= 0.0 E(2)= -1.0718546385 E(MP2)= -274.3769311635 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.39 , TOTAL = 4523.9 SECONDS ( 75.4 MIN) WALL CLOCK TIME: STEP = 28.70 , TOTAL = 11119.6 SECONDS ( 185.3 MIN) CPU UTILIZATION: STEP = 98.94%, TOTAL = 40.68% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.48 , TOTAL = 4547.4 SECONDS ( 75.8 MIN) WALL CLOCK TIME: STEP = 21.10 , TOTAL = 11140.7 SECONDS ( 185.7 MIN) CPU UTILIZATION: STEP = 111.25%, TOTAL = 40.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4547.5 SECONDS ( 75.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11140.9 SECONDS ( 185.7 MIN) CPU UTILIZATION: STEP = 98.03%, TOTAL = 40.82% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.53 , TOTAL = 4569.0 SECONDS ( 76.2 MIN) WALL CLOCK TIME: STEP = 21.11 , TOTAL = 11162.0 SECONDS ( 186.0 MIN) CPU UTILIZATION: STEP = 101.98%, TOTAL = 40.93% $VIB IVIB= 1 IATOM= 11 ICOORD= 2 E= -274.3769311635 -6.257717577E-05-2.801197733E-05-4.696015764E-05-1.449796572E-04 1.404929957E-05 2.694152974E-04-1.021698284E-04-4.619569417E-04-4.300971662E-05 2.799431437E-04 -3.420900728E-05-1.527673903E-04-1.012095929E-04-7.883565137E-05-8.316202685E-05 1.354257967E-04 1.218961192E-06 2.595440974E-05 4.275754731E-05 1.565989147E-05 2.752466467E-05-7.066612554E-06-3.349427562E-05 2.403694448E-05 3.415044428E-06 -1.733701506E-05-2.514859887E-05-6.021027225E-05 1.903455969E-05-1.512046258E-05 1.490661422E-05 5.499517020E-04 9.807060680E-06 1.706345570E-04-7.419343750E-06 3.860354495E-05 3.146619638E-06 4.134054958E-05-1.746000773E-05-4.817821128E-05 -3.630124644E-06 2.771688746E-06 6.516511598E-05-1.678895144E-05-6.034789454E-06 -7.484943916E-06 2.925246692E-05 3.053186556E-05-2.284181950E-05 2.368661998E-06 4.859296608E-05-6.326597879E-05 4.089893996E-07-5.134642858E-05-2.900155692E-05 3.295589760E-06-1.272753663E-05-3.237753161E-05 6.664469815E-06-1.928252708E-05 -3.403125835E-05-1.561852908E-06-4.218799616E-06 4.794366435E-02 4.559792656E-05 8.864380168E-03 ATOM 11 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.514722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 4569.1 SECONDS ( 76.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 11162.0 SECONDS ( 186.0 MIN) CPU UTILIZATION: STEP = 127.67%, TOTAL = 40.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98531E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5950 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5650 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5356 - C 4 XY, SHELL 24, AO 90 0.5356 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4474 - H 13 Z, SHELL 66, AO 197 0.4474 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 3 X, SHELL 14, AO 49 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 3 Y, SHELL 14, AO 50 0.4077 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3113 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3016 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2419 - H 11 Z, SHELL 56, AO 168 0.2416 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2164 - C 3 XZ, SHELL 18, AO 68 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2132 - H 11 X, SHELL 56, AO 166 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1104 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1098 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9527E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8020E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7837E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7614E-01 - C 3 X, SHELL 15, AO 53 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7264E-01 - C 4 Y, SHELL 21, AO 77 0.7264E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6825E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2319E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2129E-01 - C 12 X, SHELL 60, AO 179 0.1914E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1242E-01 - C 4 Z, SHELL 22, AO 82 0.1242E-01 - C 2 Z, SHELL 10, AO 36 0.1216E-01 - C 3 Y, SHELL 16, AO 58 0.1119E-01 - C 2 Y, SHELL 10, AO 35 0.1119E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9635E-02 - C 3 X, SHELL 16, AO 57 0.9457E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8329E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6611E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5842E-02 - H 11 S, SHELL 55, AO 165 0.5223E-02 - C 6 X, SHELL 35, AO 130 0.4858E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2855E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1760E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9916E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 4 Z, SHELL 23, AO 86 0.9159E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6906E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3107E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350395986 70109 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.12 , TOTAL = 4579.2 SECONDS ( 76.3 MIN) WALL CLOCK TIME: STEP = 10.27 , TOTAL = 11172.3 SECONDS ( 186.2 MIN) CPU UTILIZATION: STEP = 98.58%, TOTAL = 40.99% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305110580 -273.305110580 0.001602343 0.000283381 0.000000000 1.000000000 2 1 0 -273.305113412 -0.000002832 0.000608164 0.000055173 0.000000000 1.000000000 3 2 0 -273.305113682 -0.000000269 0.000119304 0.000027445 0.000000000 1.000000000 4 3 0 -273.305113709 -0.000000027 0.000064989 0.000005060 0.000000000 1.000000000 5 4 0 -273.305113711 -0.000000002 0.000011673 0.000001089 0.000000000 1.000000000 6 5 0 -273.305113711 0.000000000 0.000005440 0.000000358 0.000000000 1.000000000 7 6 0 -273.305113711 0.000000000 0.000002019 0.000000066 0.000000000 1.000000000 8 7 0 -273.305113711 0.000000000 0.000000136 0.000000024 0.000000000 1.000000000 9 8 0 -273.305113711 0.000000000 0.000000127 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.77 SECONDS ( 1.97 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051137107 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.86 , TOTAL = 4597.1 SECONDS ( 76.6 MIN) WALL CLOCK TIME: STEP = 17.64 , TOTAL = 11189.9 SECONDS ( 186.5 MIN) CPU UTILIZATION: STEP = 101.27%, TOTAL = 41.08% Smallest alpha-alpha delta epsilon is: 0.48901556 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051137107 E(1)= 0.0 E(2)= -1.0718112248 E(MP2)= -274.3769249355 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.34 , TOTAL = 4626.4 SECONDS ( 77.1 MIN) WALL CLOCK TIME: STEP = 29.32 , TOTAL = 11219.2 SECONDS ( 187.0 MIN) CPU UTILIZATION: STEP = 100.07%, TOTAL = 41.24% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.87 , TOTAL = 4650.3 SECONDS ( 77.5 MIN) WALL CLOCK TIME: STEP = 25.07 , TOTAL = 11244.3 SECONDS ( 187.4 MIN) CPU UTILIZATION: STEP = 95.20%, TOTAL = 41.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 4650.4 SECONDS ( 77.5 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 11244.5 SECONDS ( 187.4 MIN) CPU UTILIZATION: STEP = 98.33%, TOTAL = 41.36% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 4672.0 SECONDS ( 77.9 MIN) WALL CLOCK TIME: STEP = 21.42 , TOTAL = 11265.9 SECONDS ( 187.8 MIN) CPU UTILIZATION: STEP = 100.87%, TOTAL = 41.47% $VIB IVIB= 1 IATOM= 11 ICOORD= 3 E= -274.3769249355 -9.909416692E-05 6.388396335E-05-7.822747917E-05 2.090552563E-04 3.061559531E-05 -8.486086799E-05 1.204484212E-03 5.233505558E-06-1.657709405E-03 2.101346077E-04 -3.215456465E-05-7.379692272E-05-1.000800578E-04-6.882897909E-05-6.714060403E-05 1.335054781E-04 1.086894909E-05 3.402330368E-05 6.165913306E-05 1.550223891E-05 2.109867544E-06-6.148579992E-06-3.208145255E-05 2.817978409E-05 2.559039657E-07 -3.401564294E-05-1.915189222E-05-5.794744950E-05 1.239072418E-05-7.649741687E-07 -1.354994671E-03-4.642373324E-06 1.805383004E-03 2.019523690E-06-8.704931482E-06 1.424610913E-04 1.609315392E-06 3.649734707E-05-2.238131874E-05-5.313196920E-05 -1.011629609E-05 9.045264908E-07 6.306079129E-05-1.604472912E-05-9.645171432E-07 -7.082719482E-06 3.022467696E-05 2.885387923E-05-2.388647258E-05 8.258563889E-07 4.789966698E-05-6.360382431E-05-2.036757643E-06-5.207140651E-05-2.397815535E-05 2.718392896E-06-2.238035335E-06-7.297791529E-05 3.438983322E-07-2.951551877E-05 -2.285824158E-05-4.794205506E-07-9.921799517E-07 5.041763656E-02-1.693732332E-04 5.927336592E-03 ATOM 12 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.564532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 4672.1 SECONDS ( 77.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 11265.9 SECONDS ( 187.8 MIN) CPU UTILIZATION: STEP = 89.56%, TOTAL = 41.47% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98410E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6269 - H 21 X, SHELL 98, AO 243 0.6269 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5971 - H 11 Y, SHELL 56, AO 167 0.5790 - H 20 Y, SHELL 94, AO 238 0.5654 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5558 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5524 - C 12 XY, SHELL 62, AO 189 0.5357 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4472 - H 13 Z, SHELL 66, AO 197 0.4472 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4181 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4107 - C 3 X, SHELL 14, AO 49 0.4098 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 3 Y, SHELL 14, AO 50 0.4071 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3188 - H 19 S, SHELL 87, AO 228 0.3188 - H 21 S, SHELL 95, AO 240 0.3139 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3022 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2959 - H 20 Z, SHELL 94, AO 239 0.2950 - C 3 YZ, SHELL 18, AO 69 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2894 - H 19 Z, SHELL 90, AO 233 0.2893 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2438 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2421 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2168 - C 3 XZ, SHELL 18, AO 68 0.2165 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2051 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2016 - C 12 YZ, SHELL 62, AO 191 0.2009 - H 21 Y, SHELL 98, AO 244 0.2008 - H 19 Y, SHELL 90, AO 232 0.1994 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1465 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1340 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1162 - C 12 XX, SHELL 62, AO 186 0.1107 - C 12 YY, SHELL 62, AO 187 0.1104 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1098 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1025 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9527E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9051E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8020E-01 - C 4 Z, SHELL 21, AO 78 0.8019E-01 - C 2 Z, SHELL 9, AO 32 0.7838E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7642E-01 - C 1 S, SHELL 3, AO 6 0.7641E-01 - C 3 X, SHELL 15, AO 53 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7264E-01 - C 4 Y, SHELL 21, AO 77 0.7263E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7020E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6835E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6565E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6175E-01 - C 12 Y, SHELL 59, AO 176 0.3051E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2709E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2152E-01 - H 13 S, SHELL 64, AO 193 0.2152E-01 - H 9 S, SHELL 46, AO 152 0.2130E-01 - C 12 Y, SHELL 61, AO 184 0.2129E-01 - C 12 Z, SHELL 60, AO 181 0.2113E-01 - C 12 X, SHELL 60, AO 179 0.1938E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1497E-01 - C 4 X, SHELL 22, AO 80 0.1497E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1240E-01 - C 2 Z, SHELL 10, AO 36 0.1210E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1034E-01 - H 19 S, SHELL 89, AO 230 0.1034E-01 - H 21 S, SHELL 97, AO 242 0.9657E-02 - C 3 X, SHELL 16, AO 57 0.9402E-02 - C 3 Z, SHELL 16, AO 59 0.8688E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6615E-02 - H 14 S, SHELL 69, AO 200 0.6615E-02 - H 10 S, SHELL 51, AO 159 0.5874E-02 - H 11 S, SHELL 55, AO 165 0.5855E-02 - H 8 S, SHELL 43, AO 147 0.5855E-02 - H 16 S, SHELL 77, AO 212 0.5229E-02 - C 6 X, SHELL 35, AO 130 0.4796E-02 - C 12 Z, SHELL 61, AO 185 0.3653E-02 - C 12 S, SHELL 60, AO 178 0.2826E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1756E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1232E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9830E-03 - C 3 X, SHELL 17, AO 61 0.9154E-03 - C 4 Z, SHELL 23, AO 86 0.9153E-03 - C 2 Z, SHELL 11, AO 40 0.8587E-03 - C 6 Y, SHELL 35, AO 131 0.6891E-03 - C 3 Z, SHELL 17, AO 63 0.5949E-03 - C 3 Y, SHELL 17, AO 62 0.1313E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4100E-04 - C 6 S, SHELL 35, AO 129 0.3100E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350406946 70111 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.09 , TOTAL = 4682.2 SECONDS ( 78.0 MIN) WALL CLOCK TIME: STEP = 10.48 , TOTAL = 11276.4 SECONDS ( 187.9 MIN) CPU UTILIZATION: STEP = 96.35%, TOTAL = 41.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304995633 -273.304995633 0.001824138 0.000455667 0.000000000 1.000000000 2 1 0 -273.305007274 -0.000011641 0.001076812 0.000093666 0.000000000 1.000000000 3 2 0 -273.305008225 -0.000000952 0.000279337 0.000025374 0.000000000 1.000000000 4 3 0 -273.305008274 -0.000000049 0.000057882 0.000006003 0.000000000 1.000000000 5 4 0 -273.305008279 -0.000000005 0.000024788 0.000001670 0.000000000 1.000000000 6 5 0 -273.305008280 0.000000000 0.000006054 0.000000566 0.000000000 1.000000000 7 6 0 -273.305008280 0.000000000 0.000002289 0.000000169 0.000000000 1.000000000 8 7 0 -273.305008280 0.000000000 0.000000441 0.000000041 0.000000000 1.000000000 9 8 0 -273.305008280 0.000000000 0.000000166 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.80 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050082797 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.88 , TOTAL = 4699.0 SECONDS ( 78.3 MIN) WALL CLOCK TIME: STEP = 17.64 , TOTAL = 11294.0 SECONDS ( 188.2 MIN) CPU UTILIZATION: STEP = 95.67%, TOTAL = 41.61% Smallest alpha-alpha delta epsilon is: 0.48902407 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050082797 E(1)= 0.0 E(2)= -1.0718985911 E(MP2)= -274.3769068708 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.98 , TOTAL = 4728.0 SECONDS ( 78.8 MIN) WALL CLOCK TIME: STEP = 29.94 , TOTAL = 11324.0 SECONDS ( 188.7 MIN) CPU UTILIZATION: STEP = 96.80%, TOTAL = 41.75% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.15 , TOTAL = 4751.2 SECONDS ( 79.2 MIN) WALL CLOCK TIME: STEP = 25.52 , TOTAL = 11349.5 SECONDS ( 189.2 MIN) CPU UTILIZATION: STEP = 90.71%, TOTAL = 41.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 4751.3 SECONDS ( 79.2 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 11349.7 SECONDS ( 189.2 MIN) CPU UTILIZATION: STEP = 107.19%, TOTAL = 41.86% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.76 , TOTAL = 4773.1 SECONDS ( 79.6 MIN) WALL CLOCK TIME: STEP = 21.69 , TOTAL = 11371.3 SECONDS ( 189.5 MIN) CPU UTILIZATION: STEP = 100.35%, TOTAL = 41.97% $VIB IVIB= 1 IATOM= 12 ICOORD= 1 E= -274.3769068708 -5.533996074E-05 1.992818100E-05-6.800034165E-05 2.061943166E-05 6.417650097E-05 4.836009747E-06-1.820555844E-03 7.761149913E-06-5.234247932E-04 2.716012697E-05 -5.810311999E-05 8.928106337E-06-5.800983406E-05-3.038524601E-05-6.275388484E-05 1.260183982E-04 6.459131337E-06 2.520913273E-05 4.765720165E-05 1.627821690E-05 1.669906283E-05-1.198034102E-05-3.337709798E-05 2.162024135E-05 1.740926643E-05 -3.529181850E-05-1.567781543E-05-5.275145477E-05 4.151656357E-06 6.679750875E-07 -2.433008485E-04-4.647260659E-06-1.551008945E-04 5.260171622E-03-8.828151597E-06 -4.005891439E-04 1.869501078E-05 3.764842623E-05-1.892310234E-05-4.799810534E-05 -2.044040037E-06 2.309569608E-06 4.913008742E-05-1.673142978E-05 1.369296143E-05 -1.291635068E-05 3.145532328E-05 2.227855403E-05-2.490285655E-05 8.741479615E-07 4.691293966E-05-6.332116902E-05-1.929997296E-06-5.040735104E-05-4.988816731E-04 1.026070296E-04-7.180081858E-05-2.179175356E-03 1.713407094E-07 1.273958096E-03 -4.977273512E-04-1.001729420E-04-7.043450305E-05 4.773245150E-02-1.710858338E-04 7.623933863E-03 ATOM 12 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.010118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 4773.1 SECONDS ( 79.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 11371.4 SECONDS ( 189.5 MIN) CPU UTILIZATION: STEP = 133.03%, TOTAL = 41.97% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98591E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6312 - H 21 X, SHELL 98, AO 243 0.6248 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5545 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5357 - C 2 XY, SHELL 12, AO 44 0.5357 - C 4 XY, SHELL 24, AO 90 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4474 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3198 - H 21 S, SHELL 95, AO 240 0.3177 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2937 - H 21 Z, SHELL 98, AO 245 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2849 - H 19 Z, SHELL 90, AO 233 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2032 - H 21 Y, SHELL 98, AO 244 0.2014 - C 12 YZ, SHELL 62, AO 191 0.1980 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9026E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6525E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2858E-01 - H 21 S, SHELL 96, AO 241 0.2779E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1352E-01 - C 1 Z, SHELL 4, AO 13 0.1349E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1039E-01 - H 21 S, SHELL 97, AO 242 0.1027E-01 - H 19 S, SHELL 89, AO 230 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6773E-02 - H 9 S, SHELL 47, AO 153 0.6768E-02 - H 13 S, SHELL 65, AO 194 0.6623E-02 - H 10 S, SHELL 51, AO 159 0.6602E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5850E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2158E-02 - C 1 S, SHELL 4, AO 10 0.2155E-02 - C 5 S, SHELL 28, AO 102 0.1953E-02 - C 1 X, SHELL 5, AO 15 0.1951E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 2 X, SHELL 11, AO 38 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350840258 70198 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.14 , TOTAL = 4783.3 SECONDS ( 79.7 MIN) WALL CLOCK TIME: STEP = 10.43 , TOTAL = 11381.8 SECONDS ( 189.7 MIN) CPU UTILIZATION: STEP = 97.22%, TOTAL = 42.03% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305035366 -273.305035366 0.025484408 0.000730576 0.000000000 1.000000000 2 1 0 -273.305047494 -0.000012129 0.005665730 0.000103806 0.000000000 1.000000000 3 2 0 -273.305048748 -0.000001253 0.001091399 0.000032590 0.000000000 1.000000000 4 3 0 -273.305048784 -0.000000036 0.000492201 0.000005427 0.000000000 1.000000000 5 4 0 -273.305048786 -0.000000003 0.000009874 0.000000993 0.000000000 1.000000000 6 5 0 -273.305048787 0.000000000 0.000016106 0.000000335 0.000000000 1.000000000 7 6 0 -273.305048787 0.000000000 0.000004747 0.000000054 0.000000000 1.000000000 8 7 0 -273.305048787 0.000000000 0.000000410 0.000000015 0.000000000 1.000000000 9 8 0 -273.305048787 0.000000000 0.000000292 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 19.00 SECONDS ( 2.11 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050487865 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.06 , TOTAL = 4802.3 SECONDS ( 80.0 MIN) WALL CLOCK TIME: STEP = 20.85 , TOTAL = 11402.7 SECONDS ( 190.0 MIN) CPU UTILIZATION: STEP = 91.44%, TOTAL = 42.12% Smallest alpha-alpha delta epsilon is: 0.48904766 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050487865 E(1)= 0.0 E(2)= -1.0718553831 E(MP2)= -274.3769041697 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.69 , TOTAL = 4831.0 SECONDS ( 80.5 MIN) WALL CLOCK TIME: STEP = 29.55 , TOTAL = 11432.2 SECONDS ( 190.5 MIN) CPU UTILIZATION: STEP = 97.08%, TOTAL = 42.26% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.23 , TOTAL = 4854.3 SECONDS ( 80.9 MIN) WALL CLOCK TIME: STEP = 21.68 , TOTAL = 11453.9 SECONDS ( 190.9 MIN) CPU UTILIZATION: STEP = 107.15%, TOTAL = 42.38% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4854.4 SECONDS ( 80.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11454.0 SECONDS ( 190.9 MIN) CPU UTILIZATION: STEP = 97.22%, TOTAL = 42.38% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.93 , TOTAL = 4876.3 SECONDS ( 81.3 MIN) WALL CLOCK TIME: STEP = 22.13 , TOTAL = 11476.2 SECONDS ( 191.3 MIN) CPU UTILIZATION: STEP = 99.13%, TOTAL = 42.49% $VIB IVIB= 1 IATOM= 12 ICOORD= 2 E= -274.3769041697 -8.118290777E-05 2.056436985E-05-7.345612695E-05 3.266235624E-04 3.583984096E-06 2.056754887E-04-9.619519133E-05-7.661322228E-04-4.647268434E-05-1.918131853E-04 -4.394325585E-05-9.004926314E-05-8.303619626E-05-3.069845047E-05-5.440662883E-05 1.343703452E-04 1.834220637E-06 2.702892025E-05 5.494778868E-05 1.795717119E-05 1.212643935E-05-2.597133668E-06-3.056652333E-05 3.347103632E-05 1.275306450E-05 -7.600031985E-05 2.510639548E-05-4.797376804E-05 2.301677414E-05-1.167229083E-06 1.063341463E-05-1.394696481E-06 1.284867860E-05 1.706278945E-04 5.863740014E-03 -1.742871864E-05-6.333952669E-06-1.714345212E-05-6.783291925E-05-6.054039421E-05 3.016198868E-08-1.129442172E-05 5.302116885E-05-1.438707230E-05 9.434839025E-06 -1.192134450E-05 3.213540647E-05 2.097100035E-05-2.287224233E-05 1.510111997E-06 4.858960722E-05-6.327099499E-05-3.410892305E-07-5.135789576E-05 5.954005913E-05 -2.274433109E-03 1.284496902E-03-3.742479956E-05-4.769920515E-04-1.352392739E-05 -1.173551873E-04-2.232339971E-03-1.252759492E-03 4.797883486E-02 1.553148023E-03 8.892514548E-03 ATOM 12 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.623810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 4876.4 SECONDS ( 81.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 11476.2 SECONDS ( 191.3 MIN) CPU UTILIZATION: STEP = 132.74%, TOTAL = 42.49% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98599E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6293 - H 21 X, SHELL 98, AO 243 0.6293 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5975 - H 11 Y, SHELL 56, AO 167 0.5759 - H 20 Y, SHELL 94, AO 238 0.5657 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5558 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5550 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5356 - C 4 XY, SHELL 24, AO 90 0.5356 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4241 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4180 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4107 - C 3 X, SHELL 14, AO 49 0.4099 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3195 - H 19 S, SHELL 87, AO 228 0.3195 - H 21 S, SHELL 95, AO 240 0.3121 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3022 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2906 - H 19 Z, SHELL 90, AO 233 0.2905 - H 21 Z, SHELL 98, AO 245 0.2900 - H 20 Z, SHELL 94, AO 239 0.2635 - H 18 X, SHELL 86, AO 225 0.2438 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2397 - C 12 XZ, SHELL 62, AO 190 0.2174 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2051 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2034 - H 21 Y, SHELL 98, AO 244 0.2033 - H 19 Y, SHELL 90, AO 232 0.2031 - C 12 YZ, SHELL 62, AO 191 0.1940 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1461 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1341 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1153 - C 12 XX, SHELL 62, AO 186 0.1117 - C 12 YY, SHELL 62, AO 187 0.1104 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1099 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1025 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9529E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9043E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7863E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7655E-01 - C 3 X, SHELL 15, AO 53 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7527E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7264E-01 - C 4 Y, SHELL 21, AO 77 0.7264E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6900E-01 - C 12 X, SHELL 59, AO 175 0.6832E-01 - C 3 S, SHELL 15, AO 52 0.6723E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6522E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6287E-01 - C 12 Y, SHELL 59, AO 176 0.3118E-01 - C 12 Y, SHELL 60, AO 180 0.2846E-01 - H 19 S, SHELL 88, AO 229 0.2846E-01 - H 21 S, SHELL 96, AO 241 0.2643E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2145E-01 - C 12 Y, SHELL 61, AO 184 0.2126E-01 - C 12 Z, SHELL 60, AO 181 0.2104E-01 - C 12 X, SHELL 60, AO 179 0.1936E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1036E-01 - H 19 S, SHELL 89, AO 230 0.1036E-01 - H 21 S, SHELL 97, AO 242 0.9640E-02 - C 3 X, SHELL 16, AO 57 0.9389E-02 - C 3 Z, SHELL 16, AO 59 0.8610E-02 - H 20 S, SHELL 93, AO 236 0.8330E-02 - H 18 S, SHELL 85, AO 224 0.8244E-02 - H 7 S, SHELL 39, AO 141 0.8244E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6763E-02 - H 13 S, SHELL 65, AO 194 0.6763E-02 - H 9 S, SHELL 47, AO 153 0.6602E-02 - H 14 S, SHELL 69, AO 200 0.6602E-02 - H 10 S, SHELL 51, AO 159 0.5883E-02 - H 11 S, SHELL 55, AO 165 0.5847E-02 - H 8 S, SHELL 43, AO 147 0.5847E-02 - H 16 S, SHELL 77, AO 212 0.5224E-02 - C 6 X, SHELL 35, AO 130 0.4847E-02 - C 12 Z, SHELL 61, AO 185 0.3667E-02 - C 12 S, SHELL 60, AO 178 0.2824E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2163E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1759E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1229E-02 - C 1 Y, SHELL 5, AO 16 0.1229E-02 - C 5 Y, SHELL 29, AO 108 0.1195E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9878E-03 - C 3 X, SHELL 17, AO 61 0.9160E-03 - C 4 Z, SHELL 23, AO 86 0.9159E-03 - C 2 Z, SHELL 11, AO 40 0.8585E-03 - C 6 Y, SHELL 35, AO 131 0.6927E-03 - C 3 Z, SHELL 17, AO 63 0.5962E-03 - C 3 Y, SHELL 17, AO 62 0.1322E-03 - C 12 S, SHELL 61, AO 182 0.4320E-04 - C 4 S, SHELL 23, AO 83 0.4320E-04 - C 2 S, SHELL 11, AO 37 0.4301E-04 - C 5 S, SHELL 29, AO 106 0.4301E-04 - C 1 S, SHELL 5, AO 14 0.4090E-04 - C 6 S, SHELL 35, AO 129 0.3104E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350458538 70121 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.11 , TOTAL = 4886.5 SECONDS ( 81.4 MIN) WALL CLOCK TIME: STEP = 10.26 , TOTAL = 11486.4 SECONDS ( 191.4 MIN) CPU UTILIZATION: STEP = 98.55%, TOTAL = 42.54% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304998321 -273.304998321 0.003592915 0.000556309 0.000000000 1.000000000 2 1 0 -273.305009737 -0.000011415 0.000833648 0.000076982 0.000000000 1.000000000 3 2 0 -273.305010814 -0.000001077 0.000256613 0.000028574 0.000000000 1.000000000 4 3 0 -273.305010856 -0.000000042 0.000125810 0.000006783 0.000000000 1.000000000 5 4 0 -273.305010861 -0.000000005 0.000024062 0.000001229 0.000000000 1.000000000 6 5 0 -273.305010861 0.000000000 0.000005896 0.000000503 0.000000000 1.000000000 7 6 0 -273.305010861 0.000000000 0.000003231 0.000000093 0.000000000 1.000000000 8 7 0 -273.305010861 0.000000000 0.000000881 0.000000033 0.000000000 1.000000000 9 8 0 -273.305010861 0.000000000 0.000000152 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.94 SECONDS ( 2.10 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050108613 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.00 , TOTAL = 4905.5 SECONDS ( 81.8 MIN) WALL CLOCK TIME: STEP = 18.73 , TOTAL = 11505.2 SECONDS ( 191.8 MIN) CPU UTILIZATION: STEP = 101.44%, TOTAL = 42.64% Smallest alpha-alpha delta epsilon is: 0.48894585 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050108613 E(1)= 0.0 E(2)= -1.0718953964 E(MP2)= -274.3769062577 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.58 , TOTAL = 4934.1 SECONDS ( 82.2 MIN) WALL CLOCK TIME: STEP = 29.41 , TOTAL = 11534.6 SECONDS ( 192.2 MIN) CPU UTILIZATION: STEP = 97.17%, TOTAL = 42.78% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.70 , TOTAL = 4957.8 SECONDS ( 82.6 MIN) WALL CLOCK TIME: STEP = 23.65 , TOTAL = 11558.2 SECONDS ( 192.6 MIN) CPU UTILIZATION: STEP = 100.19%, TOTAL = 42.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 4957.9 SECONDS ( 82.6 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 11558.4 SECONDS ( 192.6 MIN) CPU UTILIZATION: STEP = 107.38%, TOTAL = 42.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.42 , TOTAL = 4980.3 SECONDS ( 83.0 MIN) WALL CLOCK TIME: STEP = 23.36 , TOTAL = 11581.8 SECONDS ( 193.0 MIN) CPU UTILIZATION: STEP = 95.95%, TOTAL = 43.00% $VIB IVIB= 1 IATOM= 12 ICOORD= 3 E= -274.3769062577 -8.684166660E-05 2.101750580E-05-6.409622351E-05-1.281501458E-04 5.953437241E-05 -6.738382103E-05-6.057072521E-04 3.084401963E-06-1.139056837E-03-1.233182258E-04 -5.107474907E-05-6.088167298E-05-8.733165406E-05-2.872086222E-05-5.270422218E-05 1.362227132E-04 6.051031395E-06 2.821421579E-05 5.307966043E-05 1.460451616E-05 1.576625259E-05-7.551260348E-06-2.645580021E-05 2.150879161E-05-2.682788548E-06 -4.573051174E-06-3.897241895E-05-5.182626542E-05-3.066202754E-06 4.263068248E-06 1.929680603E-04-4.649979511E-06 1.168644054E-04-3.284663589E-04-8.567300148E-06 5.512588320E-03-1.345230403E-06 6.902617934E-06-4.218736241E-05-4.701278838E-05 5.284642257E-06 5.946801630E-06 5.454801971E-05-1.538119734E-05 1.257062960E-05 -8.483999246E-06 2.454686822E-05 2.210275485E-05-2.156415526E-05 7.688021562E-07 5.094300887E-05-6.251769990E-05-1.999570249E-06-5.147002529E-05-8.441981562E-05 1.257480674E-03-1.382058719E-03 1.293579058E-03 5.710409869E-07-1.510625690E-03 -8.317820583E-05-1.255357760E-03-1.381331255E-03 4.659418777E-02-1.654413234E-04 1.031345939E-02 ATOM 13 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.142378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 4980.4 SECONDS ( 83.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 11581.8 SECONDS ( 193.0 MIN) CPU UTILIZATION: STEP = 88.96%, TOTAL = 43.00% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98624E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5665 - C 3 XY, SHELL 18, AO 67 0.5665 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5562 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5540 - H 15 X, SHELL 74, AO 207 0.5373 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4533 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4171 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4148 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4122 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4114 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3072 - H 13 S, SHELL 63, AO 192 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2934 - C 4 XZ, SHELL 24, AO 91 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 14 Y, SHELL 70, AO 202 0.1928 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1626 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1106 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 5 XX, SHELL 30, AO 110 0.1034 - C 4 XX, SHELL 24, AO 87 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.9533E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8054E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7871E-01 - C 3 Z, SHELL 15, AO 55 0.7716E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7540E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7270E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7062E-01 - C 4 X, SHELL 21, AO 76 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6726E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2193E-01 - H 13 S, SHELL 64, AO 193 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1504E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1243E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9439E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6829E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5853E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4864E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2172E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2158E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1951E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1232E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.9156E-03 - C 4 Z, SHELL 23, AO 86 0.8589E-03 - C 6 Y, SHELL 35, AO 131 0.6923E-03 - C 3 Z, SHELL 17, AO 63 0.5955E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4320E-04 - C 2 S, SHELL 11, AO 37 0.4318E-04 - C 4 S, SHELL 23, AO 83 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4099E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350348305 70099 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.56 , TOTAL = 4990.9 SECONDS ( 83.2 MIN) WALL CLOCK TIME: STEP = 11.19 , TOTAL = 11593.0 SECONDS ( 193.2 MIN) CPU UTILIZATION: STEP = 94.41%, TOTAL = 43.05% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305000149 -273.305000149 0.001197349 0.000250261 0.000000000 1.000000000 2 1 0 -273.305004524 -0.000004375 0.000349742 0.000043152 0.000000000 1.000000000 3 2 0 -273.305004940 -0.000000416 0.000143087 0.000024809 0.000000000 1.000000000 4 3 0 -273.305004981 -0.000000041 0.000082744 0.000003832 0.000000000 1.000000000 5 4 0 -273.305004984 -0.000000003 0.000012707 0.000001146 0.000000000 1.000000000 6 5 0 -273.305004984 0.000000000 0.000003556 0.000000360 0.000000000 1.000000000 7 6 0 -273.305004984 0.000000000 0.000002093 0.000000055 0.000000000 1.000000000 8 7 0 -273.305004984 0.000000000 0.000000493 0.000000019 0.000000000 1.000000000 9 8 0 -273.305004984 0.000000000 0.000000076 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.53 SECONDS ( 2.06 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050049838 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.63 , TOTAL = 5009.6 SECONDS ( 83.5 MIN) WALL CLOCK TIME: STEP = 18.61 , TOTAL = 11611.6 SECONDS ( 193.5 MIN) CPU UTILIZATION: STEP = 100.08%, TOTAL = 43.14% Smallest alpha-alpha delta epsilon is: 0.48909458 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050049838 E(1)= 0.0 E(2)= -1.0719141712 E(MP2)= -274.3769191550 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.45 , TOTAL = 5038.0 SECONDS ( 84.0 MIN) WALL CLOCK TIME: STEP = 27.77 , TOTAL = 11639.4 SECONDS ( 194.0 MIN) CPU UTILIZATION: STEP = 102.48%, TOTAL = 43.28% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.40 , TOTAL = 5060.4 SECONDS ( 84.3 MIN) WALL CLOCK TIME: STEP = 20.63 , TOTAL = 11660.0 SECONDS ( 194.3 MIN) CPU UTILIZATION: STEP = 108.58%, TOTAL = 43.40% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5060.5 SECONDS ( 84.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11660.1 SECONDS ( 194.3 MIN) CPU UTILIZATION: STEP = 98.09%, TOTAL = 43.40% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.75 , TOTAL = 5082.3 SECONDS ( 84.7 MIN) WALL CLOCK TIME: STEP = 21.62 , TOTAL = 11681.7 SECONDS ( 194.7 MIN) CPU UTILIZATION: STEP = 100.60%, TOTAL = 43.51% $VIB IVIB= 1 IATOM= 13 ICOORD= 1 E= -274.3769191550 -8.025501893E-05 1.909000846E-05-6.747930113E-05 6.535288443E-05 3.005766883E-05 5.839199616E-05-1.307120485E-04 1.618575813E-05-5.848123813E-05-2.614851354E-03 -1.060201594E-04-7.722030392E-04-3.047938090E-04-2.969082328E-05-1.288236428E-04 1.405993460E-04 1.372256265E-05 1.552443863E-05 5.302451242E-05 1.484819581E-05 1.233652523E-05-5.694059398E-06-3.005752885E-05 2.675940731E-05 4.932079019E-06 -3.286195995E-05-1.708080485E-05-5.415530805E-05 1.147476817E-05-6.286136908E-06 1.933096394E-05-5.572939672E-06 1.066402356E-05 1.855310799E-04-1.927229953E-05 3.267322161E-05 2.953381587E-03 1.222634976E-04 8.592108910E-04-9.710655313E-05 -1.939190515E-05-1.402386413E-05 6.156419192E-05-1.301210324E-05 8.372945388E-06 -2.447434038E-05 3.068738333E-05 6.973969843E-05-1.819095545E-05-7.084897466E-06 5.497024012E-05-5.810331250E-05-1.674780318E-07-5.028804757E-05-3.127507677E-05 4.065698572E-06-7.743123658E-06-3.021855015E-05 1.789981478E-06-1.721300153E-05 -3.388625929E-05-1.053428180E-06-9.021187230E-06 4.397311908E-02-9.996017322E-04 7.536459730E-03 ATOM 13 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.482297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5082.3 SECONDS ( 84.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 11681.8 SECONDS ( 194.7 MIN) CPU UTILIZATION: STEP = 88.90%, TOTAL = 43.51% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98422E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5617 - H 13 Y, SHELL 66, AO 196 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5558 - H 10 X, SHELL 52, AO 160 0.5553 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5357 - C 2 XY, SHELL 12, AO 44 0.5347 - C 4 XY, SHELL 24, AO 90 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4474 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3093 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3064 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 10 Z, SHELL 52, AO 162 0.3055 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2952 - C 3 YZ, SHELL 18, AO 69 0.2913 - C 4 XZ, SHELL 24, AO 91 0.2912 - H 20 Z, SHELL 94, AO 239 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1598 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9533E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8023E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7871E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7536E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7261E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6947E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2267E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2160E-01 - H 13 S, SHELL 64, AO 193 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1501E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1311E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1243E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1127E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9688E-02 - C 3 X, SHELL 16, AO 57 0.9441E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8330E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7620E-02 - H 17 S, SHELL 81, AO 218 0.6788E-02 - H 13 S, SHELL 65, AO 194 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6617E-02 - H 14 S, SHELL 69, AO 200 0.6614E-02 - H 10 S, SHELL 51, AO 159 0.5886E-02 - H 11 S, SHELL 55, AO 165 0.5853E-02 - H 16 S, SHELL 77, AO 212 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4862E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2168E-02 - C 4 S, SHELL 22, AO 79 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2158E-02 - C 5 S, SHELL 28, AO 102 0.2158E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1196E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9909E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 2 Z, SHELL 11, AO 40 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6917E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4319E-04 - C 4 S, SHELL 23, AO 83 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4302E-04 - C 1 S, SHELL 5, AO 14 0.4093E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350355978 70100 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.11 , TOTAL = 5092.4 SECONDS ( 84.9 MIN) WALL CLOCK TIME: STEP = 10.24 , TOTAL = 11692.0 SECONDS ( 194.9 MIN) CPU UTILIZATION: STEP = 98.68%, TOTAL = 43.55% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305079985 -273.305079985 0.001498369 0.000077463 0.000000000 1.000000000 2 1 0 -273.305081170 -0.000001185 0.000404591 0.000020519 0.000000000 1.000000000 3 2 0 -273.305081283 -0.000000113 0.000075719 0.000004949 0.000000000 1.000000000 4 3 0 -273.305081287 -0.000000004 0.000036433 0.000002862 0.000000000 1.000000000 5 4 0 -273.305081288 -0.000000001 0.000005531 0.000000325 0.000000000 1.000000000 6 5 0 -273.305081288 0.000000000 0.000002655 0.000000156 0.000000000 1.000000000 7 6 0 -273.305081288 0.000000000 0.000000577 0.000000035 0.000000000 1.000000000 8 7 0 -273.305081288 0.000000000 0.000000141 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.77 SECONDS ( 1.97 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050812876 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.83 , TOTAL = 5108.3 SECONDS ( 85.1 MIN) WALL CLOCK TIME: STEP = 16.01 , TOTAL = 11708.0 SECONDS ( 195.1 MIN) CPU UTILIZATION: STEP = 98.90%, TOTAL = 43.63% Smallest alpha-alpha delta epsilon is: 0.48906026 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050812876 E(1)= 0.0 E(2)= -1.0718498176 E(MP2)= -274.3769311051 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.28 , TOTAL = 5137.5 SECONDS ( 85.6 MIN) WALL CLOCK TIME: STEP = 29.06 , TOTAL = 11737.1 SECONDS ( 195.6 MIN) CPU UTILIZATION: STEP = 100.76%, TOTAL = 43.77% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.31 , TOTAL = 5159.9 SECONDS ( 86.0 MIN) WALL CLOCK TIME: STEP = 22.55 , TOTAL = 11759.6 SECONDS ( 196.0 MIN) CPU UTILIZATION: STEP = 98.93%, TOTAL = 43.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5160.0 SECONDS ( 86.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11759.8 SECONDS ( 196.0 MIN) CPU UTILIZATION: STEP = 97.62%, TOTAL = 43.88% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.03 , TOTAL = 5182.0 SECONDS ( 86.4 MIN) WALL CLOCK TIME: STEP = 22.92 , TOTAL = 11782.7 SECONDS ( 196.4 MIN) CPU UTILIZATION: STEP = 96.11%, TOTAL = 43.98% $VIB IVIB= 1 IATOM= 13 ICOORD= 2 E= -274.3769311051 -7.964531919E-05 1.979757734E-05-6.971496369E-05 5.750140649E-05 4.104546113E-05 5.197545219E-05-3.658522900E-04-2.027533668E-05-1.562359971E-04-2.132853924E-05 -5.099028532E-04 4.740716555E-05-6.947699551E-05-3.315003267E-05-5.753833104E-05 1.251183802E-04 8.040727703E-06 2.486092668E-05 5.294642713E-05 1.594238009E-05 1.311591353E-05-4.908286469E-06-3.206336553E-05 2.623617716E-05 7.263490201E-06 -3.214508261E-05-1.707760211E-05-5.261744158E-05 1.538348415E-05-7.404339268E-06 1.346466364E-05 6.086359919E-06 1.893311736E-05 1.778133443E-04-5.608845606E-05 1.444177740E-05 1.026659660E-04 5.495350414E-04 4.252342308E-05 2.021199882E-04 8.408465724E-08 8.332666518E-05 5.863275042E-05-1.644398285E-05 1.082258104E-05 -8.294738840E-06 3.961549778E-05 2.259955835E-05-2.348945730E-05 2.425497439E-06 5.031924090E-05-6.252997154E-05-2.888300553E-06-5.147443727E-05-3.145367514E-05 5.560407916E-06-1.119446246E-05-3.244173252E-05-2.055333876E-07-1.777156989E-05 -4.548797007E-05-3.535754785E-07-1.815029559E-05 4.826494520E-02 8.189242951E-04 8.163844122E-03 ATOM 13 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.227319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5182.1 SECONDS ( 86.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 11782.7 SECONDS ( 196.4 MIN) CPU UTILIZATION: STEP = 83.81%, TOTAL = 43.98% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98428E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5665 - C 3 XY, SHELL 18, AO 67 0.5644 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5580 - H 8 Y, SHELL 44, AO 149 0.5568 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5364 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4466 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4172 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4122 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3091 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3066 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2907 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2438 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1610 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1031 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9533E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.8011E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7712E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7269E-01 - C 4 Y, SHELL 21, AO 77 0.7264E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.7000E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6722E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2264E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1504E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1240E-01 - C 2 Z, SHELL 10, AO 36 0.1236E-01 - C 4 Z, SHELL 22, AO 82 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1119E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9691E-02 - C 3 X, SHELL 16, AO 57 0.9421E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8241E-02 - H 15 S, SHELL 73, AO 206 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6783E-02 - H 13 S, SHELL 65, AO 194 0.6769E-02 - H 9 S, SHELL 47, AO 153 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.6608E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5849E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2851E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.1953E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1232E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.9155E-03 - C 4 Z, SHELL 23, AO 86 0.8583E-03 - C 6 Y, SHELL 35, AO 131 0.6915E-03 - C 3 Z, SHELL 17, AO 63 0.5961E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 2 S, SHELL 11, AO 37 0.4318E-04 - C 4 S, SHELL 23, AO 83 0.4306E-04 - C 1 S, SHELL 5, AO 14 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350370259 70103 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.22 , TOTAL = 5192.3 SECONDS ( 86.5 MIN) WALL CLOCK TIME: STEP = 10.57 , TOTAL = 11793.3 SECONDS ( 196.6 MIN) CPU UTILIZATION: STEP = 96.65%, TOTAL = 44.03% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305045661 -273.305045661 0.001575708 0.000093007 0.000000000 1.000000000 2 1 0 -273.305047268 -0.000001607 0.000465692 0.000023859 0.000000000 1.000000000 3 2 0 -273.305047417 -0.000000149 0.000116344 0.000007512 0.000000000 1.000000000 4 3 0 -273.305047427 -0.000000010 0.000059823 0.000002229 0.000000000 1.000000000 5 4 0 -273.305047428 -0.000000001 0.000011791 0.000000493 0.000000000 1.000000000 6 5 0 -273.305047428 0.000000000 0.000002983 0.000000212 0.000000000 1.000000000 7 6 0 -273.305047428 0.000000000 0.000001109 0.000000067 0.000000000 1.000000000 8 7 0 -273.305047428 0.000000000 0.000000212 0.000000010 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.38 SECONDS ( 2.05 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050474281 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.46 , TOTAL = 5208.7 SECONDS ( 86.8 MIN) WALL CLOCK TIME: STEP = 16.19 , TOTAL = 11809.5 SECONDS ( 196.8 MIN) CPU UTILIZATION: STEP = 101.68%, TOTAL = 44.11% Smallest alpha-alpha delta epsilon is: 0.48908763 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050474281 E(1)= 0.0 E(2)= -1.0718823716 E(MP2)= -274.3769297997 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.69 , TOTAL = 5238.4 SECONDS ( 87.3 MIN) WALL CLOCK TIME: STEP = 29.43 , TOTAL = 11838.9 SECONDS ( 197.3 MIN) CPU UTILIZATION: STEP = 100.86%, TOTAL = 44.25% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.22 , TOTAL = 5259.6 SECONDS ( 87.7 MIN) WALL CLOCK TIME: STEP = 20.53 , TOTAL = 11859.5 SECONDS ( 197.7 MIN) CPU UTILIZATION: STEP = 103.33%, TOTAL = 44.35% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5259.8 SECONDS ( 87.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11859.6 SECONDS ( 197.7 MIN) CPU UTILIZATION: STEP = 97.64%, TOTAL = 44.35% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.75 , TOTAL = 5281.5 SECONDS ( 88.0 MIN) WALL CLOCK TIME: STEP = 21.97 , TOTAL = 11881.6 SECONDS ( 198.0 MIN) CPU UTILIZATION: STEP = 99.01%, TOTAL = 44.45% $VIB IVIB= 1 IATOM= 13 ICOORD= 3 E= -274.3769297997 -8.105627315E-05 2.169093149E-05-7.003389888E-05 6.598418246E-05 3.940985106E-05 5.877225752E-05-2.835174521E-04 2.143264093E-06-1.357287760E-04-7.766822161E-04 -3.694677905E-05-7.159301043E-04 1.938728433E-04-1.740149029E-05 9.341166349E-06 1.394937952E-04-2.038672486E-06 4.266290825E-05 5.274306046E-05 1.620884855E-05 1.314486340E-05-6.899795740E-06-3.316674527E-05 2.554937621E-05 5.301935225E-06 -3.079835047E-05-1.446275227E-05-5.327744877E-05 1.369167023E-05-7.892123176E-06 9.441198537E-06 9.053298010E-07 1.362307018E-05 1.750580975E-04-5.294193798E-05 1.906227569E-05 9.012482379E-04 9.400631186E-05 8.658236353E-04-2.218523094E-04 -2.692493106E-05-7.219605913E-05 4.764212784E-05-1.656457314E-05 2.075306302E-05 3.323643061E-05 3.554192892E-05-1.178535275E-05-2.882327122E-05 1.214324478E-06 4.676931342E-05-6.647833738E-05-5.470703592E-06-5.036617418E-05-2.712871582E-05 2.962397674E-06-5.182910054E-06-3.349349783E-05 0.000000000E+00-1.838878279E-05 -4.481259259E-05-5.517616462E-06-1.353499545E-05 4.576757129E-02-1.141949652E-03 8.247608277E-03 ATOM 14 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.900437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5281.6 SECONDS ( 88.0 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 11881.6 SECONDS ( 198.0 MIN) CPU UTILIZATION: STEP = 53.50%, TOTAL = 44.45% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98627E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 19 X, SHELL 90, AO 231 0.6280 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5975 - H 11 Y, SHELL 56, AO 167 0.5773 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5624 - H 13 Y, SHELL 66, AO 196 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5565 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5375 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4468 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4120 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 10 Z, SHELL 52, AO 162 0.3046 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2914 - C 4 XZ, SHELL 24, AO 91 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2401 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1921 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1342 - C 4 ZZ, SHELL 24, AO 89 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.8011E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7244E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6942E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3093E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2263E-01 - H 14 S, SHELL 68, AO 199 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2155E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1511E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1239E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1118E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9432E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 15 S, SHELL 73, AO 206 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6781E-02 - H 13 S, SHELL 65, AO 194 0.6769E-02 - H 9 S, SHELL 47, AO 153 0.6629E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5884E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5225E-02 - C 6 X, SHELL 35, AO 130 0.4855E-02 - C 12 Z, SHELL 61, AO 185 0.3682E-02 - C 12 S, SHELL 60, AO 178 0.2850E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2167E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2158E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1609E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9905E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1334E-03 - C 12 S, SHELL 61, AO 182 0.4331E-04 - C 4 S, SHELL 23, AO 83 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350356024 70101 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.30 , TOTAL = 5291.9 SECONDS ( 88.2 MIN) WALL CLOCK TIME: STEP = 10.55 , TOTAL = 11892.2 SECONDS ( 198.2 MIN) CPU UTILIZATION: STEP = 97.56%, TOTAL = 44.50% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305090203 -273.305090203 0.002154082 0.000075825 0.000000000 1.000000000 2 1 0 -273.305091466 -0.000001262 0.000576771 0.000020947 0.000000000 1.000000000 3 2 0 -273.305091587 -0.000000121 0.000121001 0.000004138 0.000000000 1.000000000 4 3 0 -273.305091591 -0.000000004 0.000067159 0.000002075 0.000000000 1.000000000 5 4 0 -273.305091591 0.000000000 0.000003310 0.000000337 0.000000000 1.000000000 6 5 0 -273.305091591 0.000000000 0.000002259 0.000000064 0.000000000 1.000000000 7 6 0 -273.305091591 0.000000000 0.000000471 0.000000021 0.000000000 1.000000000 8 7 0 -273.305091591 0.000000000 0.000000087 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.94 SECONDS ( 1.99 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050915912 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.02 , TOTAL = 5307.9 SECONDS ( 88.5 MIN) WALL CLOCK TIME: STEP = 17.31 , TOTAL = 11909.5 SECONDS ( 198.5 MIN) CPU UTILIZATION: STEP = 92.54%, TOTAL = 44.57% Smallest alpha-alpha delta epsilon is: 0.48910652 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050915912 E(1)= 0.0 E(2)= -1.0718401023 E(MP2)= -274.3769316936 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.53 , TOTAL = 5336.4 SECONDS ( 88.9 MIN) WALL CLOCK TIME: STEP = 28.68 , TOTAL = 11938.2 SECONDS ( 199.0 MIN) CPU UTILIZATION: STEP = 99.48%, TOTAL = 44.70% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.89 , TOTAL = 5358.3 SECONDS ( 89.3 MIN) WALL CLOCK TIME: STEP = 19.72 , TOTAL = 11957.9 SECONDS ( 199.3 MIN) CPU UTILIZATION: STEP = 110.98%, TOTAL = 44.81% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 5358.4 SECONDS ( 89.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11958.0 SECONDS ( 199.3 MIN) CPU UTILIZATION: STEP = 108.19%, TOTAL = 44.81% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.51 , TOTAL = 5380.0 SECONDS ( 89.7 MIN) WALL CLOCK TIME: STEP = 21.14 , TOTAL = 11979.2 SECONDS ( 199.7 MIN) CPU UTILIZATION: STEP = 101.75%, TOTAL = 44.91% $VIB IVIB= 1 IATOM= 14 ICOORD= 1 E= -274.3769316936 -7.852799294E-05 2.716709128E-05-6.934241905E-05 6.780131230E-05 2.461511451E-05 5.281951171E-05-1.048196471E-04-3.231931321E-05-3.828049552E-05-4.743998757E-04 3.094440789E-04-1.727787519E-04-5.369140841E-05-2.187712572E-04 7.656058434E-05 1.044364599E-04 1.773572546E-05 5.800883543E-05 5.314563200E-05 1.550236459E-05 1.146701878E-05-7.033551788E-06-3.246714166E-05 2.645864537E-05 5.062850022E-06 -3.211593959E-05-1.637619418E-05-5.229720704E-05 1.252084767E-05-6.147659688E-06 8.566481403E-06-9.504949565E-07 1.165032687E-05 1.747931373E-04-1.647380013E-05 4.367659080E-05-4.115284710E-05 2.847767828E-04-1.938810441E-04 5.136459384E-04 -3.627810322E-04 2.251615604E-04 6.064766053E-05-1.319629248E-05 1.811067678E-07 -1.343849183E-06 2.753000616E-05 1.884487589E-05-2.023174837E-05-1.167937027E-06 5.154810303E-05-6.008568344E-05-1.262218794E-05-4.285509017E-05-3.055385000E-05 3.173286426E-06-1.143584630E-05-3.269662817E-05 4.145091643E-07-1.822169162E-05 -3.126518293E-05-1.441061618E-08-7.057966303E-06 4.917485508E-02 8.864107201E-04 8.796673016E-03 ATOM 14 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.080242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 5380.0 SECONDS ( 89.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 11979.2 SECONDS ( 199.7 MIN) CPU UTILIZATION: STEP = 132.99%, TOTAL = 44.91% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98557E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 19 X, SHELL 90, AO 231 0.6280 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5594 - H 14 X, SHELL 70, AO 201 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5375 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4475 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4114 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4082 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3109 - H 14 Z, SHELL 70, AO 203 0.3101 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2913 - C 4 XZ, SHELL 24, AO 91 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2432 - C 4 YZ, SHELL 24, AO 92 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1955 - H 14 Y, SHELL 70, AO 202 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1596 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1346 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1108 - C 4 YY, SHELL 24, AO 88 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9535E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9030E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8092E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7543E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7344E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6946E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2303E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1502E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1244E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9431E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6674E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5884E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4863E-02 - C 12 Z, SHELL 61, AO 185 0.3685E-02 - C 12 S, SHELL 60, AO 178 0.2855E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2169E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9920E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9154E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5954E-03 - C 3 Y, SHELL 17, AO 62 0.1337E-03 - C 12 S, SHELL 61, AO 182 0.4323E-04 - C 2 S, SHELL 11, AO 37 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3112E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350340614 70098 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.26 , TOTAL = 5390.3 SECONDS ( 89.8 MIN) WALL CLOCK TIME: STEP = 10.38 , TOTAL = 11989.6 SECONDS ( 199.8 MIN) CPU UTILIZATION: STEP = 98.85%, TOTAL = 44.96% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305014591 -273.305014591 0.001481704 0.000188649 0.000000000 1.000000000 2 1 0 -273.305018187 -0.000003597 0.000495496 0.000037900 0.000000000 1.000000000 3 2 0 -273.305018523 -0.000000336 0.000105931 0.000017797 0.000000000 1.000000000 4 3 0 -273.305018556 -0.000000032 0.000051258 0.000003201 0.000000000 1.000000000 5 4 0 -273.305018558 -0.000000002 0.000017925 0.000001124 0.000000000 1.000000000 6 5 0 -273.305018558 0.000000000 0.000003408 0.000000368 0.000000000 1.000000000 7 6 0 -273.305018558 0.000000000 0.000000932 0.000000064 0.000000000 1.000000000 8 7 0 -273.305018558 0.000000000 0.000000319 0.000000029 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.33 SECONDS ( 1.92 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050185577 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.41 , TOTAL = 5405.7 SECONDS ( 90.1 MIN) WALL CLOCK TIME: STEP = 17.27 , TOTAL = 12006.9 SECONDS ( 200.1 MIN) CPU UTILIZATION: STEP = 89.25%, TOTAL = 45.02% Smallest alpha-alpha delta epsilon is: 0.48906387 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050185577 E(1)= 0.0 E(2)= -1.0719036298 E(MP2)= -274.3769221875 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.22 , TOTAL = 5434.9 SECONDS ( 90.6 MIN) WALL CLOCK TIME: STEP = 29.49 , TOTAL = 12036.4 SECONDS ( 200.6 MIN) CPU UTILIZATION: STEP = 99.07%, TOTAL = 45.15% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.51 , TOTAL = 5459.4 SECONDS ( 91.0 MIN) WALL CLOCK TIME: STEP = 21.56 , TOTAL = 12057.9 SECONDS ( 201.0 MIN) CPU UTILIZATION: STEP = 113.65%, TOTAL = 45.28% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5459.6 SECONDS ( 91.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 12058.1 SECONDS ( 201.0 MIN) CPU UTILIZATION: STEP = 97.57%, TOTAL = 45.28% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.84 , TOTAL = 5481.4 SECONDS ( 91.4 MIN) WALL CLOCK TIME: STEP = 21.64 , TOTAL = 12079.7 SECONDS ( 201.3 MIN) CPU UTILIZATION: STEP = 100.93%, TOTAL = 45.38% $VIB IVIB= 1 IATOM= 14 ICOORD= 2 E= -274.3769221875 -7.639089725E-05 2.471362557E-05-7.375214287E-05 5.652688927E-05-7.867030418E-06 2.288204789E-06-5.585641344E-05-2.295258745E-04 1.133276864E-04 3.917492800E-04 -2.183574160E-03 1.240699213E-03-8.163113571E-05-1.709703502E-05-7.528211390E-05 1.318157309E-04 1.883436446E-05 2.608621961E-05 5.230072532E-05 1.619278634E-05 1.346146719E-05-8.215746421E-06-3.215615649E-05 2.749267182E-05 3.533533955E-06 -2.512925226E-05-2.097546299E-05-5.659630410E-05-4.062784222E-06 4.282670208E-06 1.474690936E-05 2.018430853E-06 1.313911204E-05 1.788551187E-04 2.372012602E-06 5.378086810E-05-4.915856210E-06 4.041705891E-05-3.883246065E-05-4.019502467E-04 2.366451167E-03-1.273072864E-03 5.125868692E-05-1.177520166E-05 1.135645680E-05 -1.048267816E-05 3.063700758E-05 2.821333020E-05-2.231081743E-05 5.133187217E-07 4.805808879E-05-6.157490927E-05-1.849491924E-06-5.270192825E-05-3.939913776E-05 6.714274897E-06-1.792442025E-05-3.341883318E-05 1.772888754E-07-2.033974825E-05 -2.804389920E-05 3.995650684E-06-9.304845803E-06 4.803158349E-02-3.459798079E-03 1.118360068E-02 ATOM 14 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.653241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 5481.4 SECONDS ( 91.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 12079.8 SECONDS ( 201.3 MIN) CPU UTILIZATION: STEP = 110.50%, TOTAL = 45.38% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98558E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 19 X, SHELL 90, AO 231 0.6280 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5621 - H 13 Y, SHELL 66, AO 196 0.5580 - H 16 Y, SHELL 78, AO 214 0.5580 - H 8 Y, SHELL 44, AO 149 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5533 - H 14 X, SHELL 70, AO 201 0.5357 - C 2 XY, SHELL 12, AO 44 0.5338 - C 4 XY, SHELL 24, AO 90 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4169 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 2 Y, SHELL 8, AO 27 0.4118 - C 4 Y, SHELL 20, AO 73 0.4114 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3086 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 15 Z, SHELL 74, AO 209 0.3067 - H 7 Z, SHELL 40, AO 144 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 10 Z, SHELL 52, AO 162 0.3045 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2398 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1899 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1344 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1098 - C 4 YY, SHELL 24, AO 88 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9030E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.8009E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7518E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7182E-01 - C 4 Y, SHELL 21, AO 77 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6932E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2241E-01 - H 14 S, SHELL 68, AO 199 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1501E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1244E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1115E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9431E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8329E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.7620E-02 - H 17 S, SHELL 81, AO 218 0.6773E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6584E-02 - H 14 S, SHELL 69, AO 200 0.5884E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5850E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3685E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2163E-02 - C 4 S, SHELL 22, AO 79 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1196E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9918E-03 - C 3 X, SHELL 17, AO 61 0.9155E-03 - C 4 Z, SHELL 23, AO 86 0.9155E-03 - C 2 Z, SHELL 11, AO 40 0.8588E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5955E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4095E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350384565 70106 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.20 , TOTAL = 5491.6 SECONDS ( 91.5 MIN) WALL CLOCK TIME: STEP = 10.54 , TOTAL = 12090.3 SECONDS ( 201.5 MIN) CPU UTILIZATION: STEP = 96.81%, TOTAL = 45.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305111880 -273.305111880 0.000961280 0.000121831 0.000000000 1.000000000 2 1 0 -273.305114208 -0.000002329 0.000269503 0.000035805 0.000000000 1.000000000 3 2 0 -273.305114425 -0.000000217 0.000073561 0.000011073 0.000000000 1.000000000 4 3 0 -273.305114444 -0.000000018 0.000037915 0.000002322 0.000000000 1.000000000 5 4 0 -273.305114445 -0.000000001 0.000010419 0.000000779 0.000000000 1.000000000 6 5 0 -273.305114445 0.000000000 0.000002721 0.000000264 0.000000000 1.000000000 7 6 0 -273.305114445 0.000000000 0.000001229 0.000000066 0.000000000 1.000000000 8 7 0 -273.305114445 0.000000000 0.000000142 0.000000023 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.37 SECONDS ( 1.92 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051144450 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.43 , TOTAL = 5507.1 SECONDS ( 91.8 MIN) WALL CLOCK TIME: STEP = 15.88 , TOTAL = 12106.2 SECONDS ( 201.8 MIN) CPU UTILIZATION: STEP = 97.17%, TOTAL = 45.49% Smallest alpha-alpha delta epsilon is: 0.48922915 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051144450 E(1)= 0.0 E(2)= -1.0718124115 E(MP2)= -274.3769268565 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.98 , TOTAL = 5536.1 SECONDS ( 92.3 MIN) WALL CLOCK TIME: STEP = 28.79 , TOTAL = 12135.0 SECONDS ( 202.2 MIN) CPU UTILIZATION: STEP = 100.68%, TOTAL = 45.62% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.14 , TOTAL = 5557.2 SECONDS ( 92.6 MIN) WALL CLOCK TIME: STEP = 20.62 , TOTAL = 12155.6 SECONDS ( 202.6 MIN) CPU UTILIZATION: STEP = 102.51%, TOTAL = 45.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5557.3 SECONDS ( 92.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 12155.7 SECONDS ( 202.6 MIN) CPU UTILIZATION: STEP = 98.02%, TOTAL = 45.72% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.65 , TOTAL = 5579.0 SECONDS ( 93.0 MIN) WALL CLOCK TIME: STEP = 21.46 , TOTAL = 12177.2 SECONDS ( 203.0 MIN) CPU UTILIZATION: STEP = 100.91%, TOTAL = 45.82% $VIB IVIB= 1 IATOM= 14 ICOORD= 3 E= -274.3769268565 -7.999481244E-05 1.748202710E-05-7.190156186E-05 5.805339639E-05-3.790439482E-06 3.391593415E-05-7.743278774E-05-1.685474207E-04 5.302535393E-05-1.686488735E-04 1.193110834E-03-1.241313258E-03-1.381401377E-04 1.867920909E-04-2.037902677E-04 1.830952077E-04-9.087799267E-06-1.291259487E-05 5.275355421E-05 1.701829218E-05 1.381613713E-05-6.845829411E-06-3.150897057E-05 2.780351716E-05 3.334968753E-06 -2.768214541E-05-2.062915912E-05-5.580739097E-05 1.214326671E-06 3.333993127E-07 1.262258880E-05 3.601416922E-06 1.919025766E-05 1.785491417E-04-1.309744578E-05 4.986266815E-05-4.664044145E-06 1.190807139E-04-8.984788017E-05 1.828919394E-04 -1.312547079E-03 1.436448756E-03 4.614843806E-05-1.849377347E-05 1.223445327E-05 -7.713849029E-06 2.888058732E-05 3.845538963E-05-2.206100120E-05-4.740107853E-06 5.170438767E-05-6.260133790E-05 1.584141811E-05-6.041071398E-05-3.169730248E-05 5.382091842E-06-9.598953845E-06-3.312147698E-05 1.509084018E-06-1.984009482E-05 -2.872039220E-05-4.177015352E-07-6.545768715E-06 4.835846197E-02 2.877281701E-03 7.330898985E-03 ATOM 15 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.282567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5579.0 SECONDS ( 93.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 12177.2 SECONDS ( 203.0 MIN) CPU UTILIZATION: STEP = 88.36%, TOTAL = 45.82% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98579E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6162 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5584 - H 16 Y, SHELL 78, AO 214 0.5580 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5531 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5167 - C 5 XY, SHELL 30, AO 113 0.4711 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3078 - H 15 Z, SHELL 74, AO 209 0.3067 - H 7 Z, SHELL 40, AO 144 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2965 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2430 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1942 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1572 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 5 YY, SHELL 30, AO 111 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8168E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7239E-01 - C 5 Y, SHELL 27, AO 100 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6720E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2317E-01 - H 15 S, SHELL 72, AO 205 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 8 S, SHELL 42, AO 146 0.2199E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1649E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1498E-01 - C 6 Y, SHELL 34, AO 127 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1352E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1313E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1238E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9697E-02 - C 3 X, SHELL 16, AO 57 0.9434E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8330E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8225E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6769E-02 - H 13 S, SHELL 65, AO 194 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6611E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5843E-02 - H 16 S, SHELL 77, AO 212 0.5225E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2154E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1945E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1229E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.9155E-03 - C 4 Z, SHELL 23, AO 86 0.8580E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5958E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4292E-04 - C 5 S, SHELL 29, AO 106 0.4096E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350378194 70105 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.55 , TOTAL = 5589.6 SECONDS ( 93.2 MIN) WALL CLOCK TIME: STEP = 10.65 , TOTAL = 12187.9 SECONDS ( 203.1 MIN) CPU UTILIZATION: STEP = 99.03%, TOTAL = 45.86% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305061249 -273.305061249 0.003771300 0.000068932 0.000000000 1.000000000 2 1 0 -273.305062549 -0.000001300 0.001041566 0.000022965 0.000000000 1.000000000 3 2 0 -273.305062672 -0.000000123 0.000226510 0.000005476 0.000000000 1.000000000 4 3 0 -273.305062676 -0.000000004 0.000135992 0.000002250 0.000000000 1.000000000 5 4 0 -273.305062677 0.000000000 0.000008753 0.000000289 0.000000000 1.000000000 6 5 0 -273.305062677 0.000000000 0.000005484 0.000000082 0.000000000 1.000000000 7 6 0 -273.305062677 0.000000000 0.000001610 0.000000024 0.000000000 1.000000000 8 7 0 -273.305062677 0.000000000 0.000000189 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.86 SECONDS ( 2.11 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050626767 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.96 , TOTAL = 5606.5 SECONDS ( 93.4 MIN) WALL CLOCK TIME: STEP = 17.31 , TOTAL = 12205.2 SECONDS ( 203.4 MIN) CPU UTILIZATION: STEP = 97.95%, TOTAL = 45.94% Smallest alpha-alpha delta epsilon is: 0.48897986 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050626767 E(1)= 0.0 E(2)= -1.0718678047 E(MP2)= -274.3769304814 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.33 , TOTAL = 5635.8 SECONDS ( 93.9 MIN) WALL CLOCK TIME: STEP = 29.01 , TOTAL = 12234.2 SECONDS ( 203.9 MIN) CPU UTILIZATION: STEP = 101.10%, TOTAL = 46.07% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.32 , TOTAL = 5660.2 SECONDS ( 94.3 MIN) WALL CLOCK TIME: STEP = 21.68 , TOTAL = 12255.9 SECONDS ( 204.3 MIN) CPU UTILIZATION: STEP = 112.20%, TOTAL = 46.18% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5660.3 SECONDS ( 94.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 12256.0 SECONDS ( 204.3 MIN) CPU UTILIZATION: STEP = 98.01%, TOTAL = 46.18% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.56 , TOTAL = 5681.9 SECONDS ( 94.7 MIN) WALL CLOCK TIME: STEP = 21.27 , TOTAL = 12277.3 SECONDS ( 204.6 MIN) CPU UTILIZATION: STEP = 101.38%, TOTAL = 46.28% $VIB IVIB= 1 IATOM= 15 ICOORD= 1 E= -274.3769304814 -7.559401297E-05 2.504683280E-05-7.226491957E-05 6.688553318E-05 2.148945438E-05 5.463162056E-05-1.299029066E-04-7.749628692E-06-1.933141521E-05 9.914016158E-05 1.694895020E-04 2.016494753E-04-6.505603217E-04-4.126707970E-04-3.378149510E-04 1.337815295E-04 5.598312978E-05 5.046233751E-05 5.674745467E-05 1.633462726E-05 1.294972607E-05-4.754818535E-06-2.826808352E-05 2.963818320E-05 2.371663719E-06 -2.787753550E-05-2.022667520E-05-5.669463543E-05 1.337533372E-05-7.483499027E-06 1.151886930E-05 5.876684730E-06 2.135735576E-05 1.653193190E-04-1.042770603E-05 3.830658196E-05 1.085751319E-05 3.449444916E-05-2.999936560E-05-4.593089709E-05 -1.377817578E-05-1.386529858E-05 6.520245982E-04 3.879414471E-04 2.746375067E-04 -6.222329511E-05-2.270739184E-04-1.459785487E-04-2.096128780E-05 6.771179967E-07 5.390456663E-05-6.544049757E-05-7.229285734E-06-5.230702098E-05-3.126688889E-05 3.727708447E-06-9.497163806E-06-2.762776318E-05 1.603183524E-06-1.970747593E-05 -2.768931786E-05-9.643398193E-07-9.061019475E-06 4.928252766E-02-1.101492526E-03 8.473335246E-03 ATOM 15 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.084278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5681.9 SECONDS ( 94.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 12277.3 SECONDS ( 204.6 MIN) CPU UTILIZATION: STEP = 88.78%, TOTAL = 46.28% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98641E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5579 - H 15 X, SHELL 74, AO 207 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5203 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4708 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4148 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4134 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3123 - H 15 S, SHELL 71, AO 204 0.3119 - H 15 Z, SHELL 74, AO 209 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2970 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2446 - C 5 YZ, SHELL 30, AO 115 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1961 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1572 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1379 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 5 YY, SHELL 30, AO 111 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9459E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8228E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7659E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7291E-01 - C 5 Y, SHELL 27, AO 100 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6732E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2351E-01 - H 15 S, SHELL 72, AO 205 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1662E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1243E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9693E-02 - C 3 X, SHELL 16, AO 57 0.9436E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8315E-02 - H 15 S, SHELL 73, AO 206 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2161E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1953E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1232E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9163E-03 - C 4 Z, SHELL 23, AO 86 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.8584E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4309E-04 - C 5 S, SHELL 29, AO 106 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4098E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350343226 70099 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.22 , TOTAL = 5692.1 SECONDS ( 94.9 MIN) WALL CLOCK TIME: STEP = 10.41 , TOTAL = 12287.7 SECONDS ( 204.8 MIN) CPU UTILIZATION: STEP = 98.16%, TOTAL = 46.32% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305013876 -273.305013876 0.001611920 0.000182626 0.000000000 1.000000000 2 1 0 -273.305017479 -0.000003602 0.000580344 0.000047108 0.000000000 1.000000000 3 2 0 -273.305017818 -0.000000340 0.000213448 0.000017349 0.000000000 1.000000000 4 3 0 -273.305017850 -0.000000032 0.000082445 0.000003302 0.000000000 1.000000000 5 4 0 -273.305017852 -0.000000002 0.000016571 0.000000927 0.000000000 1.000000000 6 5 0 -273.305017852 0.000000000 0.000004677 0.000000361 0.000000000 1.000000000 7 6 0 -273.305017852 0.000000000 0.000001216 0.000000064 0.000000000 1.000000000 8 7 0 -273.305017852 0.000000000 0.000000263 0.000000028 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.66 SECONDS ( 1.96 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050178517 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.74 , TOTAL = 5707.9 SECONDS ( 95.1 MIN) WALL CLOCK TIME: STEP = 17.20 , TOTAL = 12304.9 SECONDS ( 205.1 MIN) CPU UTILIZATION: STEP = 91.54%, TOTAL = 46.39% Smallest alpha-alpha delta epsilon is: 0.48901919 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050178517 E(1)= 0.0 E(2)= -1.0719043489 E(MP2)= -274.3769222006 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.61 , TOTAL = 5736.5 SECONDS ( 95.6 MIN) WALL CLOCK TIME: STEP = 28.37 , TOTAL = 12333.3 SECONDS ( 205.6 MIN) CPU UTILIZATION: STEP = 100.83%, TOTAL = 46.51% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.18 , TOTAL = 5757.7 SECONDS ( 96.0 MIN) WALL CLOCK TIME: STEP = 20.42 , TOTAL = 12353.7 SECONDS ( 205.9 MIN) CPU UTILIZATION: STEP = 103.75%, TOTAL = 46.61% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.19 , TOTAL = 5757.8 SECONDS ( 96.0 MIN) WALL CLOCK TIME: STEP = 0.18 , TOTAL = 12353.9 SECONDS ( 205.9 MIN) CPU UTILIZATION: STEP = 103.46%, TOTAL = 46.61% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.54 , TOTAL = 5779.4 SECONDS ( 96.3 MIN) WALL CLOCK TIME: STEP = 21.29 , TOTAL = 12375.2 SECONDS ( 206.3 MIN) CPU UTILIZATION: STEP = 101.20%, TOTAL = 46.70% $VIB IVIB= 1 IATOM= 15 ICOORD= 2 E= -274.3769222006 -6.711344335E-05-1.349840825E-05-1.406332831E-05 6.133309947E-05 3.303297020E-05 6.329109558E-05-9.394412762E-05 1.171410645E-05-5.108258525E-05 6.487076820E-05 -9.838452377E-06 7.796558221E-05-4.479314966E-04-2.207230946E-03-1.239551547E-03 8.184319883E-05-2.127753355E-04-1.363580082E-04 5.281454745E-05-3.733109799E-08 2.726878521E-07-7.464638912E-06-2.923504756E-05 2.906876938E-05 3.665214234E-06 -2.809583069E-05-2.005965836E-05-5.617225200E-05 1.272920145E-05-8.150177940E-06 9.517884654E-06-5.090730606E-06 1.340221791E-05 1.704524622E-04-6.657342801E-06 3.931534090E-05 7.461357952E-06 3.057861247E-05-2.297494731E-05-4.855998763E-05 -5.625039438E-06-7.342379285E-06 4.500156164E-04 2.370345032E-03 1.277039157E-03 1.326136089E-06 4.171940880E-05 4.241850098E-05-1.816339808E-05 1.007571946E-05 4.486592414E-05-6.856025330E-05 6.149781994E-06-5.223038759E-05-3.208656366E-05 3.587230629E-06-9.619562828E-06-3.230096506E-05-3.947078268E-07-1.878685494E-05 -3.100315981E-05-1.452890275E-06-7.419838171E-06 4.781873590E-02-3.658562879E-03 6.422003777E-03 ATOM 15 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.925802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5779.4 SECONDS ( 96.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 12375.2 SECONDS ( 206.3 MIN) CPU UTILIZATION: STEP = 87.88%, TOTAL = 46.70% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98596E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5587 - H 16 Y, SHELL 78, AO 214 0.5580 - H 8 Y, SHELL 44, AO 149 0.5568 - H 15 X, SHELL 74, AO 207 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5205 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4705 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4148 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 1 Z, SHELL 2, AO 5 0.4130 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4113 - C 5 Y, SHELL 26, AO 96 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3120 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3078 - H 15 Z, SHELL 74, AO 209 0.3067 - H 7 Z, SHELL 40, AO 144 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2432 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1963 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1572 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1375 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1109 - C 5 YY, SHELL 30, AO 111 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8168E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8023E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7653E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7295E-01 - C 5 Y, SHELL 27, AO 100 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6939E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6731E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2337E-01 - H 15 S, SHELL 72, AO 205 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2152E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1347E-01 - C 5 Z, SHELL 28, AO 105 0.1315E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1239E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9699E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8279E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5228E-02 - C 6 X, SHELL 35, AO 130 0.4862E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2159E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1950E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9914E-03 - C 3 X, SHELL 17, AO 61 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.9142E-03 - C 4 Z, SHELL 23, AO 86 0.8587E-03 - C 6 Y, SHELL 35, AO 131 0.6923E-03 - C 3 Z, SHELL 17, AO 63 0.5952E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4302E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350350256 70099 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.42 , TOTAL = 5789.8 SECONDS ( 96.5 MIN) WALL CLOCK TIME: STEP = 10.90 , TOTAL = 12386.1 SECONDS ( 206.4 MIN) CPU UTILIZATION: STEP = 95.63%, TOTAL = 46.74% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305035600 -273.305035600 0.001127157 0.000135121 0.000000000 1.000000000 2 1 0 -273.305037923 -0.000002323 0.000275090 0.000028644 0.000000000 1.000000000 3 2 0 -273.305038140 -0.000000217 0.000139935 0.000011446 0.000000000 1.000000000 4 3 0 -273.305038158 -0.000000018 0.000042454 0.000002319 0.000000000 1.000000000 5 4 0 -273.305038159 -0.000000001 0.000011140 0.000000784 0.000000000 1.000000000 6 5 0 -273.305038159 0.000000000 0.000002557 0.000000278 0.000000000 1.000000000 7 6 0 -273.305038159 0.000000000 0.000001279 0.000000071 0.000000000 1.000000000 8 7 0 -273.305038159 0.000000000 0.000000315 0.000000023 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.65 SECONDS ( 1.96 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050381589 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.72 , TOTAL = 5805.6 SECONDS ( 96.8 MIN) WALL CLOCK TIME: STEP = 18.85 , TOTAL = 12405.0 SECONDS ( 206.7 MIN) CPU UTILIZATION: STEP = 83.41%, TOTAL = 46.80% Smallest alpha-alpha delta epsilon is: 0.48888843 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050381589 E(1)= 0.0 E(2)= -1.0718886328 E(MP2)= -274.3769267917 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.13 , TOTAL = 5834.7 SECONDS ( 97.2 MIN) WALL CLOCK TIME: STEP = 28.31 , TOTAL = 12433.3 SECONDS ( 207.2 MIN) CPU UTILIZATION: STEP = 102.89%, TOTAL = 46.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.01 , TOTAL = 5855.7 SECONDS ( 97.6 MIN) WALL CLOCK TIME: STEP = 19.40 , TOTAL = 12452.7 SECONDS ( 207.5 MIN) CPU UTILIZATION: STEP = 108.31%, TOTAL = 47.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 5855.9 SECONDS ( 97.6 MIN) WALL CLOCK TIME: STEP = 0.18 , TOTAL = 12452.9 SECONDS ( 207.5 MIN) CPU UTILIZATION: STEP = 88.22%, TOTAL = 47.02% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.86 , TOTAL = 5877.7 SECONDS ( 98.0 MIN) WALL CLOCK TIME: STEP = 21.69 , TOTAL = 12474.5 SECONDS ( 207.9 MIN) CPU UTILIZATION: STEP = 100.75%, TOTAL = 47.12% $VIB IVIB= 1 IATOM= 15 ICOORD= 3 E= -274.3769267917 -8.759929566E-05 5.283517694E-05-9.452462853E-05 6.417305458E-05 3.474697723E-05 5.301644971E-05-4.858738164E-05 2.131819398E-05-8.201708902E-05 1.493467828E-05 -2.404676160E-04-8.830547290E-05-3.500974618E-04-1.225148268E-03-1.352472701E-03 1.684702382E-04 1.881728988E-04 1.422378537E-04 5.384955808E-05 2.785860935E-05 1.846603663E-05-5.709948186E-06-3.210917259E-05 2.611322336E-05 2.619216284E-06 -2.897822320E-05-1.887460728E-05-5.741742745E-05 1.123544231E-05-5.505156337E-06 1.030304634E-05-2.006858124E-05 2.821301712E-06 1.749487620E-04-8.545820997E-06 4.185197038E-05 3.086197938E-06 3.212806124E-05-1.143915692E-05-6.085687964E-05 -8.184828613E-06-2.349549148E-06 3.158942020E-04 1.260099015E-03 1.433197921E-03 -2.043591934E-05-5.305282263E-05-3.647737409E-05-2.167962017E-05-6.342097307E-06 5.469192421E-05-6.055327491E-05-9.662378011E-06-4.401738070E-05-3.219283122E-05 3.657278206E-06-9.668295990E-06-3.203367442E-05 1.794898810E-06-1.780251158E-05 -3.111524007E-05-1.286742261E-06-8.942756093E-06 4.807682472E-02-2.887868176E-03 7.484184122E-03 ATOM 16 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.579499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.08 , TOTAL = 5877.8 SECONDS ( 98.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 12474.6 SECONDS ( 207.9 MIN) CPU UTILIZATION: STEP = 117.94%, TOTAL = 47.12% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98578E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5543 - H 16 Y, SHELL 78, AO 214 0.5541 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5537 - H 15 X, SHELL 74, AO 207 0.5357 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5169 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4646 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4169 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4146 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4130 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4109 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3065 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3047 - H 16 S, SHELL 75, AO 210 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2946 - C 5 XZ, SHELL 30, AO 114 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1933 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 8 X, SHELL 44, AO 148 0.1541 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1375 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1102 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.1025 - C 5 XX, SHELL 30, AO 110 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9455E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8125E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.8020E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7630E-01 - C 5 S, SHELL 27, AO 98 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7209E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6936E-01 - C 4 X, SHELL 21, AO 76 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6837E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6600E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2159E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1654E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1348E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9432E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8251E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6768E-02 - H 13 S, SHELL 65, AO 194 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6611E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5803E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4859E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2149E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1232E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9909E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.9156E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4326E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4310E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350389693 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.55 , TOTAL = 5888.3 SECONDS ( 98.1 MIN) WALL CLOCK TIME: STEP = 10.89 , TOTAL = 12485.5 SECONDS ( 208.1 MIN) CPU UTILIZATION: STEP = 96.80%, TOTAL = 47.16% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305121338 -273.305121338 0.004522011 0.000206833 0.000000000 1.000000000 2 1 0 -273.305125830 -0.000004492 0.001436204 0.000046960 0.000000000 1.000000000 3 2 0 -273.305126248 -0.000000418 0.000291543 0.000020251 0.000000000 1.000000000 4 3 0 -273.305126290 -0.000000042 0.000111653 0.000003471 0.000000000 1.000000000 5 4 0 -273.305126293 -0.000000003 0.000018514 0.000001295 0.000000000 1.000000000 6 5 0 -273.305126293 0.000000000 0.000005049 0.000000401 0.000000000 1.000000000 7 6 0 -273.305126293 0.000000000 0.000001220 0.000000071 0.000000000 1.000000000 8 7 0 -273.305126293 0.000000000 0.000000500 0.000000025 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.13 SECONDS ( 1.89 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051262929 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.24 , TOTAL = 5903.6 SECONDS ( 98.4 MIN) WALL CLOCK TIME: STEP = 17.10 , TOTAL = 12502.6 SECONDS ( 208.4 MIN) CPU UTILIZATION: STEP = 89.14%, TOTAL = 47.22% Smallest alpha-alpha delta epsilon is: 0.48901399 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051262929 E(1)= 0.0 E(2)= -1.0717923313 E(MP2)= -274.3769186242 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.84 , TOTAL = 5932.4 SECONDS ( 98.9 MIN) WALL CLOCK TIME: STEP = 28.15 , TOTAL = 12530.8 SECONDS ( 208.8 MIN) CPU UTILIZATION: STEP = 102.48%, TOTAL = 47.34% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.48 , TOTAL = 5953.9 SECONDS ( 99.2 MIN) WALL CLOCK TIME: STEP = 19.22 , TOTAL = 12550.0 SECONDS ( 209.2 MIN) CPU UTILIZATION: STEP = 111.76%, TOTAL = 47.44% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5954.0 SECONDS ( 99.2 MIN) WALL CLOCK TIME: STEP = 0.17 , TOTAL = 12550.1 SECONDS ( 209.2 MIN) CPU UTILIZATION: STEP = 84.09%, TOTAL = 47.44% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.57 , TOTAL = 5975.6 SECONDS ( 99.6 MIN) WALL CLOCK TIME: STEP = 21.24 , TOTAL = 12571.4 SECONDS ( 209.5 MIN) CPU UTILIZATION: STEP = 101.59%, TOTAL = 47.53% $VIB IVIB= 1 IATOM= 16 ICOORD= 1 E= -274.3769186242 -7.787092249E-05 2.113751372E-05-6.662045479E-05 6.778587721E-05 2.781490348E-05 5.676204447E-05-1.006937178E-04-1.155479228E-06-5.839366841E-05-1.352931165E-04 -1.656164567E-05-6.691694079E-06-2.923808946E-03 8.547881795E-05-8.733041182E-04 9.984119061E-05 1.107153911E-06 1.748089174E-05 5.523603061E-05 1.650434201E-05 1.349568413E-05-6.491789195E-06-2.648661698E-05 2.939395320E-05 3.677042595E-06 -3.008367089E-05-1.970748737E-05-5.684444341E-05 1.393130925E-05-6.980063191E-06 1.322151806E-05-4.550740078E-06 1.356582782E-05 1.659437889E-04-1.238767090E-05 3.790114686E-05-1.294195882E-05 2.983761982E-05 1.797656083E-05-4.544089078E-05 -1.312866250E-05-5.425323499E-06 2.810825039E-07-7.177179551E-06-3.464743948E-06 3.099328197E-03-9.355959109E-05 9.096559872E-04-8.107470303E-06 5.682931501E-06 4.397966204E-05-5.779668751E-05 3.935656894E-07-5.435756084E-05-3.228788269E-05 4.268003297E-06-9.008868904E-06-2.199292104E-05 6.208387160E-07-2.642285676E-05 -2.574398114E-05-1.685742057E-06-9.834917513E-06 4.424777311E-02 5.042747089E-04 7.793167199E-03 ATOM 16 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.511194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5975.6 SECONDS ( 99.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 12571.4 SECONDS ( 209.5 MIN) CPU UTILIZATION: STEP = 88.35%, TOTAL = 47.53% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98479E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5568 - H 16 Y, SHELL 78, AO 214 0.5560 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5543 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5535 - H 15 X, SHELL 74, AO 207 0.5357 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5174 - C 5 XY, SHELL 30, AO 113 0.4708 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4148 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4109 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4095 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3065 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3059 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2970 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1574 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1104 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1035 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9458E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8158E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7652E-01 - C 5 S, SHELL 27, AO 98 0.7646E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7209E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6735E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2208E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1364E-01 - C 6 Z, SHELL 34, AO 128 0.1352E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1316E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9698E-02 - C 3 X, SHELL 16, AO 57 0.9438E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8330E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 7 S, SHELL 39, AO 141 0.8247E-02 - H 15 S, SHELL 73, AO 206 0.7624E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5883E-02 - H 11 S, SHELL 55, AO 165 0.5867E-02 - H 16 S, SHELL 77, AO 212 0.5854E-02 - H 8 S, SHELL 43, AO 147 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2304E-02 - C 6 S, SHELL 34, AO 125 0.2167E-02 - C 4 S, SHELL 22, AO 79 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2159E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1954E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1196E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8587E-03 - C 6 Y, SHELL 35, AO 131 0.6923E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4326E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4093E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350356059 70101 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.14 , TOTAL = 5985.8 SECONDS ( 99.8 MIN) WALL CLOCK TIME: STEP = 10.33 , TOTAL = 12581.7 SECONDS ( 209.7 MIN) CPU UTILIZATION: STEP = 98.15%, TOTAL = 47.58% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305080491 -273.305080491 0.003646863 0.000074803 0.000000000 1.000000000 2 1 0 -273.305081681 -0.000001191 0.001019869 0.000027211 0.000000000 1.000000000 3 2 0 -273.305081793 -0.000000112 0.000159365 0.000004700 0.000000000 1.000000000 4 3 0 -273.305081798 -0.000000004 0.000058332 0.000003379 0.000000000 1.000000000 5 4 0 -273.305081798 -0.000000001 0.000005937 0.000000471 0.000000000 1.000000000 6 5 0 -273.305081798 0.000000000 0.000002174 0.000000155 0.000000000 1.000000000 7 6 0 -273.305081798 0.000000000 0.000001024 0.000000024 0.000000000 1.000000000 8 7 0 -273.305081798 0.000000000 0.000000079 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.29 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050817984 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.37 , TOTAL = 6001.2 SECONDS ( 100.0 MIN) WALL CLOCK TIME: STEP = 15.77 , TOTAL = 12597.5 SECONDS ( 210.0 MIN) CPU UTILIZATION: STEP = 97.41%, TOTAL = 47.64% Smallest alpha-alpha delta epsilon is: 0.48902211 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050817984 E(1)= 0.0 E(2)= -1.0718492700 E(MP2)= -274.3769310684 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.27 , TOTAL = 6029.4 SECONDS ( 100.5 MIN) WALL CLOCK TIME: STEP = 28.21 , TOTAL = 12625.7 SECONDS ( 210.4 MIN) CPU UTILIZATION: STEP = 100.22%, TOTAL = 47.76% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 6050.0 SECONDS ( 100.8 MIN) WALL CLOCK TIME: STEP = 19.67 , TOTAL = 12645.4 SECONDS ( 210.8 MIN) CPU UTILIZATION: STEP = 104.84%, TOTAL = 47.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6050.2 SECONDS ( 100.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 12645.5 SECONDS ( 210.8 MIN) CPU UTILIZATION: STEP = 96.94%, TOTAL = 47.84% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.54 , TOTAL = 6071.7 SECONDS ( 101.2 MIN) WALL CLOCK TIME: STEP = 21.28 , TOTAL = 12666.8 SECONDS ( 211.1 MIN) CPU UTILIZATION: STEP = 101.24%, TOTAL = 47.93% $VIB IVIB= 1 IATOM= 16 ICOORD= 2 E= -274.3769310684 -7.062224771E-05 3.964343967E-05-6.435612969E-05 6.458560952E-05 2.858373327E-05 5.259287354E-05-9.161320109E-05-1.928455758E-06-4.632874928E-05 5.881911407E-05 -2.574714452E-05 5.870927809E-05 3.181995713E-05-5.210906844E-04-3.309144689E-05 4.086109623E-04-1.894485244E-05 1.303624459E-04 4.924561768E-05 1.900649403E-05 1.209961337E-05-1.271353765E-05-3.517155311E-05 2.398715370E-05 3.529096703E-07 -2.789257420E-05-1.894978887E-05-5.632417710E-05 1.250481198E-05-7.766181917E-06 1.038526382E-05-5.809290964E-06 1.278512747E-05 1.717833609E-04-6.495848169E-06 3.255839491E-05 4.181710948E-06 3.978610113E-05-1.778726003E-05-5.473209788E-05 -1.004881709E-05-6.816030403E-06-2.030961629E-04-4.587642916E-06-7.460140910E-05 -1.335506244E-04 5.572543077E-04-3.379925227E-05-1.160817749E-05-4.510886122E-05 8.200468434E-05-6.790645292E-05 8.244111592E-06-5.787600284E-05-3.237144289E-05 2.965933574E-06-8.087450387E-06-3.381390842E-05-3.594149081E-06-2.900911392E-05 -3.143247600E-05-1.569059071E-06-6.630754772E-06 4.750318732E-02 7.498523403E-04 9.598830565E-03 ATOM 16 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.112335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6071.8 SECONDS ( 101.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 12666.9 SECONDS ( 211.1 MIN) CPU UTILIZATION: STEP = 88.81%, TOTAL = 47.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98640E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5580 - H 8 Y, SHELL 44, AO 149 0.5567 - H 16 Y, SHELL 78, AO 214 0.5559 - H 10 X, SHELL 52, AO 160 0.5558 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - C 6 XY, SHELL 36, AO 136 0.5533 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5179 - C 5 XY, SHELL 30, AO 113 0.4717 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4221 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4145 - C 5 X, SHELL 26, AO 95 0.4133 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4109 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3055 - H 16 S, SHELL 75, AO 210 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2974 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2421 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1558 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1104 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1028 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9454E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8167E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7716E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7211E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6939E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6841E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6669E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2189E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1653E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1364E-01 - C 6 Z, SHELL 34, AO 128 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1311E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 7 S, SHELL 39, AO 141 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6774E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6617E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5854E-02 - H 8 S, SHELL 43, AO 147 0.5841E-02 - H 16 S, SHELL 77, AO 212 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1199E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.9155E-03 - C 4 Z, SHELL 23, AO 86 0.8579E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4318E-04 - C 4 S, SHELL 23, AO 83 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4301E-04 - C 5 S, SHELL 29, AO 106 0.4101E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350361020 70102 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.17 , TOTAL = 6081.9 SECONDS ( 101.4 MIN) WALL CLOCK TIME: STEP = 10.34 , TOTAL = 12677.2 SECONDS ( 211.3 MIN) CPU UTILIZATION: STEP = 98.33%, TOTAL = 47.98% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305099742 -273.305099742 0.001479910 0.000085673 0.000000000 1.000000000 2 1 0 -273.305101295 -0.000001553 0.000469177 0.000025683 0.000000000 1.000000000 3 2 0 -273.305101436 -0.000000141 0.000088493 0.000006508 0.000000000 1.000000000 4 3 0 -273.305101445 -0.000000008 0.000036864 0.000001944 0.000000000 1.000000000 5 4 0 -273.305101445 -0.000000001 0.000007776 0.000000411 0.000000000 1.000000000 6 5 0 -273.305101445 0.000000000 0.000002594 0.000000189 0.000000000 1.000000000 7 6 0 -273.305101445 0.000000000 0.000001029 0.000000067 0.000000000 1.000000000 8 7 0 -273.305101445 0.000000000 0.000000218 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.87 SECONDS ( 1.98 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3051014455 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.91 , TOTAL = 6097.8 SECONDS ( 101.6 MIN) WALL CLOCK TIME: STEP = 16.21 , TOTAL = 12693.4 SECONDS ( 211.6 MIN) CPU UTILIZATION: STEP = 98.15%, TOTAL = 48.04% Smallest alpha-alpha delta epsilon is: 0.48903770 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051014455 E(1)= 0.0 E(2)= -1.0718280748 E(MP2)= -274.3769295203 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.75 , TOTAL = 6126.6 SECONDS ( 102.1 MIN) WALL CLOCK TIME: STEP = 28.52 , TOTAL = 12721.9 SECONDS ( 212.0 MIN) CPU UTILIZATION: STEP = 100.81%, TOTAL = 48.16% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.79 , TOTAL = 6148.4 SECONDS ( 102.5 MIN) WALL CLOCK TIME: STEP = 19.62 , TOTAL = 12741.5 SECONDS ( 212.4 MIN) CPU UTILIZATION: STEP = 111.09%, TOTAL = 48.25% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6148.5 SECONDS ( 102.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 12741.7 SECONDS ( 212.4 MIN) CPU UTILIZATION: STEP = 97.94%, TOTAL = 48.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.48 , TOTAL = 6170.0 SECONDS ( 102.8 MIN) WALL CLOCK TIME: STEP = 21.23 , TOTAL = 12762.9 SECONDS ( 212.7 MIN) CPU UTILIZATION: STEP = 101.17%, TOTAL = 48.34% $VIB IVIB= 1 IATOM= 16 ICOORD= 3 E= -274.3769295203 -7.553902610E-05 9.453115569E-06-6.579631651E-05 6.555173338E-05 2.810101018E-05 5.299109749E-05-9.912757288E-05 2.973103025E-06-3.558632078E-05 3.397872179E-04 -2.544515915E-05 1.501188994E-04-8.823435055E-04-3.934947860E-06-8.018167404E-04 -6.009587611E-05 2.415435319E-05-5.418803467E-05 5.607214098E-05 1.374995447E-05 1.148816504E-05-4.422235884E-06-2.956934536E-05 3.199169414E-05 2.649110791E-06 -2.758892546E-05-2.095422843E-05-5.697041265E-05 1.197463862E-05-6.082475931E-06 7.309546598E-06-1.781003597E-06 1.432922030E-05 1.653853569E-04-1.473372663E-05 3.277886664E-05 4.607772807E-05 2.555976388E-05-6.254982632E-05-6.061348113E-05 -9.659478811E-06 5.475617050E-06-1.198192085E-04-1.446301183E-06-5.477836462E-05 8.584651819E-04-2.978181133E-05 8.690122667E-04-2.400779619E-05 4.101464398E-05 3.394544015E-05-6.262290282E-05-8.054257163E-06-4.971058964E-05-3.156955122E-05 4.841926111E-06-1.001270276E-05-3.287299633E-05-9.547209557E-06-3.339377315E-05 -3.129345134E-05-2.803425168E-07-7.261892895E-06 4.647079489E-02 9.112208337E-04 9.011137373E-03 ATOM 17 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.629430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6170.0 SECONDS ( 102.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 12763.0 SECONDS ( 212.7 MIN) CPU UTILIZATION: STEP = 88.18%, TOTAL = 48.34% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98668E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6363 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5557 - C 6 XY, SHELL 36, AO 136 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5186 - C 1 XY, SHELL 6, AO 21 0.5186 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4097 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3704 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3113 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3091 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2638 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2161 - C 6 XZ, SHELL 36, AO 137 0.2085 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1726 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1290 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1072 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9461E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7720E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7216E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6953E-01 - C 6 Z, SHELL 33, AO 124 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6469E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2257E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1658E-01 - C 1 X, SHELL 4, AO 11 0.1658E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1412E-01 - C 6 X, SHELL 34, AO 126 0.1360E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9433E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8326E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7674E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2309E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1953E-02 - C 1 X, SHELL 5, AO 15 0.1953E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1196E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.9910E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 4 Z, SHELL 23, AO 86 0.9158E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4324E-04 - C 4 S, SHELL 23, AO 83 0.4323E-04 - C 2 S, SHELL 11, AO 37 0.4302E-04 - C 5 S, SHELL 29, AO 106 0.4302E-04 - C 1 S, SHELL 5, AO 14 0.4094E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350366102 70103 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.05 , TOTAL = 6180.1 SECONDS ( 103.0 MIN) WALL CLOCK TIME: STEP = 10.30 , TOTAL = 12773.3 SECONDS ( 212.9 MIN) CPU UTILIZATION: STEP = 97.55%, TOTAL = 48.38% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304998959 -273.304998959 0.001672161 0.000347629 0.000000000 1.000000000 2 1 0 -273.305003211 -0.000004252 0.000367149 0.000050952 0.000000000 1.000000000 3 2 0 -273.305003616 -0.000000405 0.000245820 0.000033909 0.000000000 1.000000000 4 3 0 -273.305003654 -0.000000038 0.000118165 0.000004844 0.000000000 1.000000000 5 4 0 -273.305003656 -0.000000002 0.000022014 0.000001291 0.000000000 1.000000000 6 5 0 -273.305003656 0.000000000 0.000004149 0.000000416 0.000000000 1.000000000 7 6 0 -273.305003656 0.000000000 0.000002126 0.000000077 0.000000000 1.000000000 8 7 0 -273.305003656 0.000000000 0.000000660 0.000000021 0.000000000 1.000000000 9 8 0 -273.305003656 0.000000000 0.000000115 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.11 SECONDS ( 2.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050036565 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.16 , TOTAL = 6198.2 SECONDS ( 103.3 MIN) WALL CLOCK TIME: STEP = 20.67 , TOTAL = 12793.9 SECONDS ( 213.2 MIN) CPU UTILIZATION: STEP = 87.85%, TOTAL = 48.45% Smallest alpha-alpha delta epsilon is: 0.48911302 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050036565 E(1)= 0.0 E(2)= -1.0719162376 E(MP2)= -274.3769198941 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.94 , TOTAL = 6227.2 SECONDS ( 103.8 MIN) WALL CLOCK TIME: STEP = 29.75 , TOTAL = 12823.7 SECONDS ( 213.7 MIN) CPU UTILIZATION: STEP = 97.27%, TOTAL = 48.56% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.79 , TOTAL = 6248.0 SECONDS ( 104.1 MIN) WALL CLOCK TIME: STEP = 20.37 , TOTAL = 12844.0 SECONDS ( 214.1 MIN) CPU UTILIZATION: STEP = 102.10%, TOTAL = 48.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 6248.1 SECONDS ( 104.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 12844.2 SECONDS ( 214.1 MIN) CPU UTILIZATION: STEP = 107.96%, TOTAL = 48.65% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.76 , TOTAL = 6269.9 SECONDS ( 104.5 MIN) WALL CLOCK TIME: STEP = 22.40 , TOTAL = 12866.6 SECONDS ( 214.4 MIN) CPU UTILIZATION: STEP = 97.16%, TOTAL = 48.73% $VIB IVIB= 1 IATOM= 17 ICOORD= 1 E= -274.3769198941 -1.323321352E-04 1.932118933E-05-8.014077050E-05 7.472303036E-05 3.007324556E-05 6.319992516E-05-9.619771020E-05 8.312798406E-06-5.529401141E-05 7.655484097E-05 -2.629491548E-05 6.824301036E-05-1.318058628E-04-3.097336879E-05-7.019654019E-05 -2.495614340E-03 9.843083061E-06-8.490722896E-04 5.515255197E-05 1.113681729E-05 1.350127018E-05 7.906295769E-06-4.384341359E-05 2.589777680E-05 7.338807033E-06 -2.760101764E-05-2.562553133E-05-5.390750809E-05 1.194375861E-05-6.179840599E-06 1.077307436E-05-4.788092437E-06 1.198746025E-05 1.685621775E-04-8.635787584E-06 3.977406992E-05 8.582921296E-06 2.982409541E-05-2.889389134E-05-4.918597121E-05 -9.765221789E-06-4.531202849E-06 5.656614399E-05-1.175522936E-05 1.036004225E-05 7.099496024E-06 4.178891159E-05 2.651843631E-05 2.833706594E-03 7.218062822E-07 1.042642932E-03-2.534647486E-04-1.972315841E-06-1.447964698E-04-3.181299229E-05 3.353083798E-06-9.258717628E-06-3.199999100E-05 3.939138696E-07-2.016825396E-05 -3.064467438E-05-1.083340395E-06-7.967403521E-06 4.447901844E-02-1.705575154E-04 5.850040858E-03 ATOM 17 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 0.009824 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 6269.9 SECONDS ( 104.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 12866.6 SECONDS ( 214.4 MIN) CPU UTILIZATION: STEP = 128.97%, TOTAL = 48.73% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98592E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5630 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - H 15 X, SHELL 74, AO 207 0.5542 - C 6 XY, SHELL 36, AO 136 0.5540 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5186 - C 1 XY, SHELL 6, AO 21 0.5184 - C 5 XY, SHELL 30, AO 113 0.4706 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2967 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7646E-01 - C 5 S, SHELL 27, AO 98 0.7642E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7527E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7216E-01 - C 1 Y, SHELL 3, AO 8 0.7213E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1662E-01 - C 5 X, SHELL 28, AO 103 0.1656E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8248E-02 - H 7 S, SHELL 39, AO 141 0.8243E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5850E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1953E-02 - C 1 X, SHELL 5, AO 15 0.1951E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1232E-02 - C 5 Y, SHELL 29, AO 108 0.1229E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1081E-02 - C 5 Z, SHELL 29, AO 109 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9163E-03 - C 2 Z, SHELL 11, AO 40 0.9151E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4324E-04 - C 2 S, SHELL 11, AO 37 0.4319E-04 - C 4 S, SHELL 23, AO 83 0.4308E-04 - C 5 S, SHELL 29, AO 106 0.4300E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350487459 70126 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.16 , TOTAL = 6280.1 SECONDS ( 104.7 MIN) WALL CLOCK TIME: STEP = 10.55 , TOTAL = 12877.2 SECONDS ( 214.6 MIN) CPU UTILIZATION: STEP = 96.28%, TOTAL = 48.77% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305075298 -273.305075298 0.012660001 0.000101316 0.000000000 1.000000000 2 1 0 -273.305076488 -0.000001190 0.002893170 0.000030997 0.000000000 1.000000000 3 2 0 -273.305076594 -0.000000106 0.000378912 0.000006946 0.000000000 1.000000000 4 3 0 -273.305076597 -0.000000003 0.000200222 0.000001501 0.000000000 1.000000000 5 4 0 -273.305076598 0.000000000 0.000004616 0.000000379 0.000000000 1.000000000 6 5 0 -273.305076598 0.000000000 0.000008212 0.000000135 0.000000000 1.000000000 7 6 0 -273.305076598 0.000000000 0.000001959 0.000000019 0.000000000 1.000000000 8 7 0 -273.305076598 0.000000000 0.000000099 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.91 SECONDS ( 1.99 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050765978 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.04 , TOTAL = 6296.1 SECONDS ( 104.9 MIN) WALL CLOCK TIME: STEP = 15.95 , TOTAL = 12893.1 SECONDS ( 214.9 MIN) CPU UTILIZATION: STEP = 100.57%, TOTAL = 48.83% Smallest alpha-alpha delta epsilon is: 0.48905599 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050765978 E(1)= 0.0 E(2)= -1.0718545712 E(MP2)= -274.3769311690 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.11 , TOTAL = 6325.2 SECONDS ( 105.4 MIN) WALL CLOCK TIME: STEP = 29.11 , TOTAL = 12922.2 SECONDS ( 215.4 MIN) CPU UTILIZATION: STEP = 99.98%, TOTAL = 48.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.45 , TOTAL = 6346.7 SECONDS ( 105.8 MIN) WALL CLOCK TIME: STEP = 20.27 , TOTAL = 12942.5 SECONDS ( 215.7 MIN) CPU UTILIZATION: STEP = 105.81%, TOTAL = 49.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.11 , TOTAL = 6346.8 SECONDS ( 105.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 12942.7 SECONDS ( 215.7 MIN) CPU UTILIZATION: STEP = 75.60%, TOTAL = 49.04% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 6368.4 SECONDS ( 106.1 MIN) WALL CLOCK TIME: STEP = 21.20 , TOTAL = 12963.9 SECONDS ( 216.1 MIN) CPU UTILIZATION: STEP = 101.91%, TOTAL = 49.12% $VIB IVIB= 1 IATOM= 17 ICOORD= 2 E= -274.3769311690 -3.606112682E-04 3.739476131E-07-1.946252198E-04 5.764432580E-05 3.531058072E-05 6.970818441E-05-9.724862087E-05-6.145145584E-07-5.018543855E-05 7.704456905E-05 -8.885995362E-06 4.888084973E-05 1.979038644E-04-5.193961177E-05 6.743488418E-05 1.287042748E-04-4.454426332E-04 2.329320554E-05 5.345713323E-05 2.522281867E-05 1.971217791E-05-1.189095644E-05-7.832068950E-05-1.307570494E-05 1.058402242E-05 -2.650141432E-05-2.004654037E-05-5.485687059E-05 1.225375593E-05-1.535560337E-06 1.087289765E-05-3.097685827E-06 1.301493916E-05 1.708591655E-04-8.073203890E-06 3.828655057E-05-3.915199340E-06 3.225231508E-05-2.250489349E-05-5.358028114E-05 -1.064784313E-05-1.085467108E-05 5.461822075E-05-7.151033909E-06 1.982904465E-06 -2.467374865E-06-1.551526418E-05 6.777757808E-05-1.821359141E-05 5.604697987E-04 5.026833366E-05-6.337423429E-05-1.167091282E-05-5.136313480E-05-3.091976094E-05 3.977301234E-06-9.842968844E-06-3.250026396E-05-1.159995262E-06-1.927273047E-05 -3.211005176E-05-8.397196008E-07-7.052744440E-06 4.793949385E-02-1.468470485E-04 8.826992057E-03 ATOM 17 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.193843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 6368.5 SECONDS ( 106.1 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 12963.9 SECONDS ( 216.1 MIN) CPU UTILIZATION: STEP = 128.76%, TOTAL = 49.12% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98277E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6343 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6162 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5551 - C 6 XY, SHELL 36, AO 136 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5187 - C 1 XY, SHELL 6, AO 21 0.5187 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4225 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4092 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3650 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3088 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2633 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2085 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1712 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1290 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1071 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9460E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 1 Z, SHELL 3, AO 9 0.8157E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7729E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7216E-01 - C 1 Y, SHELL 3, AO 8 0.7216E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6909E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6435E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2244E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1661E-01 - C 1 X, SHELL 4, AO 11 0.1661E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1498E-01 - C 6 Y, SHELL 34, AO 127 0.1421E-01 - C 6 X, SHELL 34, AO 126 0.1369E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - C 2 Y, SHELL 10, AO 35 0.1123E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9693E-02 - C 3 X, SHELL 16, AO 57 0.9438E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8330E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 7 S, SHELL 39, AO 141 0.8247E-02 - H 15 S, SHELL 73, AO 206 0.7658E-02 - H 17 S, SHELL 81, AO 218 0.6769E-02 - H 13 S, SHELL 65, AO 194 0.6769E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5853E-02 - H 8 S, SHELL 43, AO 147 0.5853E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2310E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2159E-02 - C 5 S, SHELL 28, AO 102 0.2159E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1767E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9915E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 4 Z, SHELL 23, AO 86 0.9158E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4319E-04 - C 4 S, SHELL 23, AO 83 0.4319E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4092E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350346155 70099 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.17 , TOTAL = 6378.6 SECONDS ( 106.3 MIN) WALL CLOCK TIME: STEP = 10.37 , TOTAL = 12974.3 SECONDS ( 216.2 MIN) CPU UTILIZATION: STEP = 98.07%, TOTAL = 49.16% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305057630 -273.305057630 0.003387338 0.000162336 0.000000000 1.000000000 2 1 0 -273.305059363 -0.000001733 0.000855060 0.000037558 0.000000000 1.000000000 3 2 0 -273.305059524 -0.000000161 0.000255575 0.000013365 0.000000000 1.000000000 4 3 0 -273.305059538 -0.000000014 0.000107497 0.000002641 0.000000000 1.000000000 5 4 0 -273.305059539 -0.000000001 0.000013000 0.000000778 0.000000000 1.000000000 6 5 0 -273.305059539 0.000000000 0.000006670 0.000000291 0.000000000 1.000000000 7 6 0 -273.305059539 0.000000000 0.000001695 0.000000044 0.000000000 1.000000000 8 7 0 -273.305059539 0.000000000 0.000000258 0.000000016 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.35 SECONDS ( 1.92 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050595390 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.44 , TOTAL = 6394.1 SECONDS ( 106.6 MIN) WALL CLOCK TIME: STEP = 15.68 , TOTAL = 12989.9 SECONDS ( 216.5 MIN) CPU UTILIZATION: STEP = 98.51%, TOTAL = 49.22% Smallest alpha-alpha delta epsilon is: 0.48906097 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050595390 E(1)= 0.0 E(2)= -1.0718693080 E(MP2)= -274.3769288470 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.63 , TOTAL = 6422.7 SECONDS ( 107.0 MIN) WALL CLOCK TIME: STEP = 27.74 , TOTAL = 13017.7 SECONDS ( 217.0 MIN) CPU UTILIZATION: STEP = 103.18%, TOTAL = 49.34% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.31 , TOTAL = 6444.0 SECONDS ( 107.4 MIN) WALL CLOCK TIME: STEP = 18.87 , TOTAL = 13036.6 SECONDS ( 217.3 MIN) CPU UTILIZATION: STEP = 112.90%, TOTAL = 49.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6444.2 SECONDS ( 107.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 13036.7 SECONDS ( 217.3 MIN) CPU UTILIZATION: STEP = 97.83%, TOTAL = 49.43% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.48 , TOTAL = 6465.6 SECONDS ( 107.8 MIN) WALL CLOCK TIME: STEP = 21.16 , TOTAL = 13057.9 SECONDS ( 217.6 MIN) CPU UTILIZATION: STEP = 101.50%, TOTAL = 49.52% $VIB IVIB= 1 IATOM= 17 ICOORD= 3 E= -274.3769288470 -2.553170018E-04 1.457157233E-05-1.474268647E-04 5.536757114E-05 3.246289297E-05 6.128386441E-05-9.499792977E-05 4.111678953E-06-5.526184334E-05 5.584270564E-05 -2.801002713E-05 6.896256425E-05-2.544931835E-04-2.334588777E-05-1.363385651E-04 -7.614881484E-04 1.009308223E-05-8.441364434E-04 5.855954078E-05 1.951814213E-05 1.844847782E-05-1.137515988E-05-6.577311057E-05 1.239965270E-05 8.979949179E-06 -2.987469141E-05-2.165622229E-05-5.359578122E-05 1.287538387E-05-3.907235432E-06 1.106783313E-05-4.470504429E-06 1.228908017E-05 1.691426906E-04-8.595878183E-06 4.069752837E-05 1.032952525E-05 3.225992784E-05-2.476237479E-05-4.886418401E-05 -1.079442611E-05-2.206131754E-06 5.998459446E-05-2.019516549E-05 1.532818924E-05 -1.228405908E-05 6.376707005E-05 1.307769952E-05 9.862214220E-04 7.701979383E-07 9.835075923E-04 1.693392176E-04-2.031470261E-06 4.626202524E-05-3.146822499E-05 3.552136746E-06-9.044769416E-06-3.057368720E-05 3.620353856E-07-1.970545057E-05 -3.037769023E-05-1.252958473E-06-7.810772512E-06 4.668454626E-02-1.704209636E-04 9.097508457E-03 ATOM 18 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.617292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6465.7 SECONDS ( 107.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 13057.9 SECONDS ( 217.6 MIN) CPU UTILIZATION: STEP = 86.23%, TOTAL = 49.52% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98630E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6136 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5539 - C 6 XY, SHELL 36, AO 136 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4223 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4091 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3650 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3107 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3083 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3002 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2615 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2134 - C 6 XZ, SHELL 36, AO 137 0.2052 - C 12 S, SHELL 57, AO 169 0.2051 - H 18 Z, SHELL 86, AO 227 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1693 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1280 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9453E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7702E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7214E-01 - C 1 Y, SHELL 3, AO 8 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6838E-01 - C 6 Z, SHELL 33, AO 124 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6354E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2293E-01 - H 18 S, SHELL 84, AO 223 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 16 S, SHELL 76, AO 211 0.2201E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1661E-01 - C 1 X, SHELL 4, AO 11 0.1661E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1416E-01 - C 6 X, SHELL 34, AO 126 0.1356E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1311E-01 - C 1 Y, SHELL 4, AO 12 0.1311E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9698E-02 - C 3 X, SHELL 16, AO 57 0.9432E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8311E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.7632E-02 - H 17 S, SHELL 81, AO 218 0.6769E-02 - H 13 S, SHELL 65, AO 194 0.6769E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5243E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1232E-02 - C 1 Y, SHELL 5, AO 16 0.1232E-02 - C 5 Y, SHELL 29, AO 108 0.1200E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4320E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4107E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350382673 70106 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.12 , TOTAL = 6475.8 SECONDS ( 107.9 MIN) WALL CLOCK TIME: STEP = 10.28 , TOTAL = 13068.2 SECONDS ( 217.8 MIN) CPU UTILIZATION: STEP = 98.50%, TOTAL = 49.55% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305111679 -273.305111679 0.002807668 0.000213889 0.000000000 1.000000000 2 1 0 -273.305114422 -0.000002743 0.000764159 0.000039471 0.000000000 1.000000000 3 2 0 -273.305114677 -0.000000255 0.000136910 0.000018358 0.000000000 1.000000000 4 3 0 -273.305114698 -0.000000021 0.000128679 0.000003327 0.000000000 1.000000000 5 4 0 -273.305114699 -0.000000001 0.000022719 0.000000770 0.000000000 1.000000000 6 5 0 -273.305114699 0.000000000 0.000003606 0.000000257 0.000000000 1.000000000 7 6 0 -273.305114699 0.000000000 0.000003011 0.000000068 0.000000000 1.000000000 8 7 0 -273.305114699 0.000000000 0.000000435 0.000000030 0.000000000 1.000000000 9 8 0 -273.305114699 0.000000000 0.000000136 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.69 SECONDS ( 1.97 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051146990 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.78 , TOTAL = 6493.6 SECONDS ( 108.2 MIN) WALL CLOCK TIME: STEP = 18.95 , TOTAL = 13087.1 SECONDS ( 218.1 MIN) CPU UTILIZATION: STEP = 93.87%, TOTAL = 49.62% Smallest alpha-alpha delta epsilon is: 0.48903422 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051146990 E(1)= 0.0 E(2)= -1.0718112693 E(MP2)= -274.3769259682 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.81 , TOTAL = 6522.4 SECONDS ( 108.7 MIN) WALL CLOCK TIME: STEP = 27.83 , TOTAL = 13115.0 SECONDS ( 218.6 MIN) CPU UTILIZATION: STEP = 103.54%, TOTAL = 49.73% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.03 , TOTAL = 6543.4 SECONDS ( 109.1 MIN) WALL CLOCK TIME: STEP = 19.29 , TOTAL = 13134.2 SECONDS ( 218.9 MIN) CPU UTILIZATION: STEP = 109.01%, TOTAL = 49.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6543.6 SECONDS ( 109.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 13134.4 SECONDS ( 218.9 MIN) CPU UTILIZATION: STEP = 98.13%, TOTAL = 49.82% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.37 , TOTAL = 6564.9 SECONDS ( 109.4 MIN) WALL CLOCK TIME: STEP = 21.12 , TOTAL = 13155.5 SECONDS ( 219.3 MIN) CPU UTILIZATION: STEP = 101.20%, TOTAL = 49.90% $VIB IVIB= 1 IATOM= 18 ICOORD= 1 E= -274.3769259682 -4.704629670E-05 9.398138848E-06-1.289939929E-04 7.033410333E-05 3.025856042E-05 5.178923538E-05-9.891030421E-05-8.938552643E-07-4.868024488E-05 7.558928051E-05 -2.118679983E-05 5.834280129E-05-5.296857950E-05-1.800456984E-05-1.167074586E-04 -1.506179823E-03 1.031325303E-05 1.355603297E-03 5.109015377E-05 2.115894316E-05 1.527792324E-05-1.294247774E-06-2.756630719E-05 2.750029999E-05 7.812003187E-06 -2.890979625E-05-2.290909007E-05-5.346861029E-05 1.084788966E-05-6.278353744E-06 1.037921709E-05-4.703022005E-06 1.263773934E-05 1.708704878E-04-8.499510528E-06 3.867570930E-05 9.069274989E-06 3.122567698E-05-2.615129964E-05-4.865832133E-05 -8.655268169E-06-4.685075268E-06 5.254764976E-05-2.179440612E-05 1.197075286E-05 -2.210108149E-06 2.569320454E-05 2.833558413E-05-2.149555730E-04 6.341852800E-07 2.825501078E-04 1.673690636E-03-1.968012052E-06-1.492493555E-03-3.196110844E-05 3.374451275E-06-8.952397828E-06-3.287859502E-05 3.624781790E-07-1.916178285E-05 -3.085123995E-05-1.085233476E-06-7.670198884E-06 4.725207042E-02-1.713212565E-04 1.242844340E-02 ATOM 18 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 0.009769 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6565.0 SECONDS ( 109.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 13155.5 SECONDS ( 219.3 MIN) CPU UTILIZATION: STEP = 89.71%, TOTAL = 49.90% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98593E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - H 15 X, SHELL 74, AO 207 0.5542 - C 6 XY, SHELL 36, AO 136 0.5540 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 15 Z, SHELL 74, AO 209 0.3067 - H 7 Z, SHELL 40, AO 144 0.3063 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 16 S, SHELL 76, AO 211 0.2199E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1662E-01 - C 5 X, SHELL 28, AO 103 0.1657E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6614E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1954E-02 - C 5 X, SHELL 29, AO 107 0.1951E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1232E-02 - C 5 Y, SHELL 29, AO 108 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9160E-03 - C 4 Z, SHELL 23, AO 86 0.9154E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350468510 70123 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.95 , TOTAL = 6574.9 SECONDS ( 109.6 MIN) WALL CLOCK TIME: STEP = 10.16 , TOTAL = 13165.7 SECONDS ( 219.4 MIN) CPU UTILIZATION: STEP = 97.94%, TOTAL = 49.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305075461 -273.305075461 0.001319337 0.000093915 0.000000000 1.000000000 2 1 0 -273.305076629 -0.000001168 0.000326605 0.000033896 0.000000000 1.000000000 3 2 0 -273.305076739 -0.000000110 0.000056376 0.000006894 0.000000000 1.000000000 4 3 0 -273.305076743 -0.000000003 0.000019473 0.000001866 0.000000000 1.000000000 5 4 0 -273.305076743 0.000000000 0.000003137 0.000000414 0.000000000 1.000000000 6 5 0 -273.305076743 0.000000000 0.000002177 0.000000218 0.000000000 1.000000000 7 6 0 -273.305076743 0.000000000 0.000000446 0.000000047 0.000000000 1.000000000 8 7 0 -273.305076743 0.000000000 0.000000104 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.19 SECONDS ( 1.90 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050767430 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.27 , TOTAL = 6590.2 SECONDS ( 109.8 MIN) WALL CLOCK TIME: STEP = 16.39 , TOTAL = 13182.1 SECONDS ( 219.7 MIN) CPU UTILIZATION: STEP = 93.21%, TOTAL = 49.99% Smallest alpha-alpha delta epsilon is: 0.48904221 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050767430 E(1)= 0.0 E(2)= -1.0718545736 E(MP2)= -274.3769313166 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.74 , TOTAL = 6618.9 SECONDS ( 110.3 MIN) WALL CLOCK TIME: STEP = 27.81 , TOTAL = 13209.9 SECONDS ( 220.2 MIN) CPU UTILIZATION: STEP = 103.33%, TOTAL = 50.11% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.43 , TOTAL = 6640.4 SECONDS ( 110.7 MIN) WALL CLOCK TIME: STEP = 18.57 , TOTAL = 13228.5 SECONDS ( 220.5 MIN) CPU UTILIZATION: STEP = 115.44%, TOTAL = 50.20% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 6640.5 SECONDS ( 110.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 13228.6 SECONDS ( 220.5 MIN) CPU UTILIZATION: STEP = 108.95%, TOTAL = 50.20% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.40 , TOTAL = 6661.9 SECONDS ( 111.0 MIN) WALL CLOCK TIME: STEP = 21.15 , TOTAL = 13249.8 SECONDS ( 220.8 MIN) CPU UTILIZATION: STEP = 101.19%, TOTAL = 50.28% $VIB IVIB= 1 IATOM= 18 ICOORD= 2 E= -274.3769313166 1.182294382E-04 2.426952991E-05-2.908509617E-04 4.461324500E-05-2.888366858E-05 2.777306467E-05-9.627029954E-05-4.206906077E-06-4.986458842E-05 8.976457640E-05 -7.448846529E-05 8.843159957E-05-2.819147191E-04-2.751616359E-05 1.658063065E-04 1.374502642E-04-4.534740939E-04 2.167937833E-05 5.840879211E-05 2.412767693E-05 2.005173744E-05-9.232106049E-06-2.200590940E-05 3.288884498E-05 7.306918638E-07 -2.901408554E-05-1.625194177E-05-4.601776137E-05 1.276704111E-05-2.483950585E-05 1.090391515E-05-2.186699208E-06 1.295291414E-05 1.706742361E-04-7.279637088E-06 3.819998237E-05 5.854237937E-06 2.970458076E-05-2.634747145E-05-6.244003796E-05 -1.008484329E-05 1.253988213E-05 4.954285809E-05-8.204222027E-06 1.548482210E-06 -5.242096398E-06 4.064632579E-05 2.161519549E-05-2.278691494E-05-8.453352455E-06 4.854157750E-05-6.673919542E-05 5.413422908E-04-4.769697022E-05-3.295117572E-05 3.922952790E-06-9.956685716E-06-3.250439524E-05-8.499494013E-08-1.926174835E-05 -3.007355365E-05-8.973563942E-07-6.959091161E-06 4.796087296E-02 1.698464657E-04 8.818452608E-03 ATOM 18 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.955341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6661.9 SECONDS ( 111.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 13249.8 SECONDS ( 220.8 MIN) CPU UTILIZATION: STEP = 86.79%, TOTAL = 50.28% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98716E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6193 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5554 - C 6 XY, SHELL 36, AO 136 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5186 - C 1 XY, SHELL 6, AO 21 0.5186 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4224 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4093 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3653 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3123 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3083 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2680 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2169 - C 6 XZ, SHELL 36, AO 137 0.2167 - H 11 X, SHELL 56, AO 166 0.2110 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1291 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1067 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9461E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7731E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6968E-01 - C 6 Z, SHELL 33, AO 124 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6432E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2357E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2222E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1498E-01 - C 6 Y, SHELL 34, AO 127 0.1419E-01 - C 6 X, SHELL 34, AO 126 0.1361E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1311E-01 - C 1 Y, SHELL 4, AO 12 0.1311E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9702E-02 - C 3 X, SHELL 16, AO 57 0.9434E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8406E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.7628E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5224E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2308E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1200E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9910E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 4 Z, SHELL 23, AO 86 0.9158E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6920E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4323E-04 - C 4 S, SHELL 23, AO 83 0.4323E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4102E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350343856 70099 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.12 , TOTAL = 6672.1 SECONDS ( 111.2 MIN) WALL CLOCK TIME: STEP = 10.22 , TOTAL = 13260.0 SECONDS ( 221.0 MIN) CPU UTILIZATION: STEP = 99.08%, TOTAL = 50.32% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305020467 -273.305020467 0.002404750 0.000269337 0.000000000 1.000000000 2 1 0 -273.305023774 -0.000003307 0.000891960 0.000046872 0.000000000 1.000000000 3 2 0 -273.305024086 -0.000000312 0.000208188 0.000025829 0.000000000 1.000000000 4 3 0 -273.305024115 -0.000000029 0.000140678 0.000004027 0.000000000 1.000000000 5 4 0 -273.305024117 -0.000000002 0.000017843 0.000000961 0.000000000 1.000000000 6 5 0 -273.305024117 0.000000000 0.000004897 0.000000364 0.000000000 1.000000000 7 6 0 -273.305024117 0.000000000 0.000001982 0.000000059 0.000000000 1.000000000 8 7 0 -273.305024117 0.000000000 0.000000216 0.000000027 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.88 SECONDS ( 1.86 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050241168 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.96 , TOTAL = 6687.0 SECONDS ( 111.5 MIN) WALL CLOCK TIME: STEP = 15.32 , TOTAL = 13275.3 SECONDS ( 221.3 MIN) CPU UTILIZATION: STEP = 97.62%, TOTAL = 50.37% Smallest alpha-alpha delta epsilon is: 0.48909198 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050241168 E(1)= 0.0 E(2)= -1.0718996795 E(MP2)= -274.3769237963 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.69 , TOTAL = 6715.7 SECONDS ( 111.9 MIN) WALL CLOCK TIME: STEP = 28.03 , TOTAL = 13303.4 SECONDS ( 221.7 MIN) CPU UTILIZATION: STEP = 102.35%, TOTAL = 50.48% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.34 , TOTAL = 6739.1 SECONDS ( 112.3 MIN) WALL CLOCK TIME: STEP = 21.89 , TOTAL = 13325.3 SECONDS ( 222.1 MIN) CPU UTILIZATION: STEP = 106.64%, TOTAL = 50.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6739.2 SECONDS ( 112.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 13325.4 SECONDS ( 222.1 MIN) CPU UTILIZATION: STEP = 97.81%, TOTAL = 50.57% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.78 , TOTAL = 6761.0 SECONDS ( 112.7 MIN) WALL CLOCK TIME: STEP = 21.90 , TOTAL = 13347.3 SECONDS ( 222.5 MIN) CPU UTILIZATION: STEP = 99.45%, TOTAL = 50.65% $VIB IVIB= 1 IATOM= 18 ICOORD= 3 E= -274.3769237963 3.852053860E-05 2.496686793E-05-2.004434475E-04 4.694384622E-05-1.528489943E-05 4.479284159E-05-9.743097468E-05 5.198651886E-06-4.396149787E-05 5.465759484E-05 2.311199382E-05 4.992283866E-05 3.583226236E-05-3.521264819E-05-1.931943556E-04 1.413168845E-03 7.840636906E-06-1.928254848E-03 5.228481273E-05 1.676074697E-05 1.972408783E-05-9.850799286E-06-2.593236720E-05 2.857761403E-05 3.702909124E-06 -2.799370194E-05-1.870615770E-05-4.805468150E-05 1.374056678E-05-1.595374639E-05 1.093042187E-05-4.785200910E-06 1.222172583E-05 1.716648888E-04-9.005184272E-06 3.791493313E-05 5.024992533E-06 3.042842217E-05-2.191426440E-05-4.332553449E-05 -1.160568098E-05-1.439991950E-05 5.375611857E-05-1.732218871E-05 1.654974879E-05 -1.064955905E-05 2.382675467E-05 2.924908040E-05-1.153697308E-04 7.212253807E-07 1.457504680E-04-1.465338560E-03-2.171330172E-06 2.088053015E-03-3.226149011E-05 3.832608188E-06-8.989220876E-06-3.302993305E-05 3.901161009E-07-1.919728916E-05 -3.117596728E-05-1.505388812E-06-7.741605558E-06 5.042762735E-02-1.707900990E-04 5.614834686E-03 ATOM 19 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.684704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6761.0 SECONDS ( 112.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 13347.3 SECONDS ( 222.5 MIN) CPU UTILIZATION: STEP = 82.01%, TOTAL = 50.65% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98402E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6287 - H 19 X, SHELL 90, AO 231 0.6280 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5776 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5555 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4182 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4107 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3186 - H 19 S, SHELL 87, AO 228 0.3128 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2914 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 21 Z, SHELL 98, AO 245 0.2892 - H 19 Z, SHELL 90, AO 233 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2418 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2012 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2003 - H 19 Y, SHELL 90, AO 232 0.1971 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1105 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9026E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7701E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7527E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7020E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6522E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6159E-01 - C 12 Y, SHELL 59, AO 176 0.3100E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2817E-01 - H 19 S, SHELL 88, AO 229 0.2675E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2160E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1032E-01 - H 21 S, SHELL 97, AO 242 0.1029E-01 - H 19 S, SHELL 89, AO 230 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9433E-02 - C 3 Z, SHELL 16, AO 59 0.8637E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8244E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5879E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9154E-03 - C 2 Z, SHELL 11, AO 40 0.9147E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6916E-03 - C 3 Z, SHELL 17, AO 63 0.5949E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4319E-04 - C 4 S, SHELL 23, AO 83 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3108E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350380956 70106 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.09 , TOTAL = 6771.1 SECONDS ( 112.9 MIN) WALL CLOCK TIME: STEP = 10.26 , TOTAL = 13357.6 SECONDS ( 222.6 MIN) CPU UTILIZATION: STEP = 98.39%, TOTAL = 50.69% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305073178 -273.305073178 0.001236340 0.000096661 0.000000000 1.000000000 2 1 0 -273.305074371 -0.000001193 0.000237252 0.000029121 0.000000000 1.000000000 3 2 0 -273.305074484 -0.000000113 0.000092894 0.000004404 0.000000000 1.000000000 4 3 0 -273.305074487 -0.000000003 0.000039004 0.000002067 0.000000000 1.000000000 5 4 0 -273.305074488 0.000000000 0.000006997 0.000000313 0.000000000 1.000000000 6 5 0 -273.305074488 0.000000000 0.000002847 0.000000084 0.000000000 1.000000000 7 6 0 -273.305074488 0.000000000 0.000000294 0.000000031 0.000000000 1.000000000 8 7 0 -273.305074488 0.000000000 0.000000199 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.01 SECONDS ( 1.88 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050744879 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.10 , TOTAL = 6786.2 SECONDS ( 113.1 MIN) WALL CLOCK TIME: STEP = 15.52 , TOTAL = 13373.1 SECONDS ( 222.9 MIN) CPU UTILIZATION: STEP = 97.33%, TOTAL = 50.75% Smallest alpha-alpha delta epsilon is: 0.48904399 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050744879 E(1)= 0.0 E(2)= -1.0718572557 E(MP2)= -274.3769317436 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.88 , TOTAL = 6815.1 SECONDS ( 113.6 MIN) WALL CLOCK TIME: STEP = 28.27 , TOTAL = 13401.4 SECONDS ( 223.4 MIN) CPU UTILIZATION: STEP = 102.15%, TOTAL = 50.85% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.00 , TOTAL = 6836.1 SECONDS ( 113.9 MIN) WALL CLOCK TIME: STEP = 20.28 , TOTAL = 13421.7 SECONDS ( 223.7 MIN) CPU UTILIZATION: STEP = 103.55%, TOTAL = 50.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 6836.2 SECONDS ( 113.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 13421.8 SECONDS ( 223.7 MIN) CPU UTILIZATION: STEP = 107.59%, TOTAL = 50.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.56 , TOTAL = 6857.8 SECONDS ( 114.3 MIN) WALL CLOCK TIME: STEP = 21.68 , TOTAL = 13443.5 SECONDS ( 224.1 MIN) CPU UTILIZATION: STEP = 99.42%, TOTAL = 51.01% $VIB IVIB= 1 IATOM= 19 ICOORD= 1 E= -274.3769317436 -8.872550609E-05 1.951984411E-05-6.689245660E-05 9.088506058E-06 1.485153004E-05 2.986919075E-05-1.174746160E-04 2.512953976E-04-2.327237767E-04 8.111238124E-05 -7.710655430E-06 7.010903115E-05-8.268598228E-05-2.959190705E-05-5.941928759E-05 1.344864131E-04 8.693134999E-06 2.601079256E-05 5.652480049E-05 1.589201387E-05 1.218717060E-05-1.589213297E-06-3.200602120E-05 2.663348416E-05-2.199710189E-07 -1.374707163E-05-3.348323328E-05-5.685131232E-05 9.341498291E-06-4.759998167E-06 2.089842900E-05-1.927891501E-06 2.098150220E-05-2.940244908E-04 7.461967742E-05 -1.154317138E-05 4.743290662E-06 3.118268800E-05-1.798058560E-05-5.031322327E-05 -1.769366285E-05-4.956326124E-06 5.549979042E-05-1.651780665E-05 9.100464249E-06 -7.917140935E-06 3.006573166E-05 2.809678269E-05-2.257812318E-05 1.844669842E-06 4.915323129E-05-6.316724473E-05-2.907387502E-06-5.156870055E-05 4.848468857E-04 -9.987658721E-05 8.557006466E-05-1.782317257E-05-2.252690602E-04 1.244923040E-04 -4.383050080E-05-1.005813439E-05 1.123518292E-06 4.900142933E-02-3.378671424E-04 8.631805771E-03 ATOM 19 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.685772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 6857.8 SECONDS ( 114.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 13443.5 SECONDS ( 224.1 MIN) CPU UTILIZATION: STEP = 120.64%, TOTAL = 51.01% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98741E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6315 - H 19 X, SHELL 90, AO 231 0.6281 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5557 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4186 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4107 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3197 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2943 - H 19 Z, SHELL 90, AO 233 0.2913 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2033 - H 19 Y, SHELL 90, AO 232 0.2030 - C 12 YZ, SHELL 62, AO 191 0.2008 - H 21 Y, SHELL 98, AO 244 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1467 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1166 - C 12 XX, SHELL 62, AO 186 0.1108 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9046E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7871E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7019E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6581E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6219E-01 - C 12 Y, SHELL 59, AO 176 0.3091E-01 - C 12 Y, SHELL 60, AO 180 0.2864E-01 - H 19 S, SHELL 88, AO 229 0.2820E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - C 12 Y, SHELL 61, AO 184 0.2148E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1040E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9443E-02 - C 3 Z, SHELL 16, AO 59 0.8629E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4856E-02 - C 12 Z, SHELL 61, AO 185 0.3689E-02 - C 12 S, SHELL 60, AO 178 0.2851E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6925E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1334E-03 - C 12 S, SHELL 61, AO 182 0.4324E-04 - C 4 S, SHELL 23, AO 83 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3113E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350362219 70102 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.08 , TOTAL = 6867.9 SECONDS ( 114.5 MIN) WALL CLOCK TIME: STEP = 10.36 , TOTAL = 13453.9 SECONDS ( 224.2 MIN) CPU UTILIZATION: STEP = 97.29%, TOTAL = 51.05% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305011982 -273.305011982 0.000947743 0.000341197 0.000000000 1.000000000 2 1 0 -273.305015525 -0.000003543 0.000259322 0.000063596 0.000000000 1.000000000 3 2 0 -273.305015847 -0.000000321 0.000088267 0.000030489 0.000000000 1.000000000 4 3 0 -273.305015872 -0.000000026 0.000050511 0.000004571 0.000000000 1.000000000 5 4 0 -273.305015874 -0.000000002 0.000007719 0.000001092 0.000000000 1.000000000 6 5 0 -273.305015874 0.000000000 0.000003190 0.000000218 0.000000000 1.000000000 7 6 0 -273.305015874 0.000000000 0.000001221 0.000000046 0.000000000 1.000000000 8 7 0 -273.305015874 0.000000000 0.000000203 0.000000016 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.41 SECONDS ( 1.93 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050158741 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.51 , TOTAL = 6883.4 SECONDS ( 114.7 MIN) WALL CLOCK TIME: STEP = 16.60 , TOTAL = 13470.5 SECONDS ( 224.5 MIN) CPU UTILIZATION: STEP = 93.44%, TOTAL = 51.10% Smallest alpha-alpha delta epsilon is: 0.48907662 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050158741 E(1)= 0.0 E(2)= -1.0719060458 E(MP2)= -274.3769219198 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.05 , TOTAL = 6912.5 SECONDS ( 115.2 MIN) WALL CLOCK TIME: STEP = 28.37 , TOTAL = 13498.8 SECONDS ( 225.0 MIN) CPU UTILIZATION: STEP = 102.39%, TOTAL = 51.21% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.65 , TOTAL = 6933.1 SECONDS ( 115.6 MIN) WALL CLOCK TIME: STEP = 19.86 , TOTAL = 13518.7 SECONDS ( 225.3 MIN) CPU UTILIZATION: STEP = 103.98%, TOTAL = 51.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 6933.3 SECONDS ( 115.6 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 13518.9 SECONDS ( 225.3 MIN) CPU UTILIZATION: STEP = 103.68%, TOTAL = 51.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.82 , TOTAL = 6955.1 SECONDS ( 115.9 MIN) WALL CLOCK TIME: STEP = 22.18 , TOTAL = 13541.0 SECONDS ( 225.7 MIN) CPU UTILIZATION: STEP = 98.42%, TOTAL = 51.36% $VIB IVIB= 1 IATOM= 19 ICOORD= 2 E= -274.3769219198 -7.920026419E-05 2.608086133E-05-7.608348597E-05 7.266795914E-05 3.182489297E-05 5.377677749E-05-1.065351568E-04-5.974085328E-06-6.074765764E-05 6.472928508E-05 -1.340305889E-05 5.357342935E-05-8.287429706E-05-2.887197438E-05-5.476453623E-05 1.345036510E-04 8.745181843E-06 2.596285000E-05 5.299017644E-05 1.565634114E-05 1.240016153E-05-6.473076923E-06-3.270166663E-05 2.596297243E-05 2.438825498E-06 -2.730182759E-05-1.534986912E-05-5.788231368E-05 1.789115586E-05-7.907806161E-06 1.580626165E-05-4.737138492E-06 1.209572676E-05 2.631049410E-04-2.239600007E-03 1.282982708E-03 4.449800294E-06 3.257141340E-05-2.350743435E-05-5.221604320E-05 -7.073077249E-06-3.518237770E-06 5.489753322E-05-1.644055604E-05 9.331514481E-06 -6.975058497E-06 2.977923787E-05 2.889691951E-05-2.304761190E-05 1.204598451E-06 4.856098128E-05-6.344563880E-05-1.691290516E-06-5.107108391E-05-1.377218776E-04 2.406872506E-03-1.383094505E-03-2.699451310E-05 5.234580516E-06-3.736363190E-05 -2.222258230E-05-1.980660861E-04 1.598642074E-04 4.880990450E-02-2.334357418E-03 1.224180454E-02 ATOM 19 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.833264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 6955.1 SECONDS ( 115.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 13541.1 SECONDS ( 225.7 MIN) CPU UTILIZATION: STEP = 133.90%, TOTAL = 51.36% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98601E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6281 - H 21 X, SHELL 98, AO 243 0.6253 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5763 - H 20 Y, SHELL 94, AO 238 0.5662 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5531 - C 12 XY, SHELL 62, AO 189 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4233 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4185 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4105 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3179 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - H 20 Z, SHELL 94, AO 239 0.2892 - H 21 Z, SHELL 98, AO 245 0.2879 - H 19 Z, SHELL 90, AO 233 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - C 12 YZ, SHELL 62, AO 191 0.1976 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1464 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1100 - C 12 YY, SHELL 62, AO 187 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9013E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7701E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7009E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6518E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6099E-01 - C 12 Y, SHELL 59, AO 176 0.3070E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2785E-01 - H 19 S, SHELL 88, AO 229 0.2672E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2145E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1026E-01 - H 19 S, SHELL 89, AO 230 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9447E-02 - C 3 Z, SHELL 16, AO 59 0.8636E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.5880E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4857E-02 - C 12 Z, SHELL 61, AO 185 0.3678E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.9156E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6926E-03 - C 3 Z, SHELL 17, AO 63 0.5959E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 4 S, SHELL 23, AO 83 0.4319E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350402943 70110 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.05 , TOTAL = 6965.2 SECONDS ( 116.1 MIN) WALL CLOCK TIME: STEP = 10.53 , TOTAL = 13551.6 SECONDS ( 225.9 MIN) CPU UTILIZATION: STEP = 95.42%, TOTAL = 51.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305098352 -273.305098352 0.000877678 0.000245795 0.000000000 1.000000000 2 1 0 -273.305100783 -0.000002430 0.000314398 0.000037906 0.000000000 1.000000000 3 2 0 -273.305101002 -0.000000220 0.000106890 0.000020721 0.000000000 1.000000000 4 3 0 -273.305101019 -0.000000017 0.000047568 0.000003604 0.000000000 1.000000000 5 4 0 -273.305101020 -0.000000001 0.000010860 0.000000709 0.000000000 1.000000000 6 5 0 -273.305101020 0.000000000 0.000002262 0.000000193 0.000000000 1.000000000 7 6 0 -273.305101020 0.000000000 0.000000924 0.000000045 0.000000000 1.000000000 8 7 0 -273.305101020 0.000000000 0.000000244 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.52 SECONDS ( 1.82 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051010200 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.60 , TOTAL = 6979.8 SECONDS ( 116.3 MIN) WALL CLOCK TIME: STEP = 16.71 , TOTAL = 13568.3 SECONDS ( 226.1 MIN) CPU UTILIZATION: STEP = 87.40%, TOTAL = 51.44% Smallest alpha-alpha delta epsilon is: 0.48907595 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051010200 E(1)= 0.0 E(2)= -1.0718256764 E(MP2)= -274.3769266964 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.70 , TOTAL = 7008.5 SECONDS ( 116.8 MIN) WALL CLOCK TIME: STEP = 28.07 , TOTAL = 13596.4 SECONDS ( 226.6 MIN) CPU UTILIZATION: STEP = 102.27%, TOTAL = 51.55% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.03 , TOTAL = 7029.5 SECONDS ( 117.2 MIN) WALL CLOCK TIME: STEP = 20.83 , TOTAL = 13617.2 SECONDS ( 227.0 MIN) CPU UTILIZATION: STEP = 100.95%, TOTAL = 51.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7029.7 SECONDS ( 117.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 13617.4 SECONDS ( 227.0 MIN) CPU UTILIZATION: STEP = 97.29%, TOTAL = 51.62% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.78 , TOTAL = 7051.4 SECONDS ( 117.5 MIN) WALL CLOCK TIME: STEP = 21.90 , TOTAL = 13639.2 SECONDS ( 227.3 MIN) CPU UTILIZATION: STEP = 99.45%, TOTAL = 51.70% $VIB IVIB= 1 IATOM= 19 ICOORD= 3 E= -274.3769266964 -7.978701567E-05 2.339991288E-05-6.707496329E-05 2.927231972E-05 1.790188287E-05 4.953898450E-05-9.374881880E-05 1.361017139E-04-1.566419696E-04 7.549050384E-05 -8.567672675E-06 6.466136521E-05-8.107631408E-05-3.196688813E-05-5.996804219E-05 1.335198471E-04 1.011219956E-05 2.777221755E-05 5.204182564E-05 1.543061825E-05 1.126042292E-05-8.787039111E-06-3.352075624E-05 2.747085846E-05 1.473217735E-06 -1.788770337E-05-2.532215541E-05-5.575265101E-05 1.381201669E-05-5.667338088E-06 1.309819871E-05-8.459867198E-06 1.990277041E-05 1.117655352E-04 1.273580062E-03 -1.343057157E-03 5.337930351E-06 2.844098842E-05-1.903060660E-05-5.419836186E-05 -1.919658613E-05-5.802952756E-06 5.429317641E-05-1.702960684E-05 8.648251710E-06 -7.629025376E-06 3.139537581E-05 2.668839454E-05-2.300397305E-05-3.263541190E-08 4.859281301E-05-6.313995073E-05-2.895118356E-06-5.130314263E-05 6.669126107E-05 -1.407314717E-03 1.472132140E-03-5.393310305E-05 1.669823001E-04-1.352020187E-04 -2.192756365E-05-1.702855177E-04 1.124021284E-04 4.701457151E-02 1.948038727E-03 8.240269367E-03 ATOM 20 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.220319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7051.5 SECONDS ( 117.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 13639.3 SECONDS ( 227.3 MIN) CPU UTILIZATION: STEP = 88.79%, TOTAL = 51.70% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98617E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5742 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5534 - C 12 XY, SHELL 62, AO 189 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4180 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4111 - C 3 X, SHELL 14, AO 49 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4107 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3118 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2892 - H 19 Z, SHELL 90, AO 233 0.2891 - H 21 Z, SHELL 98, AO 245 0.2861 - H 20 Z, SHELL 94, AO 239 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2392 - C 12 XZ, SHELL 62, AO 190 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2005 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1944 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1459 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1162 - C 12 XX, SHELL 62, AO 186 0.1105 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9007E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7699E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7527E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.6941E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6471E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6161E-01 - C 12 Y, SHELL 59, AO 176 0.3092E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2630E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2137E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1034E-01 - H 19 S, SHELL 89, AO 230 0.1034E-01 - H 21 S, SHELL 97, AO 242 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9437E-02 - C 3 Z, SHELL 16, AO 59 0.8567E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5880E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4865E-02 - C 12 Z, SHELL 61, AO 185 0.3676E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4323E-04 - C 4 S, SHELL 23, AO 83 0.4323E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350398285 70109 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.06 , TOTAL = 7061.5 SECONDS ( 117.7 MIN) WALL CLOCK TIME: STEP = 10.28 , TOTAL = 13649.6 SECONDS ( 227.5 MIN) CPU UTILIZATION: STEP = 97.88%, TOTAL = 51.73% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305109958 -273.305109958 0.000557847 0.000399398 0.000000000 1.000000000 2 1 0 -273.305113457 -0.000003498 0.000262331 0.000056514 0.000000000 1.000000000 3 2 0 -273.305113763 -0.000000307 0.000087347 0.000035755 0.000000000 1.000000000 4 3 0 -273.305113791 -0.000000027 0.000068161 0.000004948 0.000000000 1.000000000 5 4 0 -273.305113793 -0.000000002 0.000015074 0.000001527 0.000000000 1.000000000 6 5 0 -273.305113793 0.000000000 0.000002260 0.000000346 0.000000000 1.000000000 7 6 0 -273.305113793 0.000000000 0.000001257 0.000000077 0.000000000 1.000000000 8 7 0 -273.305113793 0.000000000 0.000000530 0.000000035 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.44 SECONDS ( 1.93 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051137927 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.54 , TOTAL = 7077.1 SECONDS ( 118.0 MIN) WALL CLOCK TIME: STEP = 17.18 , TOTAL = 13666.7 SECONDS ( 227.8 MIN) CPU UTILIZATION: STEP = 90.43%, TOTAL = 51.78% Smallest alpha-alpha delta epsilon is: 0.48905116 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051137927 E(1)= 0.0 E(2)= -1.0718085748 E(MP2)= -274.3769223675 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.64 , TOTAL = 7105.7 SECONDS ( 118.4 MIN) WALL CLOCK TIME: STEP = 28.49 , TOTAL = 13695.2 SECONDS ( 228.3 MIN) CPU UTILIZATION: STEP = 100.54%, TOTAL = 51.88% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.20 , TOTAL = 7127.9 SECONDS ( 118.8 MIN) WALL CLOCK TIME: STEP = 21.63 , TOTAL = 13716.9 SECONDS ( 228.6 MIN) CPU UTILIZATION: STEP = 102.61%, TOTAL = 51.96% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7128.1 SECONDS ( 118.8 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 13717.0 SECONDS ( 228.6 MIN) CPU UTILIZATION: STEP = 96.51%, TOTAL = 51.97% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.45 , TOTAL = 7149.5 SECONDS ( 119.2 MIN) WALL CLOCK TIME: STEP = 21.08 , TOTAL = 13738.1 SECONDS ( 229.0 MIN) CPU UTILIZATION: STEP = 101.74%, TOTAL = 52.04% $VIB IVIB= 1 IATOM= 20 ICOORD= 1 E= -274.3769223675 -8.670394619E-05 2.190724766E-05-7.060832580E-05 7.140997247E-05 1.905950397E-05 6.598999383E-05-3.266081749E-04 5.484122632E-06 1.389246274E-04 7.318704691E-05 -1.368415171E-05 7.283657556E-05-8.656690311E-05-3.036412291E-05-6.282402382E-05 1.350195388E-04 7.840727235E-06 2.617745099E-05 5.811168038E-05 1.574257892E-05 1.278375821E-05 3.664963082E-06-3.114002019E-05 2.667200585E-05 5.089358511E-06 -2.839308789E-05-2.054739224E-05-5.682713306E-05 1.343480465E-05-7.626118324E-06 -3.605943934E-05-4.732835359E-06-2.734648534E-05-2.020409808E-03-9.013943585E-06 1.372806043E-03 6.243221213E-06 3.062969552E-05-2.391299257E-05-5.204245587E-05 -1.121480742E-05-5.913431541E-06 5.956645931E-05-1.633355262E-05 9.692736121E-06 2.814323115E-06 2.908720914E-05 2.725584028E-05-2.231850897E-05 7.446673316E-07 5.054665620E-05-6.363099636E-05-1.989191048E-06-5.180837858E-05-1.694755418E-05 9.253852415E-06-3.134958763E-05 2.368851081E-03 6.086493735E-07-1.471756192E-03 -1.584272456E-05-6.927345561E-06-2.999275861E-05 4.631721648E-02-1.722613620E-04 1.043898861E-02 ATOM 20 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 0.009911 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 7149.6 SECONDS ( 119.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 13738.1 SECONDS ( 229.0 MIN) CPU UTILIZATION: STEP = 133.41%, TOTAL = 52.04% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98594E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6281 - H 21 X, SHELL 98, AO 243 0.6279 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 10 X, SHELL 52, AO 160 0.5558 - H 14 X, SHELL 70, AO 201 0.5545 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3188 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3058 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2896 - H 21 Z, SHELL 98, AO 245 0.2890 - H 19 Z, SHELL 90, AO 233 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7526E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2821E-01 - H 21 S, SHELL 96, AO 241 0.2815E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2264E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 8 S, SHELL 42, AO 146 0.2199E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1501E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1497E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1034E-01 - H 21 S, SHELL 97, AO 242 0.1032E-01 - H 19 S, SHELL 89, AO 230 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 4 S, SHELL 23, AO 83 0.4318E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350508134 70131 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.11 , TOTAL = 7159.7 SECONDS ( 119.3 MIN) WALL CLOCK TIME: STEP = 10.21 , TOTAL = 13748.3 SECONDS ( 229.1 MIN) CPU UTILIZATION: STEP = 99.02%, TOTAL = 52.08% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305075733 -273.305075733 0.001317981 0.000133243 0.000000000 1.000000000 2 1 0 -273.305076969 -0.000001236 0.000412431 0.000042330 0.000000000 1.000000000 3 2 0 -273.305077088 -0.000000119 0.000055005 0.000007822 0.000000000 1.000000000 4 3 0 -273.305077090 -0.000000003 0.000023548 0.000001717 0.000000000 1.000000000 5 4 0 -273.305077091 0.000000000 0.000005760 0.000000465 0.000000000 1.000000000 6 5 0 -273.305077091 0.000000000 0.000001694 0.000000089 0.000000000 1.000000000 7 6 0 -273.305077091 0.000000000 0.000000541 0.000000015 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 12.81 SECONDS ( 1.83 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050770907 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 12.92 , TOTAL = 7172.6 SECONDS ( 119.5 MIN) WALL CLOCK TIME: STEP = 13.65 , TOTAL = 13762.0 SECONDS ( 229.4 MIN) CPU UTILIZATION: STEP = 94.61%, TOTAL = 52.12% Smallest alpha-alpha delta epsilon is: 0.48905691 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050770907 E(1)= 0.0 E(2)= -1.0718545448 E(MP2)= -274.3769316355 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.47 , TOTAL = 7201.1 SECONDS ( 120.0 MIN) WALL CLOCK TIME: STEP = 28.44 , TOTAL = 13790.4 SECONDS ( 229.8 MIN) CPU UTILIZATION: STEP = 100.10%, TOTAL = 52.22% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.98 , TOTAL = 7222.0 SECONDS ( 120.4 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 13810.6 SECONDS ( 230.2 MIN) CPU UTILIZATION: STEP = 103.99%, TOTAL = 52.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7222.2 SECONDS ( 120.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 13810.8 SECONDS ( 230.2 MIN) CPU UTILIZATION: STEP = 97.42%, TOTAL = 52.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 7243.8 SECONDS ( 120.7 MIN) WALL CLOCK TIME: STEP = 21.11 , TOTAL = 13831.9 SECONDS ( 230.5 MIN) CPU UTILIZATION: STEP = 102.35%, TOTAL = 52.37% $VIB IVIB= 1 IATOM= 20 ICOORD= 2 E= -274.3769316355 -7.699737450E-05 2.278669155E-05-6.422365804E-05 7.184257219E-05 2.651194320E-05 5.110435922E-05-9.879851702E-05-5.309774397E-06-4.996342778E-05 6.436182648E-05 -2.082230250E-05 6.592238978E-05-8.620832673E-05-2.829462027E-05-6.273727184E-05 1.341819970E-04 1.145024353E-05 2.631518558E-05 5.205034734E-05 1.511316316E-05 1.092898227E-05-7.024949199E-06-3.630278441E-05 3.683796115E-05 1.198633841E-06 -2.876677558E-05-1.926710102E-05-5.659403228E-05 1.223238765E-05-8.059146559E-06 1.087875323E-05 1.901953069E-06 1.292574482E-05 1.750652466E-04-4.845760664E-04 3.425864737E-05 5.351866180E-06 2.995057504E-05-2.327967858E-05-5.179625840E-05 -1.054176793E-05-4.175765052E-06 5.588748463E-05-1.724682101E-05 1.066294165E-05 -7.500422298E-06 2.646478717E-05 1.758273404E-05-2.286769294E-05-7.061947436E-07 4.858520588E-05-6.326164609E-05-2.455065349E-06-5.138036566E-05-2.576164331E-04 8.850813156E-06 1.573396413E-04-3.678577993E-05 4.756898161E-04-1.590073386E-05 1.946327047E-04 4.069799112E-06-1.734766436E-04 4.796065802E-02 1.328547666E-03 8.833860813E-03 ATOM 20 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.387076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7243.8 SECONDS ( 120.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 13831.9 SECONDS ( 230.5 MIN) CPU UTILIZATION: STEP = 87.57%, TOTAL = 52.37% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98595E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6286 - H 21 X, SHELL 98, AO 243 0.6286 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5798 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5562 - C 12 XY, SHELL 62, AO 189 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4238 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4181 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3135 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2927 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2895 - H 19 Z, SHELL 90, AO 233 0.2894 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2429 - C 12 XZ, SHELL 62, AO 190 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2006 - H 19 Y, SHELL 90, AO 232 0.2001 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1462 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1172 - C 12 XX, SHELL 62, AO 186 0.1171 - C 3 YY, SHELL 18, AO 65 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9040E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7701E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7527E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7102E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6540E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6170E-01 - C 12 Y, SHELL 59, AO 176 0.3091E-01 - C 12 Y, SHELL 60, AO 180 0.2820E-01 - H 19 S, SHELL 88, AO 229 0.2820E-01 - H 21 S, SHELL 96, AO 241 0.2706E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2137E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1032E-01 - H 19 S, SHELL 89, AO 230 0.1032E-01 - H 21 S, SHELL 97, AO 242 0.9697E-02 - C 3 X, SHELL 16, AO 57 0.9438E-02 - C 3 Z, SHELL 16, AO 59 0.8671E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5880E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4863E-02 - C 12 Z, SHELL 61, AO 185 0.3689E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9910E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6916E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4320E-04 - C 4 S, SHELL 23, AO 83 0.4320E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4098E-04 - C 6 S, SHELL 35, AO 129 0.3109E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350387233 70107 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.12 , TOTAL = 7253.9 SECONDS ( 120.9 MIN) WALL CLOCK TIME: STEP = 10.20 , TOTAL = 13842.1 SECONDS ( 230.7 MIN) CPU UTILIZATION: STEP = 99.28%, TOTAL = 52.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305016040 -273.305016040 0.000695118 0.000294977 0.000000000 1.000000000 2 1 0 -273.305018558 -0.000002519 0.000215065 0.000040133 0.000000000 1.000000000 3 2 0 -273.305018777 -0.000000219 0.000075865 0.000022906 0.000000000 1.000000000 4 3 0 -273.305018793 -0.000000016 0.000055735 0.000003517 0.000000000 1.000000000 5 4 0 -273.305018794 -0.000000001 0.000016567 0.000000769 0.000000000 1.000000000 6 5 0 -273.305018794 0.000000000 0.000003323 0.000000186 0.000000000 1.000000000 7 6 0 -273.305018794 0.000000000 0.000000811 0.000000045 0.000000000 1.000000000 8 7 0 -273.305018794 0.000000000 0.000000244 0.000000012 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.04 SECONDS ( 1.88 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050187942 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.13 , TOTAL = 7269.1 SECONDS ( 121.2 MIN) WALL CLOCK TIME: STEP = 15.68 , TOTAL = 13857.8 SECONDS ( 231.0 MIN) CPU UTILIZATION: STEP = 96.51%, TOTAL = 52.45% Smallest alpha-alpha delta epsilon is: 0.48907526 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050187942 E(1)= 0.0 E(2)= -1.0719072897 E(MP2)= -274.3769260838 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.70 , TOTAL = 7297.8 SECONDS ( 121.6 MIN) WALL CLOCK TIME: STEP = 28.59 , TOTAL = 13886.4 SECONDS ( 231.4 MIN) CPU UTILIZATION: STEP = 100.41%, TOTAL = 52.55% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 7319.4 SECONDS ( 122.0 MIN) WALL CLOCK TIME: STEP = 19.00 , TOTAL = 13905.4 SECONDS ( 231.8 MIN) CPU UTILIZATION: STEP = 113.69%, TOTAL = 52.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7319.5 SECONDS ( 122.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 13905.5 SECONDS ( 231.8 MIN) CPU UTILIZATION: STEP = 97.60%, TOTAL = 52.64% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.53 , TOTAL = 7341.0 SECONDS ( 122.4 MIN) WALL CLOCK TIME: STEP = 21.06 , TOTAL = 13926.6 SECONDS ( 232.1 MIN) CPU UTILIZATION: STEP = 102.23%, TOTAL = 52.71% $VIB IVIB= 1 IATOM= 20 ICOORD= 3 E= -274.3769260838 -7.503500177E-05 3.032570898E-05-7.787671844E-05 7.057017453E-05 2.758790623E-05 6.310336142E-05-2.433129537E-04 3.051513986E-06 7.782368082E-05 7.614171009E-05 -2.425459453E-05 7.261429483E-05-7.744009968E-05-3.389016525E-05-6.706239877E-05 1.316933305E-04 6.807877308E-06 2.435951823E-05 5.279043197E-05 1.540950926E-05 1.380897352E-05-1.402250408E-05-2.256182592E-05 1.268260109E-05 4.644360948E-06 -2.964009856E-05-1.893568990E-05-5.544106367E-05 1.325042088E-05-7.356879736E-06 -2.881826137E-05-4.747048996E-06 3.119285055E-06 1.473050480E-03-7.760387380E-06 -1.443457492E-03 6.013970975E-06 3.206340621E-05-2.205986394E-05-5.080623676E-05 -1.140108853E-05-5.892688098E-06 5.423520100E-05-1.601575462E-05 1.069539337E-05 -1.486013382E-05 2.056829030E-05 1.337276201E-05-2.371349259E-05 7.514245961E-07 4.809537627E-05-6.314317028E-05-2.066304960E-06-5.123998670E-05 1.114300812E-04 -1.522651622E-05-1.245065563E-04-1.446571071E-03 2.355315614E-07 1.601981593E-03 1.125942471E-04 1.751219633E-05-1.232685646E-04 5.088191099E-02-1.713707833E-04 8.417730614E-03 ATOM 21 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.684550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7341.1 SECONDS ( 122.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 13926.6 SECONDS ( 232.1 MIN) CPU UTILIZATION: STEP = 88.92%, TOTAL = 52.71% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98402E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6287 - H 21 X, SHELL 98, AO 243 0.6279 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5776 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5555 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4182 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4107 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3186 - H 21 S, SHELL 95, AO 240 0.3128 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2914 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2891 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2418 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2012 - C 12 YZ, SHELL 62, AO 191 0.2005 - H 19 Y, SHELL 90, AO 232 0.2003 - H 21 Y, SHELL 98, AO 244 0.1971 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1105 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9026E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7701E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7020E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6522E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6159E-01 - C 12 Y, SHELL 59, AO 176 0.3100E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2817E-01 - H 21 S, SHELL 96, AO 241 0.2675E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2160E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1032E-01 - H 19 S, SHELL 89, AO 230 0.1029E-01 - H 21 S, SHELL 97, AO 242 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9433E-02 - C 3 Z, SHELL 16, AO 59 0.8637E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8244E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5879E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1234E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9154E-03 - C 4 Z, SHELL 23, AO 86 0.9147E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6916E-03 - C 3 Z, SHELL 17, AO 63 0.5949E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4319E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3108E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350381092 70106 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.00 , TOTAL = 7351.1 SECONDS ( 122.5 MIN) WALL CLOCK TIME: STEP = 10.16 , TOTAL = 13936.8 SECONDS ( 232.3 MIN) CPU UTILIZATION: STEP = 98.40%, TOTAL = 52.75% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305073170 -273.305073170 0.001024577 0.000096805 0.000000000 1.000000000 2 1 0 -273.305074362 -0.000001192 0.000250225 0.000029159 0.000000000 1.000000000 3 2 0 -273.305074475 -0.000000113 0.000098504 0.000004393 0.000000000 1.000000000 4 3 0 -273.305074478 -0.000000003 0.000036828 0.000002051 0.000000000 1.000000000 5 4 0 -273.305074478 0.000000000 0.000006553 0.000000314 0.000000000 1.000000000 6 5 0 -273.305074478 0.000000000 0.000002665 0.000000084 0.000000000 1.000000000 7 6 0 -273.305074478 0.000000000 0.000000347 0.000000030 0.000000000 1.000000000 8 7 0 -273.305074478 0.000000000 0.000000182 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.82 SECONDS ( 1.98 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050744785 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.88 , TOTAL = 7367.0 SECONDS ( 122.8 MIN) WALL CLOCK TIME: STEP = 16.38 , TOTAL = 13953.1 SECONDS ( 232.6 MIN) CPU UTILIZATION: STEP = 96.96%, TOTAL = 52.80% Smallest alpha-alpha delta epsilon is: 0.48904422 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050744785 E(1)= 0.0 E(2)= -1.0718572540 E(MP2)= -274.3769317324 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.55 , TOTAL = 7395.5 SECONDS ( 123.3 MIN) WALL CLOCK TIME: STEP = 27.76 , TOTAL = 13980.9 SECONDS ( 233.0 MIN) CPU UTILIZATION: STEP = 102.84%, TOTAL = 52.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.12 , TOTAL = 7415.6 SECONDS ( 123.6 MIN) WALL CLOCK TIME: STEP = 19.43 , TOTAL = 14000.3 SECONDS ( 233.3 MIN) CPU UTILIZATION: STEP = 103.55%, TOTAL = 52.97% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7415.8 SECONDS ( 123.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 14000.5 SECONDS ( 233.3 MIN) CPU UTILIZATION: STEP = 97.36%, TOTAL = 52.97% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.45 , TOTAL = 7437.2 SECONDS ( 124.0 MIN) WALL CLOCK TIME: STEP = 21.03 , TOTAL = 14021.5 SECONDS ( 233.7 MIN) CPU UTILIZATION: STEP = 102.01%, TOTAL = 53.04% $VIB IVIB= 1 IATOM= 21 ICOORD= 1 E= -274.3769317324 -8.118790658E-05 2.385756672E-05-6.969511387E-05 7.746514898E-05 1.242146598E-05 6.409901337E-05-1.172949976E-04-2.430048900E-04-2.327194466E-04 1.230040683E-05 -8.634268704E-06 3.547594536E-05-9.043322372E-05-2.880116614E-05-5.676510337E-05 1.348187791E-04 7.506763248E-06 2.645163667E-05 5.406331416E-05 1.588904579E-05 1.222322107E-05-7.046077069E-06-3.208660947E-05 2.738091572E-05 3.442795230E-06 -2.880793425E-05-1.468737785E-05-5.505531716E-05 1.975856075E-05-6.618590478E-06 2.092393343E-05-7.526526179E-06 2.094196527E-05-2.938261931E-04-9.137985642E-05 -1.132014608E-05 1.021600816E-06 1.600899982E-05-3.679122999E-05-5.214515621E-05 -7.332965649E-06-3.084865301E-06 5.798551942E-05-1.654419011E-05 9.085250084E-06 -2.425658328E-06 2.991400877E-05 2.728667976E-05-2.257346514E-05-3.756819527E-07 4.918352944E-05-6.316826410E-05-1.140512714E-06-5.156799689E-05-4.488902121E-05 1.232376290E-05-6.897325636E-08-1.791405191E-05 2.260177376E-04 1.244959996E-04 4.859378339E-04 1.019366903E-04 8.669468847E-05 4.900532814E-02-6.682900717E-06 8.632692109E-03 ATOM 21 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.665314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7437.3 SECONDS ( 124.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 14021.5 SECONDS ( 233.7 MIN) CPU UTILIZATION: STEP = 89.13%, TOTAL = 53.04% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98443E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6279 - H 19 X, SHELL 90, AO 231 0.6244 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5580 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5534 - C 12 XY, SHELL 62, AO 189 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4180 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4105 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3188 - H 19 S, SHELL 87, AO 228 0.3177 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - H 20 Z, SHELL 94, AO 239 0.2892 - H 19 Z, SHELL 90, AO 233 0.2843 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2416 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2003 - H 19 Y, SHELL 90, AO 232 0.1997 - C 12 YZ, SHELL 62, AO 191 0.1978 - H 21 Y, SHELL 98, AO 244 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1458 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1164 - C 12 XX, SHELL 62, AO 186 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 12 YY, SHELL 62, AO 187 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9009E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7869E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7011E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6471E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6110E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2817E-01 - H 19 S, SHELL 88, AO 229 0.2773E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2156E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2132E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1026E-01 - H 21 S, SHELL 97, AO 242 0.9693E-02 - C 3 X, SHELL 16, AO 57 0.9426E-02 - C 3 Z, SHELL 16, AO 59 0.8656E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6611E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4865E-02 - C 12 Z, SHELL 61, AO 185 0.3678E-02 - C 12 S, SHELL 60, AO 178 0.2855E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6918E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1337E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4319E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3108E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350384128 70106 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.14 , TOTAL = 7447.4 SECONDS ( 124.1 MIN) WALL CLOCK TIME: STEP = 10.26 , TOTAL = 14031.8 SECONDS ( 233.9 MIN) CPU UTILIZATION: STEP = 98.83%, TOTAL = 53.08% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305115434 -273.305115434 0.000995271 0.000343275 0.000000000 1.000000000 2 1 0 -273.305119005 -0.000003571 0.000261307 0.000063460 0.000000000 1.000000000 3 2 0 -273.305119326 -0.000000321 0.000079454 0.000030765 0.000000000 1.000000000 4 3 0 -273.305119351 -0.000000026 0.000049757 0.000004402 0.000000000 1.000000000 5 4 0 -273.305119353 -0.000000002 0.000008657 0.000001080 0.000000000 1.000000000 6 5 0 -273.305119353 0.000000000 0.000003159 0.000000212 0.000000000 1.000000000 7 6 0 -273.305119353 0.000000000 0.000001258 0.000000045 0.000000000 1.000000000 8 7 0 -273.305119353 0.000000000 0.000000242 0.000000016 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.91 SECONDS ( 1.86 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051193531 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.99 , TOTAL = 7462.4 SECONDS ( 124.4 MIN) WALL CLOCK TIME: STEP = 15.80 , TOTAL = 14047.6 SECONDS ( 234.1 MIN) CPU UTILIZATION: STEP = 94.86%, TOTAL = 53.12% Smallest alpha-alpha delta epsilon is: 0.48903739 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051193531 E(1)= 0.0 E(2)= -1.0718024649 E(MP2)= -274.3769218180 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.58 , TOTAL = 7491.0 SECONDS ( 124.8 MIN) WALL CLOCK TIME: STEP = 28.10 , TOTAL = 14075.7 SECONDS ( 234.6 MIN) CPU UTILIZATION: STEP = 101.71%, TOTAL = 53.22% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.37 , TOTAL = 7511.3 SECONDS ( 125.2 MIN) WALL CLOCK TIME: STEP = 19.85 , TOTAL = 14095.6 SECONDS ( 234.9 MIN) CPU UTILIZATION: STEP = 102.62%, TOTAL = 53.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 7511.5 SECONDS ( 125.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 14095.7 SECONDS ( 234.9 MIN) CPU UTILIZATION: STEP = 108.94%, TOTAL = 53.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.50 , TOTAL = 7533.0 SECONDS ( 125.5 MIN) WALL CLOCK TIME: STEP = 21.17 , TOTAL = 14116.9 SECONDS ( 235.3 MIN) CPU UTILIZATION: STEP = 101.54%, TOTAL = 53.36% $VIB IVIB= 1 IATOM= 21 ICOORD= 2 E= -274.3769218180 -8.180715012E-05 2.161242000E-05-6.966650008E-05 6.909237523E-05 3.662419053E-05 6.128815086E-05-8.688954781E-05-4.798682805E-06-3.299886645E-05 6.185192219E-05 -1.503447805E-05 6.489869014E-05-8.250835172E-05-2.691572139E-05-5.713957472E-05 1.344674907E-04 7.910743526E-06 2.571684562E-05 5.306006472E-05 1.596221264E-05 1.218561191E-05-7.495795044E-06-3.291134181E-05 2.558016636E-05 2.103616095E-06 -2.615022872E-05-1.912259363E-05-5.628027032E-05 1.571357089E-05-8.809204978E-06 5.898502332E-06-4.650318452E-06 1.382497661E-05 7.400255406E-05-2.284091480E-03 -1.253021614E-03 4.164632930E-06 3.148345187E-05-2.717251977E-05-5.059785613E-05 -5.048022999E-06-4.488294341E-06 5.501809231E-05-1.666418513E-05 9.213882335E-06 -8.101372213E-06 3.005292946E-05 2.860193862E-05-2.267909346E-05 1.193635385E-06 4.857641848E-05-6.308659317E-05-1.690444718E-06-5.164399056E-05-4.081618040E-05 -1.954406242E-04-1.776339804E-04-3.818155351E-05 6.182873838E-06-2.442848562E-07 7.878451293E-05 2.446659501E-03 1.412054744E-03 4.710536898E-02-2.296609273E-03 5.463848549E-03 ATOM 21 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.833585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.08 , TOTAL = 7533.1 SECONDS ( 125.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 14117.0 SECONDS ( 235.3 MIN) CPU UTILIZATION: STEP = 56.48%, TOTAL = 53.36% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98601E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6281 - H 19 X, SHELL 90, AO 231 0.6253 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5763 - H 20 Y, SHELL 94, AO 238 0.5662 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5531 - C 12 XY, SHELL 62, AO 189 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4233 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4185 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4105 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3179 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - H 20 Z, SHELL 94, AO 239 0.2893 - H 19 Z, SHELL 90, AO 233 0.2878 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2006 - H 19 Y, SHELL 90, AO 232 0.2005 - C 12 YZ, SHELL 62, AO 191 0.1976 - H 21 Y, SHELL 98, AO 244 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1464 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1100 - C 12 YY, SHELL 62, AO 187 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9013E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7701E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7009E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6518E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6099E-01 - C 12 Y, SHELL 59, AO 176 0.3070E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2785E-01 - H 21 S, SHELL 96, AO 241 0.2672E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2145E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1026E-01 - H 21 S, SHELL 97, AO 242 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9447E-02 - C 3 Z, SHELL 16, AO 59 0.8636E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6614E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5880E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4857E-02 - C 12 Z, SHELL 61, AO 185 0.3678E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6926E-03 - C 3 Z, SHELL 17, AO 63 0.5959E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 2 S, SHELL 11, AO 37 0.4320E-04 - C 4 S, SHELL 23, AO 83 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350402845 70111 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.28 , TOTAL = 7543.4 SECONDS ( 125.7 MIN) WALL CLOCK TIME: STEP = 10.50 , TOTAL = 14127.5 SECONDS ( 235.5 MIN) CPU UTILIZATION: STEP = 97.87%, TOTAL = 53.39% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305098343 -273.305098343 0.000745907 0.000245666 0.000000000 1.000000000 2 1 0 -273.305100774 -0.000002431 0.000260949 0.000040338 0.000000000 1.000000000 3 2 0 -273.305100994 -0.000000220 0.000113094 0.000020730 0.000000000 1.000000000 4 3 0 -273.305101011 -0.000000017 0.000048124 0.000003620 0.000000000 1.000000000 5 4 0 -273.305101012 -0.000000001 0.000010674 0.000000710 0.000000000 1.000000000 6 5 0 -273.305101012 0.000000000 0.000002357 0.000000193 0.000000000 1.000000000 7 6 0 -273.305101012 0.000000000 0.000000915 0.000000045 0.000000000 1.000000000 8 7 0 -273.305101012 0.000000000 0.000000241 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.50 SECONDS ( 2.06 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051010117 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.60 , TOTAL = 7559.9 SECONDS ( 126.0 MIN) WALL CLOCK TIME: STEP = 16.61 , TOTAL = 14144.1 SECONDS ( 235.7 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 53.45% Smallest alpha-alpha delta epsilon is: 0.48907597 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051010117 E(1)= 0.0 E(2)= -1.0718256692 E(MP2)= -274.3769266810 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.59 , TOTAL = 7588.5 SECONDS ( 126.5 MIN) WALL CLOCK TIME: STEP = 28.21 , TOTAL = 14172.3 SECONDS ( 236.2 MIN) CPU UTILIZATION: STEP = 101.37%, TOTAL = 53.54% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.70 , TOTAL = 7609.2 SECONDS ( 126.8 MIN) WALL CLOCK TIME: STEP = 18.86 , TOTAL = 14191.2 SECONDS ( 236.5 MIN) CPU UTILIZATION: STEP = 109.79%, TOTAL = 53.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7609.4 SECONDS ( 126.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 14191.3 SECONDS ( 236.5 MIN) CPU UTILIZATION: STEP = 97.15%, TOTAL = 53.62% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.50 , TOTAL = 7630.9 SECONDS ( 127.2 MIN) WALL CLOCK TIME: STEP = 21.19 , TOTAL = 14212.5 SECONDS ( 236.9 MIN) CPU UTILIZATION: STEP = 101.46%, TOTAL = 53.69% $VIB IVIB= 1 IATOM= 21 ICOORD= 3 E= -274.3769266810 -7.974624872E-05 2.427868470E-05-7.243152131E-05 7.259143441E-05 1.270181229E-05 5.685690633E-05-9.595714530E-05-1.330234516E-04-1.519677989E-04 3.465826664E-05 -8.340112621E-06 5.153743827E-05-8.309821471E-05-2.848916051E-05-5.668096146E-05 1.347331749E-04 5.349838245E-06 3.001004385E-05 5.288188897E-05 1.638244468E-05 1.180519819E-05-6.751803503E-06-3.340747797E-05 2.604803767E-05 4.083045819E-06 -2.607784219E-05-1.575310573E-05-5.900226585E-05 2.140826666E-05-7.467370006E-06 1.286010552E-05-9.142930818E-07 1.986309638E-05 1.127577033E-04-1.290210796E-03 -1.342592928E-03 2.718634357E-06 2.018718988E-05-2.864662024E-05-5.104973547E-05 -1.182771046E-05-3.997464538E-06 5.346344564E-05-1.609750844E-05 8.124785287E-06 -9.697296246E-06 3.158810862E-05 2.817880270E-05-2.300055765E-05 1.562257924E-06 4.858428948E-05-6.313738018E-05-1.172786936E-06-5.128760807E-05-2.303895238E-05 1.725039104E-04 1.111390473E-04-5.392248009E-05-1.661806929E-04-1.352348392E-04 6.765438045E-05 1.409779320E-03 1.473912573E-03 4.701517356E-02-2.295079488E-03 8.239534208E-03 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.636331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7630.9 SECONDS ( 127.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 14212.6 SECONDS ( 236.9 MIN) CPU UTILIZATION: STEP = 83.39%, TOTAL = 53.69% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.97885E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6329 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5632 - H 9 Y, SHELL 48, AO 155 0.5630 - H 13 Y, SHELL 66, AO 196 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5554 - H 8 Y, SHELL 44, AO 149 0.5546 - C 12 XY, SHELL 62, AO 189 0.5540 - H 15 X, SHELL 74, AO 207 0.5536 - C 6 XY, SHELL 36, AO 136 0.5527 - H 7 X, SHELL 40, AO 142 0.5361 - C 2 XY, SHELL 12, AO 44 0.5358 - C 4 XY, SHELL 24, AO 90 0.5185 - C 5 XY, SHELL 30, AO 113 0.5152 - C 1 XY, SHELL 6, AO 21 0.4706 - H 16 Z, SHELL 78, AO 215 0.4656 - H 8 Z, SHELL 44, AO 150 0.4475 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4221 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4171 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4148 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4137 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4122 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4118 - C 2 Z, SHELL 8, AO 28 0.4112 - C 1 Y, SHELL 2, AO 4 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4095 - C 6 Z, SHELL 32, AO 120 0.4091 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3654 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3113 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3079 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 10 Z, SHELL 52, AO 162 0.3056 - H 14 Z, SHELL 70, AO 203 0.3046 - H 8 S, SHELL 41, AO 145 0.3023 - H 11 S, SHELL 53, AO 163 0.3009 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2960 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2927 - C 2 XZ, SHELL 12, AO 45 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2436 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2409 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1942 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1596 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1542 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1382 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1348 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1106 - C 1 YY, SHELL 6, AO 19 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.1025 - C 1 XX, SHELL 6, AO 18 0.9533E-01 - C 3 Y, SHELL 15, AO 54 0.9472E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8198E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8073E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7871E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7633E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7526E-01 - C 4 S, SHELL 21, AO 75 0.7267E-01 - C 2 Y, SHELL 9, AO 31 0.7266E-01 - C 4 Y, SHELL 21, AO 77 0.7246E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6955E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6920E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6614E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6374E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3091E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2319E-01 - H 18 S, SHELL 84, AO 223 0.2316E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2163E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2152E-01 - C 12 Y, SHELL 61, AO 184 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1658E-01 - C 5 X, SHELL 28, AO 103 0.1640E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1406E-01 - C 6 X, SHELL 34, AO 126 0.1366E-01 - C 6 Z, SHELL 34, AO 128 0.1363E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1324E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1246E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1032E-01 - H 21 S, SHELL 97, AO 242 0.9704E-02 - C 3 X, SHELL 16, AO 57 0.9433E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8306E-02 - H 18 S, SHELL 85, AO 224 0.8242E-02 - H 15 S, SHELL 73, AO 206 0.8196E-02 - H 7 S, SHELL 39, AO 141 0.7612E-02 - H 17 S, SHELL 81, AO 218 0.6773E-02 - H 9 S, SHELL 47, AO 153 0.6766E-02 - H 13 S, SHELL 65, AO 194 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5883E-02 - H 11 S, SHELL 55, AO 165 0.5850E-02 - H 16 S, SHELL 77, AO 212 0.5805E-02 - H 8 S, SHELL 43, AO 147 0.5215E-02 - C 6 X, SHELL 35, AO 130 0.4854E-02 - C 12 Z, SHELL 61, AO 185 0.3685E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2306E-02 - C 6 S, SHELL 34, AO 125 0.2175E-02 - C 2 S, SHELL 10, AO 33 0.2162E-02 - C 1 S, SHELL 4, AO 10 0.2161E-02 - C 4 S, SHELL 22, AO 79 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.1949E-02 - C 5 X, SHELL 29, AO 107 0.1948E-02 - C 1 X, SHELL 5, AO 15 0.1764E-02 - C 3 S, SHELL 16, AO 56 0.1611E-02 - C 2 X, SHELL 11, AO 38 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1239E-02 - C 1 Y, SHELL 5, AO 16 0.1239E-02 - C 2 Y, SHELL 11, AO 39 0.1233E-02 - C 4 Y, SHELL 23, AO 85 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1100E-02 - C 1 Z, SHELL 5, AO 17 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.9907E-03 - C 3 X, SHELL 17, AO 61 0.9259E-03 - C 2 Z, SHELL 11, AO 40 0.9152E-03 - C 4 Z, SHELL 23, AO 86 0.8613E-03 - C 6 Y, SHELL 35, AO 131 0.6914E-03 - C 3 Z, SHELL 17, AO 63 0.5965E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4347E-04 - C 2 S, SHELL 11, AO 37 0.4315E-04 - C 1 S, SHELL 5, AO 14 0.4309E-04 - C 4 S, SHELL 23, AO 83 0.4297E-04 - C 5 S, SHELL 29, AO 106 0.4099E-04 - C 6 S, SHELL 35, AO 129 0.3108E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350424946 70114 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.02 , TOTAL = 7640.9 SECONDS ( 127.3 MIN) WALL CLOCK TIME: STEP = 10.45 , TOTAL = 14223.0 SECONDS ( 237.1 MIN) CPU UTILIZATION: STEP = 95.80%, TOTAL = 53.72% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305063255 -273.305063255 0.020408270 0.000329085 0.000000000 1.000000000 2 1 0 -273.305077329 -0.000014074 0.001962050 0.000074552 0.000000000 1.000000000 3 2 0 -273.305078710 -0.000001381 0.001680094 0.000019115 0.000000000 1.000000000 4 3 0 -273.305078775 -0.000000065 0.000144898 0.000007326 0.000000000 1.000000000 5 4 0 -273.305078783 -0.000000008 0.000047484 0.000001644 0.000000000 1.000000000 6 5 0 -273.305078783 0.000000000 0.000020846 0.000000636 0.000000000 1.000000000 7 6 0 -273.305078783 0.000000000 0.000004274 0.000000235 0.000000000 1.000000000 8 7 0 -273.305078783 0.000000000 0.000001552 0.000000042 0.000000000 1.000000000 9 8 0 -273.305078783 0.000000000 0.000000337 0.000000010 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.93 SECONDS ( 1.88 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050787830 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.00 , TOTAL = 7657.9 SECONDS ( 127.6 MIN) WALL CLOCK TIME: STEP = 17.44 , TOTAL = 14240.5 SECONDS ( 237.3 MIN) CPU UTILIZATION: STEP = 97.49%, TOTAL = 53.78% Smallest alpha-alpha delta epsilon is: 0.48895322 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050787830 E(1)= 0.0 E(2)= -1.0718260839 E(MP2)= -274.3769048669 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.75 , TOTAL = 7686.7 SECONDS ( 128.1 MIN) WALL CLOCK TIME: STEP = 27.86 , TOTAL = 14268.3 SECONDS ( 237.8 MIN) CPU UTILIZATION: STEP = 103.21%, TOTAL = 53.87% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.51 , TOTAL = 7710.2 SECONDS ( 128.5 MIN) WALL CLOCK TIME: STEP = 20.57 , TOTAL = 14288.9 SECONDS ( 238.1 MIN) CPU UTILIZATION: STEP = 114.28%, TOTAL = 53.96% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 7710.3 SECONDS ( 128.5 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 14289.0 SECONDS ( 238.2 MIN) CPU UTILIZATION: STEP = 82.23%, TOTAL = 53.96% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 7731.9 SECONDS ( 128.9 MIN) WALL CLOCK TIME: STEP = 21.48 , TOTAL = 14310.5 SECONDS ( 238.5 MIN) CPU UTILIZATION: STEP = 100.58%, TOTAL = 54.03% $VIB IVIB= 2 IATOM= 1 ICOORD= 1 E= -274.3769048669 -5.762263381E-03 1.017162331E-04-5.529146592E-04 1.358907291E-03 2.261164509E-05 -4.789794260E-04-1.336468752E-04 4.359362238E-05-4.505580285E-05 7.551037214E-05 -1.463532907E-05 6.164982383E-05-9.496489211E-05-7.264122372E-05-8.147404051E-05 9.717954452E-04 1.469947521E-04 1.183755284E-04 6.188378016E-04-3.594697378E-04 2.864524606E-04 2.837161843E-03 8.015444179E-05 8.447516291E-04 2.238154174E-04 -1.479346595E-05-2.954941294E-04-8.503242809E-05 1.452123490E-05 4.931913143E-05 2.297168767E-06-2.345189368E-05 3.171559898E-05 1.461266289E-04-8.367604724E-06 4.453483322E-05 3.178628849E-06 2.927145757E-05-2.287252182E-05-5.282517066E-05 -1.415366883E-05-5.545557790E-06 5.036650657E-05-3.015334877E-05 1.647494265E-05 -1.056374576E-05 2.039759823E-05 2.289218926E-05 2.687156226E-05 2.805676556E-04 2.217066036E-04-9.521283104E-05-2.014204024E-04-1.727671339E-04-2.424312240E-05 3.024496160E-06-9.378216668E-06-2.597972777E-05-2.779439615E-06-2.379019402E-05 -3.013649268E-05-9.870221420E-07-9.601058289E-06 4.547678386E-02-5.002927158E-04 8.249618133E-03 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.396540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7732.0 SECONDS ( 128.9 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 14310.6 SECONDS ( 238.5 MIN) CPU UTILIZATION: STEP = 88.62%, TOTAL = 54.03% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.99769E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6328 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6166 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5630 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5595 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5555 - C 6 XY, SHELL 36, AO 136 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - H 15 X, SHELL 74, AO 207 0.5512 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5188 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4223 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4134 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4117 - C 1 Y, SHELL 2, AO 4 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4099 - C 6 Z, SHELL 32, AO 120 0.4094 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3654 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3115 - H 18 S, SHELL 83, AO 222 0.3114 - H 15 S, SHELL 71, AO 204 0.3104 - H 7 S, SHELL 37, AO 139 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3083 - H 17 S, SHELL 79, AO 216 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3058 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 8 S, SHELL 41, AO 145 0.3055 - H 10 Z, SHELL 52, AO 162 0.3027 - C 6 YZ, SHELL 36, AO 138 0.3023 - H 11 S, SHELL 53, AO 163 0.3018 - H 7 Z, SHELL 40, AO 144 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2967 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2636 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2416 - C 1 YZ, SHELL 6, AO 23 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2147 - C 6 XZ, SHELL 36, AO 137 0.2086 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 14 Y, SHELL 70, AO 202 0.1928 - H 10 Y, SHELL 52, AO 161 0.1909 - H 7 Y, SHELL 40, AO 143 0.1695 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1569 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1375 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1290 - C 6 ZZ, SHELL 36, AO 135 0.1206 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1104 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1066 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9534E-01 - C 6 Y, SHELL 33, AO 123 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 5 Z, SHELL 27, AO 101 0.8118E-01 - C 1 Z, SHELL 3, AO 9 0.8023E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7717E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7646E-01 - C 5 S, SHELL 27, AO 98 0.7625E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7216E-01 - C 5 Y, SHELL 27, AO 100 0.7195E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6947E-01 - C 6 Z, SHELL 33, AO 124 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6843E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6711E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6379E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3088E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2279E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2223E-01 - H 17 S, SHELL 80, AO 217 0.2202E-01 - H 16 S, SHELL 76, AO 211 0.2195E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1669E-01 - C 1 X, SHELL 4, AO 11 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1504E-01 - C 6 Y, SHELL 34, AO 127 0.1501E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1418E-01 - C 6 X, SHELL 34, AO 126 0.1367E-01 - C 6 Z, SHELL 34, AO 128 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1312E-01 - C 1 Y, SHELL 4, AO 12 0.1311E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1240E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9703E-02 - C 3 X, SHELL 16, AO 57 0.9439E-02 - C 3 Z, SHELL 16, AO 59 0.8645E-02 - H 20 S, SHELL 93, AO 236 0.8361E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8194E-02 - H 7 S, SHELL 39, AO 141 0.7635E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 13 S, SHELL 65, AO 194 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6616E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5880E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5848E-02 - H 8 S, SHELL 43, AO 147 0.5261E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3686E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2318E-02 - C 6 S, SHELL 34, AO 125 0.2168E-02 - C 4 S, SHELL 22, AO 79 0.2167E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1962E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1606E-02 - C 4 X, SHELL 23, AO 84 0.1605E-02 - C 2 X, SHELL 11, AO 38 0.1243E-02 - C 1 Y, SHELL 5, AO 16 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1233E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1209E-02 - C 6 Z, SHELL 35, AO 132 0.1097E-02 - C 1 Z, SHELL 5, AO 17 0.1085E-02 - C 5 Z, SHELL 29, AO 109 0.9905E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9125E-03 - C 2 Z, SHELL 11, AO 40 0.8609E-03 - C 6 Y, SHELL 35, AO 131 0.6920E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4333E-04 - C 2 S, SHELL 11, AO 37 0.4333E-04 - C 1 S, SHELL 5, AO 14 0.4331E-04 - C 4 S, SHELL 23, AO 83 0.4300E-04 - C 5 S, SHELL 29, AO 106 0.4145E-04 - C 6 S, SHELL 35, AO 129 0.3109E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350325484 70095 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.22 , TOTAL = 7742.2 SECONDS ( 129.0 MIN) WALL CLOCK TIME: STEP = 10.38 , TOTAL = 14320.9 SECONDS ( 238.7 MIN) CPU UTILIZATION: STEP = 98.39%, TOTAL = 54.06% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305087620 -273.305087620 0.011221631 0.000390701 0.000000000 1.000000000 2 1 0 -273.305100161 -0.000012541 0.001775869 0.000061153 0.000000000 1.000000000 3 2 0 -273.305101230 -0.000001069 0.000330606 0.000019326 0.000000000 1.000000000 4 3 0 -273.305101277 -0.000000047 0.000084819 0.000006267 0.000000000 1.000000000 5 4 0 -273.305101282 -0.000000005 0.000025227 0.000001980 0.000000000 1.000000000 6 5 0 -273.305101282 0.000000000 0.000005856 0.000000377 0.000000000 1.000000000 7 6 0 -273.305101282 0.000000000 0.000002200 0.000000148 0.000000000 1.000000000 8 7 0 -273.305101282 0.000000000 0.000000937 0.000000031 0.000000000 1.000000000 9 8 0 -273.305101282 0.000000000 0.000000126 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.88 SECONDS ( 1.88 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051012823 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.94 , TOTAL = 7759.1 SECONDS ( 129.3 MIN) WALL CLOCK TIME: STEP = 18.55 , TOTAL = 14339.5 SECONDS ( 239.0 MIN) CPU UTILIZATION: STEP = 91.33%, TOTAL = 54.11% Smallest alpha-alpha delta epsilon is: 0.48892356 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051012823 E(1)= 0.0 E(2)= -1.0718056831 E(MP2)= -274.3769069654 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.11 , TOTAL = 7787.2 SECONDS ( 129.8 MIN) WALL CLOCK TIME: STEP = 27.47 , TOTAL = 14367.0 SECONDS ( 239.4 MIN) CPU UTILIZATION: STEP = 102.33%, TOTAL = 54.20% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.82 , TOTAL = 7811.0 SECONDS ( 130.2 MIN) WALL CLOCK TIME: STEP = 20.95 , TOTAL = 14387.9 SECONDS ( 239.8 MIN) CPU UTILIZATION: STEP = 113.71%, TOTAL = 54.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7811.2 SECONDS ( 130.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 14388.1 SECONDS ( 239.8 MIN) CPU UTILIZATION: STEP = 96.99%, TOTAL = 54.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.53 , TOTAL = 7832.7 SECONDS ( 130.5 MIN) WALL CLOCK TIME: STEP = 21.18 , TOTAL = 14409.2 SECONDS ( 240.2 MIN) CPU UTILIZATION: STEP = 101.65%, TOTAL = 54.36% $VIB IVIB= 2 IATOM= 1 ICOORD= 2 E= -274.3769069654 1.744987740E-05-5.429340294E-03 5.283604605E-04 6.097093900E-05 8.355114277E-04 4.865974534E-05 9.705788191E-05-9.366211372E-06-2.800227210E-04 7.377293101E-05 -4.498553956E-05 7.062393278E-05-4.033336171E-05 2.772822300E-04 8.376020190E-05 2.672872195E-04 1.586422717E-03 5.551528278E-04-3.349265600E-04 2.242494428E-03 -1.220299302E-03 9.934276619E-05 4.579896534E-04 4.944495299E-05 7.272150635E-07 -2.372092395E-05-8.845214043E-06-2.479053558E-04-1.318303279E-06 2.088147900E-04 7.476242936E-06 4.596050959E-05-2.883274097E-05 1.730449102E-04-6.834158315E-06 4.108078312E-05 5.392996253E-06 3.212804789E-05-2.130448661E-05-5.498758500E-05 -1.411020110E-05-7.178119363E-08 5.141813886E-05 1.974936302E-05-2.141837318E-05 -6.753137846E-06 1.177127587E-05 3.979703700E-05-2.365638961E-05 2.364143845E-05 5.689202399E-05-5.208160319E-05-3.729551555E-06-5.754050663E-05-3.089942619E-05 2.318526082E-06-1.004332720E-05-3.113318191E-05-3.614500521E-08-2.337751830E-05 -3.126451769E-05-1.828287253E-06-1.083078302E-05 4.784110755E-02-1.927030667E-03 8.951916858E-03 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.751155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7832.7 SECONDS ( 130.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 14409.3 SECONDS ( 240.2 MIN) CPU UTILIZATION: STEP = 86.90%, TOTAL = 54.36% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98370E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6331 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6169 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5771 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5575 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5557 - H 7 X, SHELL 40, AO 142 0.5555 - H 10 X, SHELL 52, AO 160 0.5553 - C 6 XY, SHELL 36, AO 136 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 15 X, SHELL 74, AO 207 0.5357 - C 4 XY, SHELL 24, AO 90 0.5348 - C 2 XY, SHELL 12, AO 44 0.5201 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4715 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4472 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4223 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4165 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4142 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4128 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4120 - C 2 Y, SHELL 8, AO 27 0.4117 - C 1 Y, SHELL 2, AO 4 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4110 - C 5 Y, SHELL 26, AO 96 0.4108 - C 2 Z, SHELL 8, AO 28 0.4106 - C 12 X, SHELL 58, AO 171 0.4095 - C 6 Y, SHELL 32, AO 119 0.4095 - C 6 Z, SHELL 32, AO 120 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3653 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3119 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3091 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3077 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3054 - H 10 Z, SHELL 52, AO 162 0.3054 - H 8 S, SHELL 41, AO 145 0.3023 - H 11 S, SHELL 53, AO 163 0.3016 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2948 - C 1 XZ, SHELL 6, AO 22 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2885 - C 2 XZ, SHELL 12, AO 45 0.2636 - H 18 X, SHELL 86, AO 225 0.2439 - C 1 YZ, SHELL 6, AO 23 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2147 - C 6 XZ, SHELL 36, AO 137 0.2085 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1962 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1927 - H 14 Y, SHELL 70, AO 202 0.1927 - H 10 Y, SHELL 52, AO 161 0.1695 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1594 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1558 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1370 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1206 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1114 - C 1 YY, SHELL 6, AO 19 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1104 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1024 - C 2 XX, SHELL 12, AO 41 0.9530E-01 - C 3 Y, SHELL 15, AO 54 0.9524E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8141E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7974E-01 - C 2 Z, SHELL 9, AO 32 0.7869E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7701E-01 - C 3 X, SHELL 15, AO 53 0.7649E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7527E-01 - C 4 S, SHELL 21, AO 75 0.7526E-01 - C 2 S, SHELL 9, AO 29 0.7332E-01 - C 1 Y, SHELL 3, AO 8 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7261E-01 - C 2 Y, SHELL 9, AO 31 0.7216E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6926E-01 - C 6 Z, SHELL 33, AO 124 0.6904E-01 - C 2 X, SHELL 9, AO 30 0.6837E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6647E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6379E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2334E-01 - H 7 S, SHELL 38, AO 140 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2314E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2261E-01 - H 10 S, SHELL 50, AO 158 0.2222E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2189E-01 - H 8 S, SHELL 42, AO 146 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2151E-01 - C 12 Y, SHELL 61, AO 184 0.2150E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1639E-01 - C 1 X, SHELL 4, AO 11 0.1509E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1488E-01 - C 2 X, SHELL 10, AO 34 0.1412E-01 - C 6 X, SHELL 34, AO 126 0.1365E-01 - C 6 Z, SHELL 34, AO 128 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1347E-01 - C 1 Z, SHELL 4, AO 13 0.1322E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1234E-01 - C 2 Z, SHELL 10, AO 36 0.1212E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1032E-01 - H 21 S, SHELL 97, AO 242 0.9685E-02 - C 3 X, SHELL 16, AO 57 0.9426E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8326E-02 - H 18 S, SHELL 85, AO 224 0.8255E-02 - H 7 S, SHELL 39, AO 141 0.8251E-02 - H 15 S, SHELL 73, AO 206 0.7625E-02 - H 17 S, SHELL 81, AO 218 0.6767E-02 - H 13 S, SHELL 65, AO 194 0.6758E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6595E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5831E-02 - H 8 S, SHELL 43, AO 147 0.5248E-02 - C 6 X, SHELL 35, AO 130 0.4857E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2311E-02 - C 6 S, SHELL 34, AO 125 0.2162E-02 - C 4 S, SHELL 22, AO 79 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2154E-02 - C 2 S, SHELL 10, AO 33 0.2152E-02 - C 1 S, SHELL 4, AO 10 0.1954E-02 - C 5 X, SHELL 29, AO 107 0.1928E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1581E-02 - C 2 X, SHELL 11, AO 38 0.1235E-02 - C 1 Y, SHELL 5, AO 16 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1076E-02 - C 1 Z, SHELL 5, AO 17 0.9893E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 4 Z, SHELL 23, AO 86 0.9119E-03 - C 2 Z, SHELL 11, AO 40 0.8662E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5947E-03 - C 3 Y, SHELL 17, AO 62 0.1334E-03 - C 12 S, SHELL 61, AO 182 0.4314E-04 - C 4 S, SHELL 23, AO 83 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4284E-04 - C 1 S, SHELL 5, AO 14 0.4274E-04 - C 2 S, SHELL 11, AO 37 0.4113E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350438983 70117 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.05 , TOTAL = 7842.8 SECONDS ( 130.7 MIN) WALL CLOCK TIME: STEP = 10.16 , TOTAL = 14419.4 SECONDS ( 240.3 MIN) CPU UTILIZATION: STEP = 98.85%, TOTAL = 54.39% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305015523 -273.305015523 0.003652486 0.000361125 0.000000000 1.000000000 2 1 0 -273.305027777 -0.000012254 0.001990736 0.000055558 0.000000000 1.000000000 3 2 0 -273.305028785 -0.000001009 0.000228895 0.000020394 0.000000000 1.000000000 4 3 0 -273.305028827 -0.000000042 0.000187283 0.000006010 0.000000000 1.000000000 5 4 0 -273.305028833 -0.000000005 0.000045038 0.000001203 0.000000000 1.000000000 6 5 0 -273.305028833 0.000000000 0.000004276 0.000000369 0.000000000 1.000000000 7 6 0 -273.305028833 0.000000000 0.000004926 0.000000210 0.000000000 1.000000000 8 7 0 -273.305028833 0.000000000 0.000001150 0.000000026 0.000000000 1.000000000 9 8 0 -273.305028833 0.000000000 0.000000149 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.79 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050288332 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.88 , TOTAL = 7859.7 SECONDS ( 131.0 MIN) WALL CLOCK TIME: STEP = 17.31 , TOTAL = 14436.8 SECONDS ( 240.6 MIN) CPU UTILIZATION: STEP = 97.49%, TOTAL = 54.44% Smallest alpha-alpha delta epsilon is: 0.48838076 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050288332 E(1)= 0.0 E(2)= -1.0718792296 E(MP2)= -274.3769080628 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.25 , TOTAL = 7887.9 SECONDS ( 131.5 MIN) WALL CLOCK TIME: STEP = 27.88 , TOTAL = 14464.6 SECONDS ( 241.1 MIN) CPU UTILIZATION: STEP = 101.33%, TOTAL = 54.53% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.92 , TOTAL = 7909.8 SECONDS ( 131.8 MIN) WALL CLOCK TIME: STEP = 20.47 , TOTAL = 14485.1 SECONDS ( 241.4 MIN) CPU UTILIZATION: STEP = 107.09%, TOTAL = 54.61% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 7910.0 SECONDS ( 131.8 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 14485.2 SECONDS ( 241.4 MIN) CPU UTILIZATION: STEP = 105.99%, TOTAL = 54.61% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.43 , TOTAL = 7931.4 SECONDS ( 132.2 MIN) WALL CLOCK TIME: STEP = 21.11 , TOTAL = 14506.4 SECONDS ( 241.8 MIN) CPU UTILIZATION: STEP = 101.55%, TOTAL = 54.68% $VIB IVIB= 2 IATOM= 1 ICOORD= 3 E= -274.3769080628 -5.098762136E-04 5.729018420E-04-5.120163930E-03-5.290619526E-04 3.213224014E-05 1.551805807E-03-2.253185253E-04-4.836735198E-05 1.323816022E-04 7.025368803E-05 -1.040419849E-05 4.796119918E-05-1.037780734E-04-1.716616454E-04-1.964015753E-04 2.330605456E-04 5.414287927E-04 1.197447890E-03 3.271336038E-04-1.174054359E-03 1.304048227E-03 7.903072569E-04-8.833352005E-06 7.692197627E-04 7.413500841E-05 -2.669603975E-05-8.908740135E-05-1.939027275E-04-3.613157649E-06 1.374856779E-04 1.555376156E-05-2.705536733E-05 2.101141828E-05 1.696759270E-04-3.317545658E-06 3.306764784E-05 1.605269542E-06 3.097378788E-05-2.193263685E-05-5.293640680E-05 -5.548905574E-06-2.851409362E-06 5.843437336E-05-7.194395402E-05 3.410996399E-05 -1.049138102E-05 2.680548034E-05 2.351255661E-05-1.252125270E-05 1.260656337E-04 1.273497932E-04-5.442349697E-06 2.194461774E-04 8.358032153E-05-3.459798257E-05 5.119023483E-06-1.331783270E-05-3.117534381E-05-4.211663349E-06-1.272496122E-05 -3.105722558E-05 8.345629545E-07-6.502119344E-06 4.729448827E-02 5.638164592E-05 7.214584035E-03 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.174617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7931.5 SECONDS ( 132.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 14506.4 SECONDS ( 241.8 MIN) CPU UTILIZATION: STEP = 84.81%, TOTAL = 54.68% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98937E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5975 - H 11 Y, SHELL 56, AO 167 0.5771 - H 20 Y, SHELL 94, AO 238 0.5669 - C 3 XY, SHELL 18, AO 67 0.5654 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5579 - H 16 Y, SHELL 78, AO 214 0.5577 - H 8 Y, SHELL 44, AO 149 0.5568 - H 10 X, SHELL 52, AO 160 0.5560 - H 14 X, SHELL 70, AO 201 0.5545 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5390 - C 2 XY, SHELL 12, AO 44 0.5358 - C 4 XY, SHELL 24, AO 90 0.5185 - C 5 XY, SHELL 30, AO 113 0.5181 - C 1 XY, SHELL 6, AO 21 0.4706 - H 16 Z, SHELL 78, AO 215 0.4704 - H 8 Z, SHELL 44, AO 150 0.4523 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4182 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4169 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4146 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4126 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4119 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4107 - C 2 Z, SHELL 8, AO 28 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3091 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3073 - H 9 S, SHELL 45, AO 151 0.3066 - H 15 Z, SHELL 74, AO 209 0.3065 - H 7 Z, SHELL 40, AO 144 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3045 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2952 - C 1 XZ, SHELL 6, AO 22 0.2947 - C 3 YZ, SHELL 18, AO 69 0.2920 - C 2 XZ, SHELL 12, AO 45 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2440 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2396 - C 2 YZ, SHELL 12, AO 46 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2013 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 14 Y, SHELL 70, AO 202 0.1921 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1625 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1370 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1336 - C 2 ZZ, SHELL 12, AO 43 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1103 - C 1 YY, SHELL 6, AO 19 0.1102 - C 2 YY, SHELL 12, AO 42 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 2 XX, SHELL 12, AO 41 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.9519E-01 - C 3 Y, SHELL 15, AO 54 0.9455E-01 - C 6 Y, SHELL 33, AO 123 0.9027E-01 - C 12 S, SHELL 59, AO 174 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8101E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7984E-01 - C 2 Z, SHELL 9, AO 32 0.7866E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7704E-01 - C 3 X, SHELL 15, AO 53 0.7646E-01 - C 5 S, SHELL 27, AO 98 0.7642E-01 - C 1 S, SHELL 3, AO 6 0.7536E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7239E-01 - C 2 Y, SHELL 9, AO 31 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7213E-01 - C 1 Y, SHELL 3, AO 8 0.7046E-01 - C 2 X, SHELL 9, AO 30 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6836E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6708E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3086E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2817E-01 - H 21 S, SHELL 96, AO 241 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2262E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2199E-01 - H 8 S, SHELL 42, AO 146 0.2190E-01 - H 9 S, SHELL 46, AO 152 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1658E-01 - C 1 X, SHELL 4, AO 11 0.1513E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1344E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1307E-01 - C 1 Y, SHELL 4, AO 12 0.1242E-01 - C 4 Z, SHELL 22, AO 82 0.1230E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1111E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9722E-02 - C 3 X, SHELL 16, AO 57 0.9423E-02 - C 3 Z, SHELL 16, AO 59 0.8637E-02 - H 20 S, SHELL 93, AO 236 0.8329E-02 - H 18 S, SHELL 85, AO 224 0.8260E-02 - H 7 S, SHELL 39, AO 141 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.7625E-02 - H 17 S, SHELL 81, AO 218 0.6827E-02 - H 9 S, SHELL 47, AO 153 0.6774E-02 - H 13 S, SHELL 65, AO 194 0.6627E-02 - H 10 S, SHELL 51, AO 159 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.5887E-02 - H 11 S, SHELL 55, AO 165 0.5854E-02 - H 8 S, SHELL 43, AO 147 0.5853E-02 - H 16 S, SHELL 77, AO 212 0.5214E-02 - C 6 X, SHELL 35, AO 130 0.4864E-02 - C 12 Z, SHELL 61, AO 185 0.3682E-02 - C 12 S, SHELL 60, AO 178 0.2856E-02 - C 12 X, SHELL 61, AO 183 0.2305E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2161E-02 - C 2 S, SHELL 10, AO 33 0.2161E-02 - C 5 S, SHELL 28, AO 102 0.2144E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1943E-02 - C 1 X, SHELL 5, AO 15 0.1762E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 2 X, SHELL 11, AO 38 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1238E-02 - C 4 Y, SHELL 23, AO 85 0.1233E-02 - C 5 Y, SHELL 29, AO 108 0.1230E-02 - C 2 Y, SHELL 11, AO 39 0.1227E-02 - C 1 Y, SHELL 5, AO 16 0.1199E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1071E-02 - C 1 Z, SHELL 5, AO 17 0.9964E-03 - C 3 X, SHELL 17, AO 61 0.9153E-03 - C 4 Z, SHELL 23, AO 86 0.9011E-03 - C 2 Z, SHELL 11, AO 40 0.8581E-03 - C 6 Y, SHELL 35, AO 131 0.6933E-03 - C 3 Z, SHELL 17, AO 63 0.5951E-03 - C 3 Y, SHELL 17, AO 62 0.1338E-03 - C 12 S, SHELL 61, AO 182 0.4324E-04 - C 4 S, SHELL 23, AO 83 0.4314E-04 - C 2 S, SHELL 11, AO 37 0.4313E-04 - C 5 S, SHELL 29, AO 106 0.4277E-04 - C 1 S, SHELL 5, AO 14 0.4100E-04 - C 6 S, SHELL 35, AO 129 0.3108E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350435833 70117 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.08 , TOTAL = 7941.5 SECONDS ( 132.4 MIN) WALL CLOCK TIME: STEP = 10.17 , TOTAL = 14516.6 SECONDS ( 241.9 MIN) CPU UTILIZATION: STEP = 99.08%, TOTAL = 54.71% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304999070 -273.304999070 0.003059484 0.000308295 0.000000000 1.000000000 2 1 0 -273.305012592 -0.000013522 0.005830779 0.000078430 0.000000000 1.000000000 3 2 0 -273.305013882 -0.000001290 0.000399849 0.000022295 0.000000000 1.000000000 4 3 0 -273.305013937 -0.000000055 0.000302490 0.000008447 0.000000000 1.000000000 5 4 0 -273.305013944 -0.000000007 0.000097279 0.000001238 0.000000000 1.000000000 6 5 0 -273.305013944 0.000000000 0.000004243 0.000000370 0.000000000 1.000000000 7 6 0 -273.305013944 0.000000000 0.000007323 0.000000162 0.000000000 1.000000000 8 7 0 -273.305013944 0.000000000 0.000001855 0.000000027 0.000000000 1.000000000 9 8 0 -273.305013944 0.000000000 0.000000197 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.13 SECONDS ( 1.90 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050139439 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.18 , TOTAL = 7958.7 SECONDS ( 132.6 MIN) WALL CLOCK TIME: STEP = 17.59 , TOTAL = 14534.1 SECONDS ( 242.2 MIN) CPU UTILIZATION: STEP = 97.65%, TOTAL = 54.76% Smallest alpha-alpha delta epsilon is: 0.48913235 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050139439 E(1)= 0.0 E(2)= -1.0718930315 E(MP2)= -274.3769069754 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.70 , TOTAL = 7987.4 SECONDS ( 133.1 MIN) WALL CLOCK TIME: STEP = 27.83 , TOTAL = 14562.0 SECONDS ( 242.7 MIN) CPU UTILIZATION: STEP = 103.13%, TOTAL = 54.85% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.10 , TOTAL = 8010.5 SECONDS ( 133.5 MIN) WALL CLOCK TIME: STEP = 20.49 , TOTAL = 14582.5 SECONDS ( 243.0 MIN) CPU UTILIZATION: STEP = 112.78%, TOTAL = 54.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8010.7 SECONDS ( 133.5 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 14582.6 SECONDS ( 243.0 MIN) CPU UTILIZATION: STEP = 96.29%, TOTAL = 54.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.51 , TOTAL = 8032.2 SECONDS ( 133.9 MIN) WALL CLOCK TIME: STEP = 21.11 , TOTAL = 14603.7 SECONDS ( 243.4 MIN) CPU UTILIZATION: STEP = 101.93%, TOTAL = 55.00% $VIB IVIB= 2 IATOM= 2 ICOORD= 1 E= -274.3769069754 1.225200182E-03 1.718600337E-05-6.615147384E-04-5.460293213E-03-8.699000108E-05 -3.605160258E-04 7.143262224E-04-7.991525385E-05 4.355483015E-06 5.305504306E-05 3.344816696E-06 5.069185116E-05-7.772903746E-05-3.514369185E-05-5.652507651E-05 1.046956930E-04-1.743669151E-05 3.899641498E-05 2.570036988E-05 1.174374163E-05 6.437639676E-05 1.987792131E-04-4.446035089E-05-2.456768452E-04 2.684669152E-03 -1.113043807E-04 8.089868827E-04 4.853493845E-04 3.355269150E-04 2.238248654E-04 -1.142896228E-05 2.065702927E-04-1.283902666E-04 2.156974844E-04-2.697480911E-04 2.321666107E-04 5.003614983E-06 3.942158408E-05-2.376506181E-05-5.360384099E-05 -1.754167805E-06 2.401771426E-06 5.392912572E-05-1.302473796E-05 8.733359678E-06 -8.953896931E-06 3.119810442E-05 2.685667732E-05-3.083972569E-05 9.666670885E-06 6.126552547E-05-6.795242257E-05 1.917554679E-05-3.281459645E-05 2.483706332E-05 -3.481035688E-06 2.682124573E-05-3.766193563E-05-5.000307751E-06-2.588606213E-05 -4.277951482E-05-5.574964448E-06-1.438841043E-05 4.527364025E-02 2.405713641E-04 9.171752160E-03 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.389138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8032.2 SECONDS ( 133.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 14603.8 SECONDS ( 243.4 MIN) CPU UTILIZATION: STEP = 89.55%, TOTAL = 55.00% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.99926E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 19 X, SHELL 90, AO 231 0.6280 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5976 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5676 - C 3 XY, SHELL 18, AO 67 0.5644 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5580 - H 16 Y, SHELL 78, AO 214 0.5580 - H 8 Y, SHELL 44, AO 149 0.5560 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5542 - H 15 X, SHELL 74, AO 207 0.5540 - H 7 X, SHELL 40, AO 142 0.5532 - H 10 X, SHELL 52, AO 160 0.5360 - C 2 XY, SHELL 12, AO 44 0.5358 - C 4 XY, SHELL 24, AO 90 0.5185 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4474 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4127 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4114 - C 2 Z, SHELL 8, AO 28 0.4113 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4086 - C 3 Y, SHELL 14, AO 50 0.4079 - C 3 Z, SHELL 14, AO 51 0.3653 - H 17 Z, SHELL 82, AO 221 0.3188 - H 19 S, SHELL 87, AO 228 0.3188 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3113 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3083 - H 10 S, SHELL 49, AO 157 0.3083 - H 17 S, SHELL 79, AO 216 0.3067 - H 15 Z, SHELL 74, AO 209 0.3066 - H 7 Z, SHELL 40, AO 144 0.3063 - H 13 S, SHELL 63, AO 192 0.3061 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3007 - H 10 Z, SHELL 52, AO 162 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2974 - C 3 YZ, SHELL 18, AO 69 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2893 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2440 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2401 - C 2 YZ, SHELL 12, AO 46 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2168 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 14 Y, SHELL 70, AO 202 0.1902 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1593 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1345 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1342 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1175 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 3 XX, SHELL 18, AO 64 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.9604E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8158E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.7983E-01 - C 2 Z, SHELL 9, AO 32 0.7906E-01 - C 3 Z, SHELL 15, AO 55 0.7718E-01 - C 6 S, SHELL 33, AO 121 0.7706E-01 - C 3 X, SHELL 15, AO 53 0.7647E-01 - C 5 S, SHELL 27, AO 98 0.7646E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7512E-01 - C 2 S, SHELL 9, AO 29 0.7267E-01 - C 4 Y, SHELL 21, AO 77 0.7239E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6929E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6844E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3094E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2232E-01 - H 10 S, SHELL 50, AO 158 0.2223E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2156E-01 - C 12 Y, SHELL 61, AO 184 0.2155E-01 - H 13 S, SHELL 64, AO 193 0.2149E-01 - H 9 S, SHELL 46, AO 152 0.2142E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1943E-01 - H 11 S, SHELL 54, AO 164 0.1663E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1510E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1412E-01 - C 6 X, SHELL 34, AO 126 0.1364E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1311E-01 - C 5 Y, SHELL 28, AO 104 0.1308E-01 - C 1 Y, SHELL 4, AO 12 0.1246E-01 - C 2 Z, SHELL 10, AO 36 0.1245E-01 - C 4 Z, SHELL 22, AO 82 0.1218E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - C 2 Y, SHELL 10, AO 35 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1034E-01 - H 19 S, SHELL 89, AO 230 0.1034E-01 - H 21 S, SHELL 97, AO 242 0.9741E-02 - C 3 X, SHELL 16, AO 57 0.9470E-02 - C 3 Z, SHELL 16, AO 59 0.8633E-02 - H 20 S, SHELL 93, AO 236 0.8326E-02 - H 18 S, SHELL 85, AO 224 0.8254E-02 - H 7 S, SHELL 39, AO 141 0.8249E-02 - H 15 S, SHELL 73, AO 206 0.7619E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 13 S, SHELL 65, AO 194 0.6768E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6572E-02 - H 10 S, SHELL 51, AO 159 0.5891E-02 - H 11 S, SHELL 55, AO 165 0.5853E-02 - H 16 S, SHELL 77, AO 212 0.5850E-02 - H 8 S, SHELL 43, AO 147 0.5222E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3685E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2305E-02 - C 6 S, SHELL 34, AO 125 0.2175E-02 - C 2 S, SHELL 10, AO 33 0.2167E-02 - C 4 S, SHELL 22, AO 79 0.2161E-02 - C 5 S, SHELL 28, AO 102 0.2161E-02 - C 1 S, SHELL 4, AO 10 0.1956E-02 - C 1 X, SHELL 5, AO 15 0.1956E-02 - C 5 X, SHELL 29, AO 107 0.1778E-02 - C 3 S, SHELL 16, AO 56 0.1616E-02 - C 2 X, SHELL 11, AO 38 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1250E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1232E-02 - C 5 Y, SHELL 29, AO 108 0.1228E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1080E-02 - C 1 Z, SHELL 5, AO 17 0.9964E-03 - C 3 X, SHELL 17, AO 61 0.9287E-03 - C 2 Z, SHELL 11, AO 40 0.9172E-03 - C 4 Z, SHELL 23, AO 86 0.8589E-03 - C 6 Y, SHELL 35, AO 131 0.6978E-03 - C 3 Z, SHELL 17, AO 63 0.5975E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4355E-04 - C 2 S, SHELL 11, AO 37 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4316E-04 - C 5 S, SHELL 29, AO 106 0.4315E-04 - C 1 S, SHELL 5, AO 14 0.4093E-04 - C 6 S, SHELL 35, AO 129 0.3137E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350323522 70093 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.06 , TOTAL = 8042.3 SECONDS ( 134.0 MIN) WALL CLOCK TIME: STEP = 10.19 , TOTAL = 14613.9 SECONDS ( 243.6 MIN) CPU UTILIZATION: STEP = 98.71%, TOTAL = 55.03% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305087071 -273.305087071 0.003983094 0.000374127 0.000000000 1.000000000 2 1 0 -273.305099816 -0.000012745 0.002498976 0.000067941 0.000000000 1.000000000 3 2 0 -273.305100882 -0.000001066 0.000270339 0.000019033 0.000000000 1.000000000 4 3 0 -273.305100933 -0.000000051 0.000174841 0.000008185 0.000000000 1.000000000 5 4 0 -273.305100939 -0.000000006 0.000085152 0.000002193 0.000000000 1.000000000 6 5 0 -273.305100939 0.000000000 0.000012791 0.000000565 0.000000000 1.000000000 7 6 0 -273.305100939 0.000000000 0.000005606 0.000000151 0.000000000 1.000000000 8 7 0 -273.305100939 0.000000000 0.000001365 0.000000039 0.000000000 1.000000000 9 8 0 -273.305100939 0.000000000 0.000000158 0.000000010 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.69 SECONDS ( 1.97 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051009392 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.82 , TOTAL = 8060.1 SECONDS ( 134.3 MIN) WALL CLOCK TIME: STEP = 18.18 , TOTAL = 14632.1 SECONDS ( 243.9 MIN) CPU UTILIZATION: STEP = 97.98%, TOTAL = 55.08% Smallest alpha-alpha delta epsilon is: 0.48871987 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051009392 E(1)= 0.0 E(2)= -1.0718064726 E(MP2)= -274.3769074118 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.81 , TOTAL = 8088.9 SECONDS ( 134.8 MIN) WALL CLOCK TIME: STEP = 27.83 , TOTAL = 14660.0 SECONDS ( 244.3 MIN) CPU UTILIZATION: STEP = 103.52%, TOTAL = 55.18% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.31 , TOTAL = 8112.2 SECONDS ( 135.2 MIN) WALL CLOCK TIME: STEP = 20.08 , TOTAL = 14680.1 SECONDS ( 244.7 MIN) CPU UTILIZATION: STEP = 116.04%, TOTAL = 55.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8112.3 SECONDS ( 135.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 14680.2 SECONDS ( 244.7 MIN) CPU UTILIZATION: STEP = 97.27%, TOTAL = 55.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.45 , TOTAL = 8133.8 SECONDS ( 135.6 MIN) WALL CLOCK TIME: STEP = 21.06 , TOTAL = 14701.3 SECONDS ( 245.0 MIN) CPU UTILIZATION: STEP = 101.83%, TOTAL = 55.33% $VIB IVIB= 2 IATOM= 2 ICOORD= 2 E= -274.3769074118 -8.833020451E-05 8.262276312E-04-6.191947864E-05-6.181684528E-05-5.353894673E-03 -5.844321528E-04-1.803441826E-04 1.514848155E-03-5.490862464E-04 4.370430224E-05 2.991414138E-04-7.873089809E-05-8.919145006E-05-5.227912538E-05-7.017718455E-05 -5.932025516E-05 2.509279574E-06 2.783643674E-04 2.448878220E-04 3.798205953E-06 -2.072114657E-04-8.242535260E-07-2.657560172E-05 2.098344244E-05-7.820719511E-05 4.601068587E-04-3.007259307E-05 2.851095913E-04 2.223093966E-03 1.220736569E-03 -1.797795161E-06 8.187912392E-06 7.315343051E-06 1.327975201E-04 1.526207206E-05 7.872807070E-06 1.836273599E-06 1.658300966E-05-3.458136180E-05-4.886734645E-05 2.371515343E-05 2.766809272E-05 5.804414809E-05-2.013838704E-05 3.716487603E-06 -8.746573333E-06 3.215035743E-05 2.685316881E-05-2.694631198E-05-9.525286335E-06 4.305415120E-05-5.990889329E-05 5.217767788E-05-1.129674924E-05-1.947086156E-05 -3.841244089E-06 2.741969850E-06-2.494220956E-05-1.015917622E-06-1.879206863E-05 -1.766528009E-05-1.053145693E-05 6.993800727E-06 4.844503831E-02-2.053976578E-03 8.426915554E-03 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.509289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8133.8 SECONDS ( 135.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 14701.3 SECONDS ( 245.0 MIN) CPU UTILIZATION: STEP = 87.58%, TOTAL = 55.33% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98259E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6279 - H 19 X, SHELL 90, AO 231 0.6165 - H 18 Y, SHELL 86, AO 226 0.5968 - H 11 Y, SHELL 56, AO 167 0.5771 - H 20 Y, SHELL 94, AO 238 0.5653 - C 3 XY, SHELL 18, AO 67 0.5633 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5545 - H 10 X, SHELL 52, AO 160 0.5544 - C 12 XY, SHELL 62, AO 189 0.5544 - H 7 X, SHELL 40, AO 142 0.5543 - C 6 XY, SHELL 36, AO 136 0.5542 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5344 - C 2 XY, SHELL 12, AO 44 0.5194 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4707 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4467 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4182 - C 12 Z, SHELL 58, AO 173 0.4176 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4152 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4135 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4115 - C 2 Z, SHELL 8, AO 28 0.4114 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4111 - C 3 X, SHELL 14, AO 49 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4095 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4076 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3653 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3128 - H 20 S, SHELL 91, AO 234 0.3115 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3086 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3066 - H 9 S, SHELL 45, AO 151 0.3063 - H 13 S, SHELL 63, AO 192 0.3058 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3045 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2995 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2938 - C 3 YZ, SHELL 18, AO 69 0.2932 - C 2 XZ, SHELL 12, AO 45 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2438 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2390 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2147 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1935 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1927 - H 14 Y, SHELL 70, AO 202 0.1900 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1610 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1572 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1380 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1347 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1166 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1094 - C 2 YY, SHELL 12, AO 42 0.1065 - C 6 XX, SHELL 36, AO 133 0.1035 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9465E-01 - C 3 Y, SHELL 15, AO 54 0.9458E-01 - C 6 Y, SHELL 33, AO 123 0.9027E-01 - C 12 S, SHELL 59, AO 174 0.8202E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8035E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7858E-01 - C 3 Z, SHELL 15, AO 55 0.7717E-01 - C 6 S, SHELL 33, AO 121 0.7698E-01 - C 3 X, SHELL 15, AO 53 0.7646E-01 - C 5 S, SHELL 27, AO 98 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7520E-01 - C 2 S, SHELL 9, AO 29 0.7264E-01 - C 4 Y, SHELL 21, AO 77 0.7220E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7147E-01 - C 2 Y, SHELL 9, AO 31 0.7024E-01 - C 2 X, SHELL 9, AO 30 0.7014E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6918E-01 - C 6 Z, SHELL 33, AO 124 0.6837E-01 - C 3 S, SHELL 15, AO 52 0.6755E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3088E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2817E-01 - H 19 S, SHELL 88, AO 229 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2316E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2242E-01 - H 10 S, SHELL 50, AO 158 0.2223E-01 - H 17 S, SHELL 80, AO 217 0.2203E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - C 12 Y, SHELL 61, AO 184 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2124E-01 - C 12 X, SHELL 60, AO 179 0.1939E-01 - H 11 S, SHELL 54, AO 164 0.1673E-01 - C 1 X, SHELL 4, AO 11 0.1662E-01 - C 5 X, SHELL 28, AO 103 0.1516E-01 - C 2 X, SHELL 10, AO 34 0.1504E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1413E-01 - C 6 X, SHELL 34, AO 126 0.1364E-01 - C 6 Z, SHELL 34, AO 128 0.1357E-01 - C 1 Z, SHELL 4, AO 13 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1242E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1207E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1110E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9693E-02 - C 3 X, SHELL 16, AO 57 0.9413E-02 - C 3 Z, SHELL 16, AO 59 0.8625E-02 - H 20 S, SHELL 93, AO 236 0.8333E-02 - H 18 S, SHELL 85, AO 224 0.8274E-02 - H 7 S, SHELL 39, AO 141 0.8249E-02 - H 15 S, SHELL 73, AO 206 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6789E-02 - H 9 S, SHELL 47, AO 153 0.6773E-02 - H 13 S, SHELL 65, AO 194 0.6611E-02 - H 14 S, SHELL 69, AO 200 0.6589E-02 - H 10 S, SHELL 51, AO 159 0.5879E-02 - H 11 S, SHELL 55, AO 165 0.5861E-02 - H 8 S, SHELL 43, AO 147 0.5853E-02 - H 16 S, SHELL 77, AO 212 0.5230E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3681E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2304E-02 - C 6 S, SHELL 34, AO 125 0.2169E-02 - C 1 S, SHELL 4, AO 10 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2161E-02 - C 5 S, SHELL 28, AO 102 0.1977E-02 - C 1 X, SHELL 5, AO 15 0.1955E-02 - C 5 X, SHELL 29, AO 107 0.1758E-02 - C 3 S, SHELL 16, AO 56 0.1618E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1233E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 2 Y, SHELL 11, AO 39 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1086E-02 - C 1 Z, SHELL 5, AO 17 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.9917E-03 - C 3 X, SHELL 17, AO 61 0.9184E-03 - C 2 Z, SHELL 11, AO 40 0.9152E-03 - C 4 Z, SHELL 23, AO 86 0.8600E-03 - C 6 Y, SHELL 35, AO 131 0.6914E-03 - C 3 Z, SHELL 17, AO 63 0.5903E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4343E-04 - C 1 S, SHELL 5, AO 14 0.4333E-04 - C 2 S, SHELL 11, AO 37 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4317E-04 - C 5 S, SHELL 29, AO 106 0.4096E-04 - C 6 S, SHELL 35, AO 129 0.3100E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350390135 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.22 , TOTAL = 8144.0 SECONDS ( 135.7 MIN) WALL CLOCK TIME: STEP = 10.34 , TOTAL = 14711.6 SECONDS ( 245.2 MIN) CPU UTILIZATION: STEP = 98.81%, TOTAL = 55.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305051600 -273.305051600 0.003218653 0.000359766 0.000000000 1.000000000 2 1 0 -273.305064281 -0.000012681 0.002748603 0.000060666 0.000000000 1.000000000 3 2 0 -273.305065336 -0.000001056 0.000314741 0.000024171 0.000000000 1.000000000 4 3 0 -273.305065387 -0.000000051 0.000226136 0.000005744 0.000000000 1.000000000 5 4 0 -273.305065393 -0.000000006 0.000067672 0.000001201 0.000000000 1.000000000 6 5 0 -273.305065394 0.000000000 0.000005496 0.000000274 0.000000000 1.000000000 7 6 0 -273.305065394 0.000000000 0.000004823 0.000000131 0.000000000 1.000000000 8 7 0 -273.305065394 0.000000000 0.000001045 0.000000024 0.000000000 1.000000000 9 8 0 -273.305065394 0.000000000 0.000000147 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.92 SECONDS ( 2.10 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050653936 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.02 , TOTAL = 8163.1 SECONDS ( 136.1 MIN) WALL CLOCK TIME: STEP = 18.73 , TOTAL = 14730.4 SECONDS ( 245.5 MIN) CPU UTILIZATION: STEP = 101.51%, TOTAL = 55.42% Smallest alpha-alpha delta epsilon is: 0.48947200 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050653936 E(1)= 0.0 E(2)= -1.0718436624 E(MP2)= -274.3769090560 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.56 , TOTAL = 8191.6 SECONDS ( 136.5 MIN) WALL CLOCK TIME: STEP = 28.11 , TOTAL = 14758.5 SECONDS ( 246.0 MIN) CPU UTILIZATION: STEP = 101.62%, TOTAL = 55.50% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.74 , TOTAL = 8214.4 SECONDS ( 136.9 MIN) WALL CLOCK TIME: STEP = 19.87 , TOTAL = 14778.4 SECONDS ( 246.3 MIN) CPU UTILIZATION: STEP = 114.46%, TOTAL = 55.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8214.5 SECONDS ( 136.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 14778.5 SECONDS ( 246.3 MIN) CPU UTILIZATION: STEP = 98.15%, TOTAL = 55.58% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.48 , TOTAL = 8236.0 SECONDS ( 137.3 MIN) WALL CLOCK TIME: STEP = 21.10 , TOTAL = 14799.6 SECONDS ( 246.7 MIN) CPU UTILIZATION: STEP = 101.79%, TOTAL = 55.65% $VIB IVIB= 2 IATOM= 2 ICOORD= 3 E= -274.3769090560 -6.147398808E-04 1.892017851E-05 1.393079246E-03-4.015682667E-04-5.769687063E-04 -5.041073513E-03-6.186218312E-05-4.929235734E-04 1.096849909E-03 5.562804610E-05 1.162714326E-04-6.679397313E-05-8.073038276E-05-3.799523024E-05-7.230673279E-05 -1.761280784E-06 6.626824614E-05 2.216165096E-04-8.783218857E-05 3.167379394E-05 1.628013138E-04 6.112027066E-05-3.419066191E-05-5.999195972E-05 8.529577022E-04 -4.003244972E-05 7.577462417E-04 1.857933532E-04 1.228022069E-03 1.298004849E-03 4.708608818E-05-2.220104077E-04 1.537653412E-04 2.240043346E-04-1.614673494E-04 1.625453138E-04 1.649960423E-06 3.447945160E-05-2.602158350E-05-4.899710481E-05 4.477462472E-05 1.643975534E-05 5.345331658E-05-2.164552242E-05 1.217869992E-05 -9.889465965E-06 3.129219439E-05 2.975296063E-05-2.828453223E-05-1.314972925E-05 4.327201480E-05-6.032653338E-05 2.473642796E-05-4.332305455E-05-5.250449128E-06 7.582882437E-06-5.931930228E-07-4.141522848E-05 4.167832646E-06-2.675441890E-05 -3.903557618E-05-7.805502833E-06-1.119372558E-05 4.741611608E-02-3.627716931E-04 7.109365842E-03 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.895927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 8236.0 SECONDS ( 137.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 14799.6 SECONDS ( 246.7 MIN) CPU UTILIZATION: STEP = 129.81%, TOTAL = 55.65% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.97842E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6276 - H 21 X, SHELL 98, AO 243 0.6276 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5999 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5652 - C 3 XY, SHELL 18, AO 67 0.5632 - H 13 Y, SHELL 66, AO 196 0.5632 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5535 - C 12 XY, SHELL 62, AO 189 0.5352 - C 4 XY, SHELL 24, AO 90 0.5352 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4475 - H 13 Z, SHELL 66, AO 197 0.4475 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4179 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4122 - C 4 Y, SHELL 20, AO 73 0.4122 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4104 - C 3 X, SHELL 14, AO 49 0.4101 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4083 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3128 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3113 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3029 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2958 - C 3 YZ, SHELL 18, AO 69 0.2911 - H 20 Z, SHELL 94, AO 239 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2892 - H 19 Z, SHELL 90, AO 233 0.2891 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2478 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2411 - C 4 YZ, SHELL 24, AO 92 0.2411 - C 2 YZ, SHELL 12, AO 46 0.2401 - C 12 XZ, SHELL 62, AO 190 0.2191 - H 11 X, SHELL 56, AO 166 0.2187 - C 3 XZ, SHELL 18, AO 68 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2051 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2013 - C 12 YZ, SHELL 62, AO 191 0.2005 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1969 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1461 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1346 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1172 - C 3 YY, SHELL 18, AO 65 0.1160 - C 12 XX, SHELL 62, AO 186 0.1105 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1099 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1025 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9555E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8024E-01 - C 4 Z, SHELL 21, AO 78 0.8023E-01 - C 2 Z, SHELL 9, AO 32 0.7925E-01 - C 3 Z, SHELL 15, AO 55 0.7710E-01 - C 6 S, SHELL 33, AO 121 0.7690E-01 - C 3 X, SHELL 15, AO 53 0.7639E-01 - C 5 S, SHELL 27, AO 98 0.7639E-01 - C 1 S, SHELL 3, AO 6 0.7527E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7272E-01 - C 4 Y, SHELL 21, AO 77 0.7272E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.6961E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6848E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6503E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6161E-01 - C 12 Y, SHELL 59, AO 176 0.3085E-01 - C 12 Y, SHELL 60, AO 180 0.2817E-01 - H 19 S, SHELL 88, AO 229 0.2817E-01 - H 21 S, SHELL 96, AO 241 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2319E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2264E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2198E-01 - H 16 S, SHELL 76, AO 211 0.2198E-01 - H 8 S, SHELL 42, AO 146 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2143E-01 - C 12 Y, SHELL 61, AO 184 0.2125E-01 - C 12 Z, SHELL 60, AO 181 0.2115E-01 - C 12 X, SHELL 60, AO 179 0.1965E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1497E-01 - C 4 X, SHELL 22, AO 80 0.1496E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1360E-01 - C 6 Z, SHELL 34, AO 128 0.1349E-01 - C 5 Z, SHELL 28, AO 105 0.1349E-01 - C 1 Z, SHELL 4, AO 13 0.1306E-01 - C 1 Y, SHELL 4, AO 12 0.1306E-01 - C 5 Y, SHELL 28, AO 104 0.1242E-01 - C 4 Z, SHELL 22, AO 82 0.1242E-01 - C 2 Z, SHELL 10, AO 36 0.1211E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1031E-01 - H 19 S, SHELL 89, AO 230 0.1031E-01 - H 21 S, SHELL 97, AO 242 0.9571E-02 - C 3 X, SHELL 16, AO 57 0.9433E-02 - C 3 Z, SHELL 16, AO 59 0.8617E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8244E-02 - H 7 S, SHELL 39, AO 141 0.8244E-02 - H 15 S, SHELL 73, AO 206 0.7620E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5903E-02 - H 11 S, SHELL 55, AO 165 0.5850E-02 - H 8 S, SHELL 43, AO 147 0.5850E-02 - H 16 S, SHELL 77, AO 212 0.5230E-02 - C 6 X, SHELL 35, AO 130 0.4798E-02 - C 12 Z, SHELL 61, AO 185 0.3643E-02 - C 12 S, SHELL 60, AO 178 0.2815E-02 - C 12 X, SHELL 61, AO 183 0.2295E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2154E-02 - C 5 S, SHELL 28, AO 102 0.2154E-02 - C 1 S, SHELL 4, AO 10 0.1955E-02 - C 1 X, SHELL 5, AO 15 0.1955E-02 - C 5 X, SHELL 29, AO 107 0.1762E-02 - C 3 S, SHELL 16, AO 56 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1195E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9738E-03 - C 3 X, SHELL 17, AO 61 0.9187E-03 - C 4 Z, SHELL 23, AO 86 0.9186E-03 - C 2 Z, SHELL 11, AO 40 0.8585E-03 - C 6 Y, SHELL 35, AO 131 0.6844E-03 - C 3 Z, SHELL 17, AO 63 0.5928E-03 - C 3 Y, SHELL 17, AO 62 0.1310E-03 - C 12 S, SHELL 61, AO 182 0.4315E-04 - C 4 S, SHELL 23, AO 83 0.4315E-04 - C 2 S, SHELL 11, AO 37 0.4308E-04 - C 5 S, SHELL 29, AO 106 0.4308E-04 - C 1 S, SHELL 5, AO 14 0.4091E-04 - C 6 S, SHELL 35, AO 129 0.3103E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350389258 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.03 , TOTAL = 8246.1 SECONDS ( 137.4 MIN) WALL CLOCK TIME: STEP = 10.74 , TOTAL = 14810.4 SECONDS ( 246.8 MIN) CPU UTILIZATION: STEP = 93.40%, TOTAL = 55.68% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304987724 -273.304987724 0.003445423 0.000528430 0.000000000 1.000000000 2 1 0 -273.305001794 -0.000014070 0.003325537 0.000110744 0.000000000 1.000000000 3 2 0 -273.305003023 -0.000001229 0.000318928 0.000025777 0.000000000 1.000000000 4 3 0 -273.305003081 -0.000000058 0.000121933 0.000008125 0.000000000 1.000000000 5 4 0 -273.305003087 -0.000000006 0.000057790 0.000002256 0.000000000 1.000000000 6 5 0 -273.305003087 0.000000000 0.000008757 0.000000605 0.000000000 1.000000000 7 6 0 -273.305003087 0.000000000 0.000002190 0.000000212 0.000000000 1.000000000 8 7 0 -273.305003087 0.000000000 0.000000830 0.000000060 0.000000000 1.000000000 9 8 0 -273.305003087 0.000000000 0.000000124 0.000000014 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.02 SECONDS ( 1.89 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050030875 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.10 , TOTAL = 8263.2 SECONDS ( 137.7 MIN) WALL CLOCK TIME: STEP = 17.97 , TOTAL = 14828.3 SECONDS ( 247.1 MIN) CPU UTILIZATION: STEP = 95.14%, TOTAL = 55.73% Smallest alpha-alpha delta epsilon is: 0.48882793 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050030875 E(1)= 0.0 E(2)= -1.0719021392 E(MP2)= -274.3769052267 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.81 , TOTAL = 8292.0 SECONDS ( 138.2 MIN) WALL CLOCK TIME: STEP = 27.69 , TOTAL = 14856.0 SECONDS ( 247.6 MIN) CPU UTILIZATION: STEP = 104.05%, TOTAL = 55.82% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.62 , TOTAL = 8317.6 SECONDS ( 138.6 MIN) WALL CLOCK TIME: STEP = 22.33 , TOTAL = 14878.4 SECONDS ( 248.0 MIN) CPU UTILIZATION: STEP = 114.72%, TOTAL = 55.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8317.7 SECONDS ( 138.6 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 14878.5 SECONDS ( 248.0 MIN) CPU UTILIZATION: STEP = 95.22%, TOTAL = 55.90% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.43 , TOTAL = 8339.2 SECONDS ( 139.0 MIN) WALL CLOCK TIME: STEP = 21.06 , TOTAL = 14899.6 SECONDS ( 248.3 MIN) CPU UTILIZATION: STEP = 101.78%, TOTAL = 55.97% $VIB IVIB= 2 IATOM= 3 ICOORD= 1 E= -274.3769052267 -1.168033914E-04 2.171501122E-04-1.971642604E-04 8.795384366E-04-5.627167159E-05 8.875200441E-05-5.664791800E-03 1.520698706E-06 4.780485455E-04 8.813552447E-04 6.344471213E-05 9.965497821E-05-1.181146880E-04-2.269993061E-04-1.879163529E-04 1.233306682E-04 1.127908612E-05 4.318892976E-05 8.591633375E-05 1.848101015E-05 -3.230263660E-05-4.465007460E-06-2.567318647E-05 3.060121420E-05 3.460763689E-05 -2.964344776E-04 1.667370741E-04-4.970248474E-05 5.337517953E-05-2.702631887E-05 1.899365683E-03-4.842493768E-06-1.250160741E-03 1.894111892E-03-8.488210600E-06 5.532572034E-04 3.595532179E-05 2.987657934E-04 1.636276890E-04-4.503772285E-05 -5.137252267E-05-2.538722116E-05 8.728792255E-05-1.909883237E-05-3.540202069E-05 -5.354649953E-06 2.365130706E-05 3.128579446E-05-2.461124366E-05 8.273655330E-07 4.638165183E-05-6.429300166E-05-1.961039359E-06-5.042718945E-05-1.301267595E-05 1.272466671E-05-1.224716226E-05 1.965846890E-04 3.836193498E-07 1.275535546E-04 -1.186716361E-05-1.046181012E-05-1.105473538E-05 4.478777884E-02-1.743680561E-04 7.628066997E-03 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 -0.009906 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8339.2 SECONDS ( 139.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 14899.6 SECONDS ( 248.3 MIN) CPU UTILIZATION: STEP = 89.62%, TOTAL = 55.97% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98548E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6283 - H 19 X, SHELL 90, AO 231 0.6277 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5631 - H 13 Y, SHELL 66, AO 196 0.5627 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5561 - H 14 X, SHELL 70, AO 201 0.5556 - H 10 X, SHELL 52, AO 160 0.5545 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5366 - C 4 XY, SHELL 24, AO 90 0.5348 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4475 - H 13 Z, SHELL 66, AO 197 0.4471 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4171 - C 4 X, SHELL 20, AO 72 0.4169 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4126 - C 4 Y, SHELL 20, AO 73 0.4116 - C 2 Y, SHELL 8, AO 27 0.4116 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4110 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4108 - C 2 Z, SHELL 8, AO 28 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 15 Z, SHELL 74, AO 209 0.3066 - H 7 Z, SHELL 40, AO 144 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 14 Z, SHELL 70, AO 203 0.3055 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2913 - C 4 XZ, SHELL 24, AO 91 0.2912 - H 20 Z, SHELL 94, AO 239 0.2910 - C 2 XZ, SHELL 12, AO 45 0.2894 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 4 YZ, SHELL 24, AO 92 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2392 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1929 - H 14 Y, SHELL 70, AO 202 0.1927 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1596 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1345 - C 4 ZZ, SHELL 24, AO 89 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1340 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1108 - C 4 YY, SHELL 24, AO 88 0.1106 - C 12 YY, SHELL 62, AO 187 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1101 - C 2 YY, SHELL 12, AO 42 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.9529E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 5 Z, SHELL 27, AO 101 0.8154E-01 - C 1 Z, SHELL 3, AO 9 0.8057E-01 - C 4 Z, SHELL 21, AO 78 0.7984E-01 - C 2 Z, SHELL 9, AO 32 0.7869E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7310E-01 - C 4 Y, SHELL 21, AO 77 0.7219E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6943E-01 - C 4 X, SHELL 21, AO 76 0.6933E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2267E-01 - H 14 S, SHELL 68, AO 199 0.2264E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - H 13 S, SHELL 64, AO 193 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2151E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1506E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1492E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1311E-01 - C 5 Y, SHELL 28, AO 104 0.1308E-01 - C 1 Y, SHELL 4, AO 12 0.1245E-01 - C 4 Z, SHELL 22, AO 82 0.1237E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1125E-01 - C 4 Y, SHELL 22, AO 81 0.1117E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9434E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8250E-02 - H 15 S, SHELL 73, AO 206 0.8241E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6780E-02 - H 13 S, SHELL 65, AO 194 0.6760E-02 - H 9 S, SHELL 47, AO 153 0.6618E-02 - H 14 S, SHELL 69, AO 200 0.6607E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5854E-02 - H 16 S, SHELL 77, AO 212 0.5849E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2178E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2152E-02 - C 2 S, SHELL 10, AO 33 0.1954E-02 - C 5 X, SHELL 29, AO 107 0.1950E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1609E-02 - C 4 X, SHELL 23, AO 84 0.1597E-02 - C 2 X, SHELL 11, AO 38 0.1249E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1084E-02 - C 5 Z, SHELL 29, AO 109 0.1081E-02 - C 1 Z, SHELL 5, AO 17 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9222E-03 - C 4 Z, SHELL 23, AO 86 0.9091E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4361E-04 - C 4 S, SHELL 23, AO 83 0.4306E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4282E-04 - C 2 S, SHELL 11, AO 37 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350847232 70199 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.14 , TOTAL = 8349.3 SECONDS ( 139.2 MIN) WALL CLOCK TIME: STEP = 10.23 , TOTAL = 14909.8 SECONDS ( 248.5 MIN) CPU UTILIZATION: STEP = 99.11%, TOTAL = 56.00% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305038113 -273.305038113 0.032997426 0.000587964 0.000000000 1.000000000 2 1 0 -273.305051612 -0.000013499 0.006954554 0.000087062 0.000000000 1.000000000 3 2 0 -273.305052586 -0.000000974 0.001339698 0.000028534 0.000000000 1.000000000 4 3 0 -273.305052635 -0.000000050 0.000416443 0.000007292 0.000000000 1.000000000 5 4 0 -273.305052640 -0.000000004 0.000061828 0.000001575 0.000000000 1.000000000 6 5 0 -273.305052640 0.000000000 0.000013377 0.000000476 0.000000000 1.000000000 7 6 0 -273.305052640 0.000000000 0.000008614 0.000000104 0.000000000 1.000000000 8 7 0 -273.305052640 0.000000000 0.000001355 0.000000036 0.000000000 1.000000000 9 8 0 -273.305052640 0.000000000 0.000000617 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.10 SECONDS ( 1.90 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050526399 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.18 , TOTAL = 8366.5 SECONDS ( 139.4 MIN) WALL CLOCK TIME: STEP = 18.60 , TOTAL = 14928.4 SECONDS ( 248.8 MIN) CPU UTILIZATION: STEP = 92.33%, TOTAL = 56.04% Smallest alpha-alpha delta epsilon is: 0.48863867 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050526399 E(1)= 0.0 E(2)= -1.0718569141 E(MP2)= -274.3769095539 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.50 , TOTAL = 8395.0 SECONDS ( 139.9 MIN) WALL CLOCK TIME: STEP = 27.85 , TOTAL = 14956.3 SECONDS ( 249.3 MIN) CPU UTILIZATION: STEP = 102.34%, TOTAL = 56.13% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.49 , TOTAL = 8419.5 SECONDS ( 140.3 MIN) WALL CLOCK TIME: STEP = 22.79 , TOTAL = 14979.1 SECONDS ( 249.7 MIN) CPU UTILIZATION: STEP = 107.47%, TOTAL = 56.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8419.7 SECONDS ( 140.3 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 14979.2 SECONDS ( 249.7 MIN) CPU UTILIZATION: STEP = 96.00%, TOTAL = 56.21% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.56 , TOTAL = 8441.2 SECONDS ( 140.7 MIN) WALL CLOCK TIME: STEP = 21.07 , TOTAL = 15000.3 SECONDS ( 250.0 MIN) CPU UTILIZATION: STEP = 102.32%, TOTAL = 56.27% $VIB IVIB= 2 IATOM= 3 ICOORD= 2 E= -274.3769095539 -3.887666908E-05 8.776238334E-06-1.222246979E-04-2.327440379E-05 1.566250462E-03 -4.431111321E-04-9.621044935E-05-4.779294278E-03-8.436693832E-06 1.530581113E-04 1.482566989E-03 5.289568771E-04-1.242909172E-04-3.921008521E-05-9.317002663E-06 1.344216973E-04 1.330554537E-06 2.725008232E-05 4.007108476E-05 5.852058837E-06 3.211892209E-05-1.246446405E-05-3.173755958E-05 2.893416692E-05 1.585913091E-05 -4.584315213E-06-2.141022854E-05-8.978142077E-05 2.487236632E-04-1.765147936E-04 1.473929750E-05 4.641587424E-04 8.075391254E-06 1.702332044E-04 7.614809588E-04 3.666123670E-05-9.326740590E-06 5.425883965E-05-2.110548150E-05-1.854268754E-05 2.221027196E-04 1.632147657E-04 6.787089804E-05-2.662955962E-05-1.062712081E-05 -2.110081979E-06 3.109523980E-05 2.569897987E-05-2.285071688E-05 3.798894775E-06 4.863333482E-05-6.326864454E-05 5.241913820E-06-5.128929371E-05-2.775357482E-04 1.115708401E-05-1.413736128E-04-3.232791127E-05 8.227867799E-06-1.910619574E-05 2.146074305E-04 6.433570953E-06 1.249724973E-04 4.794557305E-02-1.467535423E-03 8.837846379E-03 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.151555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8441.2 SECONDS ( 140.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 15000.3 SECONDS ( 250.0 MIN) CPU UTILIZATION: STEP = 77.95%, TOTAL = 56.27% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.99341E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6275 - H 21 X, SHELL 98, AO 243 0.6275 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5962 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5666 - C 3 XY, SHELL 18, AO 67 0.5633 - H 13 Y, SHELL 66, AO 196 0.5632 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5539 - C 12 XY, SHELL 62, AO 189 0.5366 - C 4 XY, SHELL 24, AO 90 0.5365 - C 2 XY, SHELL 12, AO 44 0.5186 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4474 - H 13 Z, SHELL 66, AO 197 0.4474 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4182 - C 12 Z, SHELL 58, AO 173 0.4171 - C 2 X, SHELL 8, AO 26 0.4171 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4127 - C 4 Y, SHELL 20, AO 73 0.4127 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 3 X, SHELL 14, AO 49 0.4101 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4091 - C 3 Y, SHELL 14, AO 50 0.4089 - C 6 Y, SHELL 32, AO 119 0.4079 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3128 - H 20 S, SHELL 91, AO 234 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3093 - H 14 S, SHELL 67, AO 198 0.3093 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3063 - H 9 S, SHELL 45, AO 151 0.3058 - H 16 S, SHELL 75, AO 210 0.3058 - H 8 S, SHELL 41, AO 145 0.3057 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3016 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2977 - C 3 YZ, SHELL 18, AO 69 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2912 - H 20 Z, SHELL 94, AO 239 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2420 - H 11 Z, SHELL 56, AO 168 0.2418 - C 4 YZ, SHELL 24, AO 92 0.2418 - C 2 YZ, SHELL 12, AO 46 0.2409 - C 12 XZ, SHELL 62, AO 190 0.2159 - C 3 XZ, SHELL 18, AO 68 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2133 - H 11 X, SHELL 56, AO 166 0.2085 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2013 - C 12 YZ, SHELL 62, AO 191 0.2005 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1596 - H 9 X, SHELL 48, AO 154 0.1596 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1344 - C 4 ZZ, SHELL 24, AO 89 0.1344 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1180 - C 3 YY, SHELL 18, AO 65 0.1161 - C 12 XX, SHELL 62, AO 186 0.1108 - C 2 YY, SHELL 12, AO 42 0.1108 - C 4 YY, SHELL 24, AO 88 0.1106 - C 12 YY, SHELL 62, AO 187 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1094 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 5 XX, SHELL 30, AO 110 0.1034 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9662E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9032E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8033E-01 - C 4 Z, SHELL 21, AO 78 0.8032E-01 - C 2 Z, SHELL 9, AO 32 0.7857E-01 - C 3 Z, SHELL 15, AO 55 0.7716E-01 - C 6 S, SHELL 33, AO 121 0.7648E-01 - C 5 S, SHELL 27, AO 98 0.7648E-01 - C 1 S, SHELL 3, AO 6 0.7576E-01 - C 3 X, SHELL 15, AO 53 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7308E-01 - C 4 Y, SHELL 21, AO 77 0.7308E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.6974E-01 - C 12 X, SHELL 59, AO 175 0.6942E-01 - C 4 X, SHELL 21, AO 76 0.6942E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6830E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6520E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6161E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2817E-01 - H 19 S, SHELL 88, AO 229 0.2817E-01 - H 21 S, SHELL 96, AO 241 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2267E-01 - H 14 S, SHELL 68, AO 199 0.2267E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2202E-01 - H 16 S, SHELL 76, AO 211 0.2202E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - H 13 S, SHELL 64, AO 193 0.2155E-01 - H 9 S, SHELL 46, AO 152 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2136E-01 - C 12 Z, SHELL 60, AO 181 0.2122E-01 - C 12 X, SHELL 60, AO 179 0.1917E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1365E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1313E-01 - C 1 Y, SHELL 4, AO 12 0.1313E-01 - C 5 Y, SHELL 28, AO 104 0.1242E-01 - C 4 Z, SHELL 22, AO 82 0.1242E-01 - C 2 Z, SHELL 10, AO 36 0.1235E-01 - C 3 Y, SHELL 16, AO 58 0.1127E-01 - C 2 Y, SHELL 10, AO 35 0.1127E-01 - C 4 Y, SHELL 22, AO 81 0.1030E-01 - H 19 S, SHELL 89, AO 230 0.1030E-01 - H 21 S, SHELL 97, AO 242 0.9623E-02 - C 3 X, SHELL 16, AO 57 0.9488E-02 - C 3 Z, SHELL 16, AO 59 0.8663E-02 - H 20 S, SHELL 93, AO 236 0.8333E-02 - H 18 S, SHELL 85, AO 224 0.8244E-02 - H 7 S, SHELL 39, AO 141 0.8244E-02 - H 15 S, SHELL 73, AO 206 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 13 S, SHELL 65, AO 194 0.6772E-02 - H 9 S, SHELL 47, AO 153 0.6615E-02 - H 14 S, SHELL 69, AO 200 0.6615E-02 - H 10 S, SHELL 51, AO 159 0.5853E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3673E-02 - C 12 S, SHELL 60, AO 178 0.2833E-02 - C 12 X, SHELL 61, AO 183 0.2304E-02 - C 6 S, SHELL 34, AO 125 0.2178E-02 - C 4 S, SHELL 22, AO 79 0.2178E-02 - C 2 S, SHELL 10, AO 33 0.2158E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1950E-02 - C 1 X, SHELL 5, AO 15 0.1950E-02 - C 5 X, SHELL 29, AO 107 0.1772E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 4 X, SHELL 23, AO 84 0.1605E-02 - C 2 X, SHELL 11, AO 38 0.1247E-02 - C 4 Y, SHELL 23, AO 85 0.1246E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1196E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9928E-03 - C 3 X, SHELL 17, AO 61 0.9161E-03 - C 4 Z, SHELL 23, AO 86 0.9160E-03 - C 2 Z, SHELL 11, AO 40 0.8583E-03 - C 6 Y, SHELL 35, AO 131 0.6929E-03 - C 3 Z, SHELL 17, AO 63 0.6092E-03 - C 3 Y, SHELL 17, AO 62 0.1327E-03 - C 12 S, SHELL 61, AO 182 0.4352E-04 - C 4 S, SHELL 23, AO 83 0.4351E-04 - C 2 S, SHELL 11, AO 37 0.4298E-04 - C 5 S, SHELL 29, AO 106 0.4298E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3125E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350320223 70094 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.02 , TOTAL = 8451.3 SECONDS ( 140.9 MIN) WALL CLOCK TIME: STEP = 10.17 , TOTAL = 15010.5 SECONDS ( 250.2 MIN) CPU UTILIZATION: STEP = 98.43%, TOTAL = 56.30% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305073122 -273.305073122 0.010314991 0.000476062 0.000000000 1.000000000 2 1 0 -273.305086421 -0.000013299 0.001339820 0.000104504 0.000000000 1.000000000 3 2 0 -273.305087535 -0.000001114 0.000353257 0.000022883 0.000000000 1.000000000 4 3 0 -273.305087587 -0.000000053 0.000067712 0.000008193 0.000000000 1.000000000 5 4 0 -273.305087594 -0.000000006 0.000034988 0.000002229 0.000000000 1.000000000 6 5 0 -273.305087594 0.000000000 0.000004620 0.000000481 0.000000000 1.000000000 7 6 0 -273.305087594 0.000000000 0.000001670 0.000000177 0.000000000 1.000000000 8 7 0 -273.305087594 0.000000000 0.000000517 0.000000044 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.46 SECONDS ( 2.06 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050875943 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.58 , TOTAL = 8467.8 SECONDS ( 141.1 MIN) WALL CLOCK TIME: STEP = 15.96 , TOTAL = 15026.5 SECONDS ( 250.4 MIN) CPU UTILIZATION: STEP = 103.89%, TOTAL = 56.35% Smallest alpha-alpha delta epsilon is: 0.48819609 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050875943 E(1)= 0.0 E(2)= -1.0718189114 E(MP2)= -274.3769065056 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.89 , TOTAL = 8496.7 SECONDS ( 141.6 MIN) WALL CLOCK TIME: STEP = 27.87 , TOTAL = 15054.3 SECONDS ( 250.9 MIN) CPU UTILIZATION: STEP = 103.65%, TOTAL = 56.44% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.21 , TOTAL = 8520.9 SECONDS ( 142.0 MIN) WALL CLOCK TIME: STEP = 22.08 , TOTAL = 15076.4 SECONDS ( 251.3 MIN) CPU UTILIZATION: STEP = 109.65%, TOTAL = 56.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8521.1 SECONDS ( 142.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 15076.6 SECONDS ( 251.3 MIN) CPU UTILIZATION: STEP = 97.96%, TOTAL = 56.52% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.39 , TOTAL = 8542.5 SECONDS ( 142.4 MIN) WALL CLOCK TIME: STEP = 21.14 , TOTAL = 15097.7 SECONDS ( 251.6 MIN) CPU UTILIZATION: STEP = 101.19%, TOTAL = 56.58% $VIB IVIB= 2 IATOM= 3 ICOORD= 3 E= -274.3769065056 -7.650237741E-05-2.112329946E-04 1.098811510E-04 1.205475307E-04-4.744094154E-04 1.190022024E-03 4.840766117E-04 5.103316583E-06-5.450206847E-03 1.236622146E-04 4.818751101E-04 1.196582652E-03-7.829771074E-05 2.001941023E-04 1.193666209E-04 1.487253679E-04 8.286186490E-06 1.256545130E-05 2.334620958E-05 1.876727440E-05 4.548657581E-05 1.975693228E-06-3.004546602E-05 1.564718794E-05 9.615581564E-06 -1.348688093E-04 6.709233240E-05-6.790195233E-05 1.754621716E-04-1.083797968E-04 -1.299442470E-03-4.475511680E-06 1.618948680E-03 6.384365116E-04-8.780089076E-06 1.125005307E-03 1.094906988E-05 1.372950610E-04 6.397115357E-05-6.309267896E-05 -1.732392932E-04-1.067114991E-04 2.475948775E-05-1.939201682E-05 4.238726214E-05 1.239138610E-06 2.797719420E-05 1.627730612E-05-2.019666964E-05 8.485153774E-07 4.870320706E-05-6.137482995E-05-2.053661558E-06-5.798845180E-05 1.514854947E-04 1.923949660E-05 9.870186986E-05-2.246561280E-04 3.852714794E-07-1.473206157E-04 1.526459044E-04-1.693644221E-05 9.996842845E-05 4.776547078E-02-1.693767949E-04 5.573801295E-03 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.174723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8542.5 SECONDS ( 142.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 15097.7 SECONDS ( 251.6 MIN) CPU UTILIZATION: STEP = 88.50%, TOTAL = 56.58% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98937E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5975 - H 11 Y, SHELL 56, AO 167 0.5771 - H 20 Y, SHELL 94, AO 238 0.5669 - C 3 XY, SHELL 18, AO 67 0.5654 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5577 - H 16 Y, SHELL 78, AO 214 0.5568 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5545 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5391 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5181 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4704 - H 16 Z, SHELL 78, AO 215 0.4523 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4182 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4169 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4146 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4126 - C 5 Z, SHELL 26, AO 97 0.4121 - C 2 Y, SHELL 8, AO 27 0.4119 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4109 - C 5 Y, SHELL 26, AO 96 0.4107 - C 4 Z, SHELL 20, AO 74 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3091 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3073 - H 13 S, SHELL 63, AO 192 0.3067 - H 7 Z, SHELL 40, AO 144 0.3065 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 10 Z, SHELL 52, AO 162 0.3045 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2952 - C 5 XZ, SHELL 30, AO 114 0.2947 - C 3 YZ, SHELL 18, AO 69 0.2921 - C 4 XZ, SHELL 24, AO 91 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2440 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2396 - C 4 YZ, SHELL 24, AO 92 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2013 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1921 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1625 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1370 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1337 - C 4 ZZ, SHELL 24, AO 89 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1103 - C 5 YY, SHELL 30, AO 111 0.1102 - C 4 YY, SHELL 24, AO 88 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 4 XX, SHELL 24, AO 87 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 2 XX, SHELL 12, AO 41 0.9519E-01 - C 3 Y, SHELL 15, AO 54 0.9455E-01 - C 6 Y, SHELL 33, AO 123 0.9027E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8101E-01 - C 5 Z, SHELL 27, AO 101 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7985E-01 - C 4 Z, SHELL 21, AO 78 0.7866E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7704E-01 - C 3 X, SHELL 15, AO 53 0.7646E-01 - C 1 S, SHELL 3, AO 6 0.7642E-01 - C 5 S, SHELL 27, AO 98 0.7536E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7239E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7213E-01 - C 5 Y, SHELL 27, AO 100 0.7046E-01 - C 4 X, SHELL 21, AO 76 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6836E-01 - C 3 S, SHELL 15, AO 52 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6708E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3086E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2817E-01 - H 19 S, SHELL 88, AO 229 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2262E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2199E-01 - H 16 S, SHELL 76, AO 211 0.2190E-01 - H 13 S, SHELL 64, AO 193 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1658E-01 - C 5 X, SHELL 28, AO 103 0.1513E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1344E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1307E-01 - C 5 Y, SHELL 28, AO 104 0.1242E-01 - C 2 Z, SHELL 10, AO 36 0.1230E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1111E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9722E-02 - C 3 X, SHELL 16, AO 57 0.9423E-02 - C 3 Z, SHELL 16, AO 59 0.8637E-02 - H 20 S, SHELL 93, AO 236 0.8329E-02 - H 18 S, SHELL 85, AO 224 0.8260E-02 - H 15 S, SHELL 73, AO 206 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.7625E-02 - H 17 S, SHELL 81, AO 218 0.6827E-02 - H 13 S, SHELL 65, AO 194 0.6774E-02 - H 9 S, SHELL 47, AO 153 0.6628E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5887E-02 - H 11 S, SHELL 55, AO 165 0.5854E-02 - H 16 S, SHELL 77, AO 212 0.5853E-02 - H 8 S, SHELL 43, AO 147 0.5214E-02 - C 6 X, SHELL 35, AO 130 0.4864E-02 - C 12 Z, SHELL 61, AO 185 0.3682E-02 - C 12 S, SHELL 60, AO 178 0.2856E-02 - C 12 X, SHELL 61, AO 183 0.2305E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2161E-02 - C 4 S, SHELL 22, AO 79 0.2160E-02 - C 1 S, SHELL 4, AO 10 0.2144E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1943E-02 - C 5 X, SHELL 29, AO 107 0.1762E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1234E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 4 Y, SHELL 23, AO 85 0.1227E-02 - C 5 Y, SHELL 29, AO 108 0.1199E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1071E-02 - C 5 Z, SHELL 29, AO 109 0.9964E-03 - C 3 X, SHELL 17, AO 61 0.9152E-03 - C 2 Z, SHELL 11, AO 40 0.9012E-03 - C 4 Z, SHELL 23, AO 86 0.8581E-03 - C 6 Y, SHELL 35, AO 131 0.6933E-03 - C 3 Z, SHELL 17, AO 63 0.5951E-03 - C 3 Y, SHELL 17, AO 62 0.1338E-03 - C 12 S, SHELL 61, AO 182 0.4324E-04 - C 2 S, SHELL 11, AO 37 0.4314E-04 - C 4 S, SHELL 23, AO 83 0.4313E-04 - C 1 S, SHELL 5, AO 14 0.4277E-04 - C 5 S, SHELL 29, AO 106 0.4100E-04 - C 6 S, SHELL 35, AO 129 0.3108E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350435274 70117 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.08 , TOTAL = 8552.6 SECONDS ( 142.5 MIN) WALL CLOCK TIME: STEP = 10.20 , TOTAL = 15107.9 SECONDS ( 251.8 MIN) CPU UTILIZATION: STEP = 98.84%, TOTAL = 56.61% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304999048 -273.304999048 0.003077973 0.000308846 0.000000000 1.000000000 2 1 0 -273.305012640 -0.000013592 0.006268017 0.000077875 0.000000000 1.000000000 3 2 0 -273.305013937 -0.000001297 0.000445942 0.000022667 0.000000000 1.000000000 4 3 0 -273.305013992 -0.000000055 0.000305285 0.000008115 0.000000000 1.000000000 5 4 0 -273.305013999 -0.000000007 0.000108262 0.000001226 0.000000000 1.000000000 6 5 0 -273.305013999 0.000000000 0.000004403 0.000000371 0.000000000 1.000000000 7 6 0 -273.305013999 0.000000000 0.000007512 0.000000161 0.000000000 1.000000000 8 7 0 -273.305013999 0.000000000 0.000002084 0.000000028 0.000000000 1.000000000 9 8 0 -273.305013999 0.000000000 0.000000168 0.000000008 0.000000000 1.000000000 10 9 0 -273.305013999 0.000000000 0.000000225 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 19.87 SECONDS ( 1.99 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050139992 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.97 , TOTAL = 8572.6 SECONDS ( 142.9 MIN) WALL CLOCK TIME: STEP = 20.89 , TOTAL = 15128.8 SECONDS ( 252.1 MIN) CPU UTILIZATION: STEP = 95.58%, TOTAL = 56.66% Smallest alpha-alpha delta epsilon is: 0.48913319 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050139992 E(1)= 0.0 E(2)= -1.0718930128 E(MP2)= -274.3769070120 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.05 , TOTAL = 8600.6 SECONDS ( 143.3 MIN) WALL CLOCK TIME: STEP = 27.74 , TOTAL = 15156.6 SECONDS ( 252.6 MIN) CPU UTILIZATION: STEP = 101.10%, TOTAL = 56.75% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.12 , TOTAL = 8624.7 SECONDS ( 143.7 MIN) WALL CLOCK TIME: STEP = 21.47 , TOTAL = 15178.0 SECONDS ( 253.0 MIN) CPU UTILIZATION: STEP = 112.34%, TOTAL = 56.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 8624.9 SECONDS ( 143.7 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 15178.2 SECONDS ( 253.0 MIN) CPU UTILIZATION: STEP = 107.46%, TOTAL = 56.82% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.48 , TOTAL = 8646.4 SECONDS ( 144.1 MIN) WALL CLOCK TIME: STEP = 21.07 , TOTAL = 15199.3 SECONDS ( 253.3 MIN) CPU UTILIZATION: STEP = 101.97%, TOTAL = 56.89% $VIB IVIB= 2 IATOM= 4 ICOORD= 1 E= -274.3769070120 -7.431129994E-05 2.740568262E-05-6.944997419E-05 4.854516908E-05 1.446778401E-06 4.473838647E-05 7.145427800E-04 8.906966737E-05 2.022158273E-06-5.458044825E-03 8.993862087E-05-3.497917241E-04 1.224315634E-03-2.485728551E-05-6.497423190E-04 1.049859436E-04 3.612489434E-05 3.861795813E-05 5.251010140E-05 1.244095288E-05 1.180017219E-05-8.114366212E-06-3.316528684E-05 2.609527149E-05 3.645306341E-06 -3.703139963E-05-2.057731551E-05-5.830195318E-05 3.736172179E-06 8.350768926E-07 -1.147648375E-05-2.159527466E-04-1.283598007E-04 2.151143277E-04 2.528486278E-04 2.316486016E-04 2.685943079E-03 1.134019723E-04 8.056839288E-04 4.899851776E-04 -3.333053131E-04 2.253549916E-04 2.713949548E-05-1.233522988E-05 6.126283717E-05 1.979945884E-04 4.240547864E-05-2.450713020E-04-3.079342073E-05-8.183477855E-06 6.131704903E-05-6.796784418E-05-2.324300664E-05-3.278517237E-05-4.391590634E-05 7.828434267E-06-1.567817093E-05-3.774316495E-05 5.692423887E-06-2.598829820E-05 2.594766180E-05 5.734040773E-06 2.806764608E-05 4.526899897E-02-6.101864181E-04 9.171979486E-03 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.369182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8646.4 SECONDS ( 144.1 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 15199.3 SECONDS ( 253.3 MIN) CPU UTILIZATION: STEP = 86.47%, TOTAL = 56.89% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.97227E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 19 X, SHELL 90, AO 231 0.6280 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5972 - H 11 Y, SHELL 56, AO 167 0.5771 - H 20 Y, SHELL 94, AO 238 0.5651 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5613 - H 13 Y, SHELL 66, AO 196 0.5585 - H 14 X, SHELL 70, AO 201 0.5579 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5558 - H 10 X, SHELL 52, AO 160 0.5545 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5542 - H 15 X, SHELL 74, AO 207 0.5540 - H 7 X, SHELL 40, AO 142 0.5357 - C 2 XY, SHELL 12, AO 44 0.5354 - C 4 XY, SHELL 24, AO 90 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4182 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4169 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 2 Y, SHELL 8, AO 27 0.4115 - C 4 Y, SHELL 20, AO 73 0.4112 - C 2 Z, SHELL 8, AO 28 0.4111 - C 3 X, SHELL 14, AO 49 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4077 - C 3 Y, SHELL 14, AO 50 0.4071 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 18 S, SHELL 83, AO 222 0.3113 - H 7 S, SHELL 37, AO 139 0.3113 - H 15 S, SHELL 71, AO 204 0.3105 - H 14 Z, SHELL 70, AO 203 0.3101 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 15 Z, SHELL 74, AO 209 0.3067 - H 7 Z, SHELL 40, AO 144 0.3064 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 10 Z, SHELL 52, AO 162 0.3022 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2928 - C 3 YZ, SHELL 18, AO 69 0.2913 - C 4 XZ, SHELL 24, AO 91 0.2912 - H 20 Z, SHELL 94, AO 239 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2437 - H 11 Z, SHELL 56, AO 168 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2416 - C 12 XZ, SHELL 62, AO 190 0.2414 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2180 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1953 - H 14 Y, SHELL 70, AO 202 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1597 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1340 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1166 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1104 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1102 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9458E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8154E-01 - C 5 Z, SHELL 27, AO 101 0.8057E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7833E-01 - C 3 Z, SHELL 15, AO 55 0.7711E-01 - C 6 S, SHELL 33, AO 121 0.7697E-01 - C 3 X, SHELL 15, AO 53 0.7642E-01 - C 5 S, SHELL 27, AO 98 0.7641E-01 - C 1 S, SHELL 3, AO 6 0.7542E-01 - C 4 S, SHELL 21, AO 75 0.7525E-01 - C 2 S, SHELL 9, AO 29 0.7289E-01 - C 4 Y, SHELL 21, AO 77 0.7263E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7014E-01 - C 12 X, SHELL 59, AO 175 0.6949E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6834E-01 - C 3 S, SHELL 15, AO 52 0.6725E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3085E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2299E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2219E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2157E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - C 12 Y, SHELL 61, AO 184 0.2152E-01 - H 9 S, SHELL 46, AO 152 0.2137E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1937E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1655E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1488E-01 - C 4 X, SHELL 22, AO 80 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1361E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1311E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1237E-01 - C 2 Z, SHELL 10, AO 36 0.1235E-01 - C 4 Z, SHELL 22, AO 82 0.1211E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1118E-01 - C 4 Y, SHELL 22, AO 81 0.1032E-01 - H 19 S, SHELL 89, AO 230 0.1032E-01 - H 21 S, SHELL 97, AO 242 0.9648E-02 - C 3 X, SHELL 16, AO 57 0.9400E-02 - C 3 Z, SHELL 16, AO 59 0.8652E-02 - H 20 S, SHELL 93, AO 236 0.8337E-02 - H 18 S, SHELL 85, AO 224 0.8241E-02 - H 7 S, SHELL 39, AO 141 0.8237E-02 - H 15 S, SHELL 73, AO 206 0.7623E-02 - H 17 S, SHELL 81, AO 218 0.6773E-02 - H 13 S, SHELL 65, AO 194 0.6769E-02 - H 9 S, SHELL 47, AO 153 0.6652E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5873E-02 - H 11 S, SHELL 55, AO 165 0.5853E-02 - H 16 S, SHELL 77, AO 212 0.5849E-02 - H 8 S, SHELL 43, AO 147 0.5231E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3682E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2300E-02 - C 6 S, SHELL 34, AO 125 0.2163E-02 - C 2 S, SHELL 10, AO 33 0.2155E-02 - C 4 S, SHELL 22, AO 79 0.2152E-02 - C 5 S, SHELL 28, AO 102 0.2152E-02 - C 1 S, SHELL 4, AO 10 0.1948E-02 - C 1 X, SHELL 5, AO 15 0.1948E-02 - C 5 X, SHELL 29, AO 107 0.1753E-02 - C 3 S, SHELL 16, AO 56 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1591E-02 - C 4 X, SHELL 23, AO 84 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1234E-02 - C 5 Y, SHELL 29, AO 108 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1084E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9859E-03 - C 3 X, SHELL 17, AO 61 0.9142E-03 - C 2 Z, SHELL 11, AO 40 0.9028E-03 - C 4 Z, SHELL 23, AO 86 0.8583E-03 - C 6 Y, SHELL 35, AO 131 0.6865E-03 - C 3 Z, SHELL 17, AO 63 0.5938E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4294E-04 - C 5 S, SHELL 29, AO 106 0.4292E-04 - C 1 S, SHELL 5, AO 14 0.4289E-04 - C 4 S, SHELL 23, AO 83 0.4101E-04 - C 6 S, SHELL 35, AO 129 0.3084E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350448238 70119 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.16 , TOTAL = 8656.5 SECONDS ( 144.3 MIN) WALL CLOCK TIME: STEP = 10.26 , TOTAL = 15209.5 SECONDS ( 253.5 MIN) CPU UTILIZATION: STEP = 99.00%, TOTAL = 56.92% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304986379 -273.304986379 0.002650006 0.000370326 0.000000000 1.000000000 2 1 0 -273.304999216 -0.000012837 0.004304265 0.000067926 0.000000000 1.000000000 3 2 0 -273.305000296 -0.000001080 0.000728161 0.000019135 0.000000000 1.000000000 4 3 0 -273.305000348 -0.000000052 0.000204056 0.000008194 0.000000000 1.000000000 5 4 0 -273.305000354 -0.000000006 0.000067070 0.000002214 0.000000000 1.000000000 6 5 0 -273.305000354 0.000000000 0.000009128 0.000000563 0.000000000 1.000000000 7 6 0 -273.305000354 0.000000000 0.000006041 0.000000157 0.000000000 1.000000000 8 7 0 -273.305000354 0.000000000 0.000001103 0.000000040 0.000000000 1.000000000 9 8 0 -273.305000354 0.000000000 0.000000170 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.61 SECONDS ( 2.07 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050003543 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.67 , TOTAL = 8675.2 SECONDS ( 144.6 MIN) WALL CLOCK TIME: STEP = 17.89 , TOTAL = 15227.4 SECONDS ( 253.8 MIN) CPU UTILIZATION: STEP = 104.40%, TOTAL = 56.97% Smallest alpha-alpha delta epsilon is: 0.48879680 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050003543 E(1)= 0.0 E(2)= -1.0719065952 E(MP2)= -274.3769069495 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.49 , TOTAL = 8703.7 SECONDS ( 145.1 MIN) WALL CLOCK TIME: STEP = 27.71 , TOTAL = 15255.1 SECONDS ( 254.3 MIN) CPU UTILIZATION: STEP = 102.78%, TOTAL = 57.05% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.52 , TOTAL = 8728.2 SECONDS ( 145.5 MIN) WALL CLOCK TIME: STEP = 21.93 , TOTAL = 15277.1 SECONDS ( 254.6 MIN) CPU UTILIZATION: STEP = 111.85%, TOTAL = 57.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8728.4 SECONDS ( 145.5 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 15277.2 SECONDS ( 254.6 MIN) CPU UTILIZATION: STEP = 96.22%, TOTAL = 57.13% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.45 , TOTAL = 8749.8 SECONDS ( 145.8 MIN) WALL CLOCK TIME: STEP = 21.13 , TOTAL = 15298.3 SECONDS ( 255.0 MIN) CPU UTILIZATION: STEP = 101.52%, TOTAL = 57.19% $VIB IVIB= 2 IATOM= 4 ICOORD= 2 E= -274.3769069495 -7.407487840E-05-6.987767229E-07-5.814510783E-05 9.244305957E-05 3.528393186E-04 1.932580083E-04-9.365219514E-06 1.539930434E-03 4.766645989E-04 1.685262969E-04 -5.390246860E-03 6.198472499E-04-7.540851478E-05 7.787753534E-04-5.949094705E-05 3.273531081E-04 3.430954263E-06-2.250860228E-04 4.990411540E-05 1.219993296E-05 1.793056545E-05-5.775902657E-06-3.064115444E-05 2.761193541E-05 4.723396196E-06 -4.212500687E-05-7.893930441E-06-5.941318893E-05 4.669544556E-05-3.996737320E-05 2.351464191E-05 8.002660182E-06 1.842498360E-05 2.089246327E-04 1.538383615E-05 6.811299058E-05 9.572804826E-05 5.196212693E-04-5.776606033E-06-3.817025105E-04 2.151782930E-03-1.185951805E-03-1.370657006E-04-2.845028522E-05 2.281422576E-04 -1.368052161E-05 3.615478030E-05 3.332189194E-05-1.879064847E-05-9.489220566E-06 5.404075401E-05-6.653385102E-05 5.215371455E-05-9.154692500E-05-4.563688317E-05 -5.880205939E-06-2.408263625E-05-4.011469453E-05-1.084513387E-06-1.979162176E-05 -4.355478515E-05-8.354607243E-06-1.962225927E-05 4.743984600E-02-2.176246554E-03 9.301305951E-03 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.509037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 8749.9 SECONDS ( 145.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 15298.4 SECONDS ( 255.0 MIN) CPU UTILIZATION: STEP = 105.65%, TOTAL = 57.19% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98259E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 19 X, SHELL 90, AO 231 0.6279 - H 21 X, SHELL 98, AO 243 0.6165 - H 18 Y, SHELL 86, AO 226 0.5968 - H 11 Y, SHELL 56, AO 167 0.5771 - H 20 Y, SHELL 94, AO 238 0.5653 - C 3 XY, SHELL 18, AO 67 0.5634 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5580 - H 8 Y, SHELL 44, AO 149 0.5558 - H 10 X, SHELL 52, AO 160 0.5545 - H 14 X, SHELL 70, AO 201 0.5544 - C 12 XY, SHELL 62, AO 189 0.5544 - H 15 X, SHELL 74, AO 207 0.5543 - C 6 XY, SHELL 36, AO 136 0.5542 - H 7 X, SHELL 40, AO 142 0.5357 - C 2 XY, SHELL 12, AO 44 0.5344 - C 4 XY, SHELL 24, AO 90 0.5194 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4707 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 9 Z, SHELL 48, AO 156 0.4467 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4182 - C 12 Z, SHELL 58, AO 173 0.4176 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4152 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4135 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4115 - C 4 Z, SHELL 20, AO 74 0.4114 - C 4 Y, SHELL 20, AO 73 0.4112 - C 2 Z, SHELL 8, AO 28 0.4111 - C 3 X, SHELL 14, AO 49 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4095 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4076 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3653 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3128 - H 20 S, SHELL 91, AO 234 0.3115 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3086 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 15 Z, SHELL 74, AO 209 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 13 S, SHELL 63, AO 192 0.3063 - H 9 S, SHELL 45, AO 151 0.3058 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 10 Z, SHELL 52, AO 162 0.3046 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2995 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2938 - C 3 YZ, SHELL 18, AO 69 0.2932 - C 4 XZ, SHELL 24, AO 91 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2438 - H 11 Z, SHELL 56, AO 168 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2390 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2147 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1935 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1900 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1610 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1572 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1380 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1347 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1166 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1094 - C 4 YY, SHELL 24, AO 88 0.1065 - C 6 XX, SHELL 36, AO 133 0.1035 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9465E-01 - C 3 Y, SHELL 15, AO 54 0.9458E-01 - C 6 Y, SHELL 33, AO 123 0.9027E-01 - C 12 S, SHELL 59, AO 174 0.8202E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8035E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7858E-01 - C 3 Z, SHELL 15, AO 55 0.7717E-01 - C 6 S, SHELL 33, AO 121 0.7698E-01 - C 3 X, SHELL 15, AO 53 0.7646E-01 - C 1 S, SHELL 3, AO 6 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7520E-01 - C 4 S, SHELL 21, AO 75 0.7264E-01 - C 2 Y, SHELL 9, AO 31 0.7220E-01 - C 5 Y, SHELL 27, AO 100 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7147E-01 - C 4 Y, SHELL 21, AO 77 0.7024E-01 - C 4 X, SHELL 21, AO 76 0.7014E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6918E-01 - C 6 Z, SHELL 33, AO 124 0.6837E-01 - C 3 S, SHELL 15, AO 52 0.6755E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3088E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2817E-01 - H 21 S, SHELL 96, AO 241 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2316E-01 - H 15 S, SHELL 72, AO 205 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2242E-01 - H 14 S, SHELL 68, AO 199 0.2223E-01 - H 17 S, SHELL 80, AO 217 0.2203E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - C 12 Y, SHELL 61, AO 184 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2124E-01 - C 12 X, SHELL 60, AO 179 0.1939E-01 - H 11 S, SHELL 54, AO 164 0.1673E-01 - C 5 X, SHELL 28, AO 103 0.1662E-01 - C 1 X, SHELL 4, AO 11 0.1516E-01 - C 4 X, SHELL 22, AO 80 0.1504E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1413E-01 - C 6 X, SHELL 34, AO 126 0.1364E-01 - C 6 Z, SHELL 34, AO 128 0.1357E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1242E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1207E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1110E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9693E-02 - C 3 X, SHELL 16, AO 57 0.9413E-02 - C 3 Z, SHELL 16, AO 59 0.8625E-02 - H 20 S, SHELL 93, AO 236 0.8333E-02 - H 18 S, SHELL 85, AO 224 0.8274E-02 - H 15 S, SHELL 73, AO 206 0.8249E-02 - H 7 S, SHELL 39, AO 141 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6789E-02 - H 13 S, SHELL 65, AO 194 0.6773E-02 - H 9 S, SHELL 47, AO 153 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.6589E-02 - H 14 S, SHELL 69, AO 200 0.5879E-02 - H 11 S, SHELL 55, AO 165 0.5861E-02 - H 16 S, SHELL 77, AO 212 0.5853E-02 - H 8 S, SHELL 43, AO 147 0.5230E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3681E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2304E-02 - C 6 S, SHELL 34, AO 125 0.2169E-02 - C 5 S, SHELL 28, AO 102 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2161E-02 - C 1 S, SHELL 4, AO 10 0.1977E-02 - C 5 X, SHELL 29, AO 107 0.1955E-02 - C 1 X, SHELL 5, AO 15 0.1758E-02 - C 3 S, SHELL 16, AO 56 0.1619E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1233E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 4 Y, SHELL 23, AO 85 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1086E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9917E-03 - C 3 X, SHELL 17, AO 61 0.9184E-03 - C 4 Z, SHELL 23, AO 86 0.9151E-03 - C 2 Z, SHELL 11, AO 40 0.8600E-03 - C 6 Y, SHELL 35, AO 131 0.6914E-03 - C 3 Z, SHELL 17, AO 63 0.5903E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4343E-04 - C 5 S, SHELL 29, AO 106 0.4333E-04 - C 4 S, SHELL 23, AO 83 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4317E-04 - C 1 S, SHELL 5, AO 14 0.4096E-04 - C 6 S, SHELL 35, AO 129 0.3100E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350389442 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.08 , TOTAL = 8759.9 SECONDS ( 146.0 MIN) WALL CLOCK TIME: STEP = 10.16 , TOTAL = 15308.6 SECONDS ( 255.1 MIN) CPU UTILIZATION: STEP = 99.18%, TOTAL = 57.22% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305051638 -273.305051638 0.004003565 0.000359075 0.000000000 1.000000000 2 1 0 -273.305064351 -0.000012713 0.003023178 0.000059436 0.000000000 1.000000000 3 2 0 -273.305065410 -0.000001059 0.000379649 0.000023788 0.000000000 1.000000000 4 3 0 -273.305065461 -0.000000051 0.000237956 0.000005447 0.000000000 1.000000000 5 4 0 -273.305065467 -0.000000006 0.000071050 0.000001214 0.000000000 1.000000000 6 5 0 -273.305065467 0.000000000 0.000006152 0.000000272 0.000000000 1.000000000 7 6 0 -273.305065467 0.000000000 0.000005114 0.000000126 0.000000000 1.000000000 8 7 0 -273.305065467 0.000000000 0.000001047 0.000000023 0.000000000 1.000000000 9 8 0 -273.305065467 0.000000000 0.000000164 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.64 SECONDS ( 1.96 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050654671 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.75 , TOTAL = 8777.7 SECONDS ( 146.3 MIN) WALL CLOCK TIME: STEP = 18.29 , TOTAL = 15326.8 SECONDS ( 255.4 MIN) CPU UTILIZATION: STEP = 97.09%, TOTAL = 57.27% Smallest alpha-alpha delta epsilon is: 0.48947559 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050654671 E(1)= 0.0 E(2)= -1.0718436599 E(MP2)= -274.3769091271 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.47 , TOTAL = 8806.2 SECONDS ( 146.8 MIN) WALL CLOCK TIME: STEP = 28.17 , TOTAL = 15355.0 SECONDS ( 255.9 MIN) CPU UTILIZATION: STEP = 101.08%, TOTAL = 57.35% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.07 , TOTAL = 8829.2 SECONDS ( 147.2 MIN) WALL CLOCK TIME: STEP = 20.38 , TOTAL = 15375.4 SECONDS ( 256.3 MIN) CPU UTILIZATION: STEP = 113.22%, TOTAL = 57.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 8829.4 SECONDS ( 147.2 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 15375.5 SECONDS ( 256.3 MIN) CPU UTILIZATION: STEP = 107.28%, TOTAL = 57.42% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.54 , TOTAL = 8850.9 SECONDS ( 147.5 MIN) WALL CLOCK TIME: STEP = 21.09 , TOTAL = 15396.6 SECONDS ( 256.6 MIN) CPU UTILIZATION: STEP = 102.14%, TOTAL = 57.49% $VIB IVIB= 2 IATOM= 4 ICOORD= 3 E= -274.3769091271 -8.096676376E-05 3.169716264E-05-8.240224477E-05 5.361811704E-05-1.116507855E-04 -7.377122797E-05-6.262754359E-05 4.982504694E-04 1.098024272E-03-3.978765217E-04 5.826156889E-04-5.036064947E-03-6.156923564E-04-2.453356349E-05 1.403069181E-03 -1.614005259E-06-5.047268050E-05 2.223169013E-04 5.201227107E-05 2.100322071E-05 1.532634584E-05-9.088940924E-06-3.335337975E-05 2.909729957E-05 3.223176463E-07 -3.213513466E-05-2.272340938E-05-5.370377589E-05-4.258675126E-05 1.475839169E-05 4.717643866E-05 2.126119247E-04 1.538148630E-04 2.243423171E-04 1.450910160E-04 1.629646688E-04 8.542238866E-04 4.224984776E-05 7.544575230E-04 1.903963204E-04 -1.225796192E-03 1.299392129E-03-8.642541033E-05-3.227763143E-05 1.597136886E-04 6.027955721E-05 3.216984325E-05-5.932994329E-05-2.829221157E-05 1.463486827E-05 4.325106210E-05-6.031895728E-05-2.881089106E-05-4.331604672E-05-4.017768974E-05 1.004177846E-05-1.247095544E-05-4.144791875E-05-3.426059865E-06-2.677064152E-05 -4.139130324E-06-5.322749833E-06 6.630910263E-07 4.741799860E-02-3.177725521E-06 7.107093839E-03 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.636288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 8851.0 SECONDS ( 147.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 15396.7 SECONDS ( 256.6 MIN) CPU UTILIZATION: STEP = 133.14%, TOTAL = 57.49% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.97884E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6329 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5632 - H 13 Y, SHELL 66, AO 196 0.5630 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5559 - H 10 X, SHELL 52, AO 160 0.5558 - H 14 X, SHELL 70, AO 201 0.5554 - H 16 Y, SHELL 78, AO 214 0.5546 - C 12 XY, SHELL 62, AO 189 0.5540 - H 7 X, SHELL 40, AO 142 0.5536 - C 6 XY, SHELL 36, AO 136 0.5527 - H 15 X, SHELL 74, AO 207 0.5362 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5152 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4656 - H 16 Z, SHELL 78, AO 215 0.4475 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4221 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4171 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4148 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4137 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4122 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4118 - C 4 Z, SHELL 20, AO 74 0.4112 - C 5 Y, SHELL 26, AO 96 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4095 - C 6 Z, SHELL 32, AO 120 0.4091 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3654 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3113 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3079 - H 15 Z, SHELL 74, AO 209 0.3067 - H 7 Z, SHELL 40, AO 144 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3046 - H 16 S, SHELL 75, AO 210 0.3023 - H 11 S, SHELL 53, AO 163 0.3009 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2960 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2927 - C 4 XZ, SHELL 24, AO 91 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2436 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2409 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1942 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 14 Y, SHELL 70, AO 202 0.1928 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1596 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 8 X, SHELL 44, AO 148 0.1542 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1382 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1349 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1106 - C 5 YY, SHELL 30, AO 111 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.1025 - C 5 XX, SHELL 30, AO 110 0.9533E-01 - C 3 Y, SHELL 15, AO 54 0.9472E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8198E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8074E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7871E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7633E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7526E-01 - C 2 S, SHELL 9, AO 29 0.7267E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7245E-01 - C 5 Y, SHELL 27, AO 100 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6955E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6920E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6614E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6374E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3091E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2319E-01 - H 18 S, SHELL 84, AO 223 0.2316E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2163E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2152E-01 - C 12 Y, SHELL 61, AO 184 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1658E-01 - C 1 X, SHELL 4, AO 11 0.1640E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1406E-01 - C 6 X, SHELL 34, AO 126 0.1366E-01 - C 6 Z, SHELL 34, AO 128 0.1363E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1324E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1246E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1032E-01 - H 19 S, SHELL 89, AO 230 0.9704E-02 - C 3 X, SHELL 16, AO 57 0.9433E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8306E-02 - H 18 S, SHELL 85, AO 224 0.8242E-02 - H 7 S, SHELL 39, AO 141 0.8196E-02 - H 15 S, SHELL 73, AO 206 0.7612E-02 - H 17 S, SHELL 81, AO 218 0.6773E-02 - H 13 S, SHELL 65, AO 194 0.6766E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6611E-02 - H 14 S, SHELL 69, AO 200 0.5883E-02 - H 11 S, SHELL 55, AO 165 0.5850E-02 - H 8 S, SHELL 43, AO 147 0.5804E-02 - H 16 S, SHELL 77, AO 212 0.5215E-02 - C 6 X, SHELL 35, AO 130 0.4854E-02 - C 12 Z, SHELL 61, AO 185 0.3685E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2306E-02 - C 6 S, SHELL 34, AO 125 0.2175E-02 - C 4 S, SHELL 22, AO 79 0.2162E-02 - C 5 S, SHELL 28, AO 102 0.2161E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1949E-02 - C 1 X, SHELL 5, AO 15 0.1948E-02 - C 5 X, SHELL 29, AO 107 0.1764E-02 - C 3 S, SHELL 16, AO 56 0.1611E-02 - C 4 X, SHELL 23, AO 84 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1239E-02 - C 4 Y, SHELL 23, AO 85 0.1239E-02 - C 5 Y, SHELL 29, AO 108 0.1233E-02 - C 2 Y, SHELL 11, AO 39 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1101E-02 - C 5 Z, SHELL 29, AO 109 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.9907E-03 - C 3 X, SHELL 17, AO 61 0.9260E-03 - C 4 Z, SHELL 23, AO 86 0.9152E-03 - C 2 Z, SHELL 11, AO 40 0.8613E-03 - C 6 Y, SHELL 35, AO 131 0.6914E-03 - C 3 Z, SHELL 17, AO 63 0.5965E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4347E-04 - C 4 S, SHELL 23, AO 83 0.4315E-04 - C 5 S, SHELL 29, AO 106 0.4309E-04 - C 2 S, SHELL 11, AO 37 0.4297E-04 - C 1 S, SHELL 5, AO 14 0.4099E-04 - C 6 S, SHELL 35, AO 129 0.3108E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350424709 70114 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.09 , TOTAL = 8861.1 SECONDS ( 147.7 MIN) WALL CLOCK TIME: STEP = 10.22 , TOTAL = 15406.9 SECONDS ( 256.8 MIN) CPU UTILIZATION: STEP = 98.76%, TOTAL = 57.51% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305063250 -273.305063250 0.019936946 0.000328808 0.000000000 1.000000000 2 1 0 -273.305077301 -0.000014051 0.001983979 0.000074039 0.000000000 1.000000000 3 2 0 -273.305078680 -0.000001379 0.001641363 0.000019107 0.000000000 1.000000000 4 3 0 -273.305078745 -0.000000065 0.000139473 0.000007192 0.000000000 1.000000000 5 4 0 -273.305078753 -0.000000008 0.000046783 0.000001616 0.000000000 1.000000000 6 5 0 -273.305078753 0.000000000 0.000020099 0.000000631 0.000000000 1.000000000 7 6 0 -273.305078753 0.000000000 0.000004271 0.000000234 0.000000000 1.000000000 8 7 0 -273.305078753 0.000000000 0.000001587 0.000000041 0.000000000 1.000000000 9 8 0 -273.305078753 0.000000000 0.000000332 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.66 SECONDS ( 1.96 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050787532 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.77 , TOTAL = 8878.8 SECONDS ( 148.0 MIN) WALL CLOCK TIME: STEP = 17.98 , TOTAL = 15424.9 SECONDS ( 257.1 MIN) CPU UTILIZATION: STEP = 98.81%, TOTAL = 57.56% Smallest alpha-alpha delta epsilon is: 0.48895443 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050787532 E(1)= 0.0 E(2)= -1.0718260879 E(MP2)= -274.3769048411 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.28 , TOTAL = 8908.1 SECONDS ( 148.5 MIN) WALL CLOCK TIME: STEP = 28.51 , TOTAL = 15453.4 SECONDS ( 257.6 MIN) CPU UTILIZATION: STEP = 102.71%, TOTAL = 57.65% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.23 , TOTAL = 8932.4 SECONDS ( 148.9 MIN) WALL CLOCK TIME: STEP = 22.18 , TOTAL = 15475.6 SECONDS ( 257.9 MIN) CPU UTILIZATION: STEP = 109.21%, TOTAL = 57.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 8932.5 SECONDS ( 148.9 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 15475.7 SECONDS ( 257.9 MIN) CPU UTILIZATION: STEP = 107.45%, TOTAL = 57.72% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.68 , TOTAL = 8954.2 SECONDS ( 149.2 MIN) WALL CLOCK TIME: STEP = 21.48 , TOTAL = 15497.2 SECONDS ( 258.3 MIN) CPU UTILIZATION: STEP = 100.94%, TOTAL = 57.78% $VIB IVIB= 2 IATOM= 5 ICOORD= 1 E= -274.3769048411 -9.377632724E-05 6.439321350E-05-9.041186892E-05 7.214818505E-05 2.152988266E-05 5.574412119E-05-1.325242659E-04-3.813033273E-05-4.609142870E-05 1.362024332E-03 -1.469539277E-05-4.739652491E-04-5.763602784E-03-1.108466027E-04-5.425676572E-04 9.715281776E-04-1.300880815E-04 1.193835034E-04 4.891798492E-05 2.954141378E-05 1.958305546E-05-9.659436342E-06-2.235592064E-05 2.213333936E-05 1.892643262E-06 -2.696092173E-05-1.958737692E-05-5.751188901E-05 1.616056261E-05-7.178372942E-06 2.292936554E-06 1.409054688E-05 3.171004794E-05 1.456063778E-04-8.247513152E-06 4.398748935E-05 2.250961373E-04 1.714492457E-05-2.987892188E-04-8.025070398E-05 -1.227559288E-05 5.102304958E-05 6.202339135E-04 3.587889496E-04 2.833253849E-04 2.836234404E-03-8.219683501E-05 8.454869360E-04 2.690105409E-05-2.791443775E-04 2.217065781E-04-9.519562756E-05 1.973248950E-04-1.727596463E-04-3.123724267E-05 3.224563157E-06-1.082946167E-05-2.598078691E-05 3.523304535E-06-2.379507012E-05 -2.313708320E-05-7.806855306E-07-8.108153993E-06 4.548062145E-02 1.310429162E-04 8.248004356E-03 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.376414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8954.2 SECONDS ( 149.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 15497.2 SECONDS ( 258.3 MIN) CPU UTILIZATION: STEP = 88.16%, TOTAL = 57.78% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.97373E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6323 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6161 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5628 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5570 - H 15 X, SHELL 74, AO 207 0.5564 - H 16 Y, SHELL 78, AO 214 0.5560 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5540 - H 7 X, SHELL 40, AO 142 0.5529 - C 6 XY, SHELL 36, AO 136 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5181 - C 5 XY, SHELL 30, AO 113 0.4707 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4221 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4130 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4104 - C 5 Y, SHELL 26, AO 96 0.4090 - C 6 Z, SHELL 32, AO 120 0.4085 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3650 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3123 - H 15 S, SHELL 71, AO 204 0.3115 - H 15 Z, SHELL 74, AO 209 0.3114 - H 7 S, SHELL 37, AO 139 0.3113 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3081 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3059 - H 16 S, SHELL 75, AO 210 0.3057 - H 14 Z, SHELL 70, AO 203 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.2980 - C 6 YZ, SHELL 36, AO 138 0.2969 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2634 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2428 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2145 - C 6 XZ, SHELL 36, AO 137 0.2083 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1960 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 14 Y, SHELL 70, AO 202 0.1928 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1574 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1324 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1287 - C 6 ZZ, SHELL 36, AO 135 0.1196 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1102 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9377E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8191E-01 - C 5 Z, SHELL 27, AO 101 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.8019E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7712E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7660E-01 - C 5 S, SHELL 27, AO 98 0.7642E-01 - C 1 S, SHELL 3, AO 6 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7527E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7232E-01 - C 5 Y, SHELL 27, AO 100 0.7213E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6939E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6886E-01 - C 6 Z, SHELL 33, AO 124 0.6835E-01 - C 3 S, SHELL 15, AO 52 0.6737E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6370E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3091E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2347E-01 - H 15 S, SHELL 72, AO 205 0.2316E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2264E-01 - H 10 S, SHELL 50, AO 158 0.2218E-01 - H 17 S, SHELL 80, AO 217 0.2205E-01 - H 16 S, SHELL 76, AO 211 0.2198E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1658E-01 - C 1 X, SHELL 4, AO 11 0.1649E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1497E-01 - C 2 X, SHELL 10, AO 34 0.1495E-01 - C 6 Y, SHELL 34, AO 127 0.1402E-01 - C 6 X, SHELL 34, AO 126 0.1358E-01 - C 6 Z, SHELL 34, AO 128 0.1348E-01 - C 1 Z, SHELL 4, AO 13 0.1346E-01 - C 5 Z, SHELL 28, AO 105 0.1308E-01 - C 1 Y, SHELL 4, AO 12 0.1307E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9687E-02 - C 3 X, SHELL 16, AO 57 0.9431E-02 - C 3 Z, SHELL 16, AO 59 0.8640E-02 - H 20 S, SHELL 93, AO 236 0.8302E-02 - H 18 S, SHELL 85, AO 224 0.8296E-02 - H 15 S, SHELL 73, AO 206 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.7607E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6768E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6609E-02 - H 10 S, SHELL 51, AO 159 0.5884E-02 - H 11 S, SHELL 55, AO 165 0.5855E-02 - H 16 S, SHELL 77, AO 212 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5193E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3681E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2287E-02 - C 6 S, SHELL 34, AO 125 0.2162E-02 - C 4 S, SHELL 22, AO 79 0.2162E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.2149E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1942E-02 - C 5 X, SHELL 29, AO 107 0.1764E-02 - C 3 S, SHELL 16, AO 56 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1601E-02 - C 2 X, SHELL 11, AO 38 0.1239E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1219E-02 - C 5 Y, SHELL 29, AO 108 0.1186E-02 - C 6 Z, SHELL 35, AO 132 0.1080E-02 - C 1 Z, SHELL 5, AO 17 0.1068E-02 - C 5 Z, SHELL 29, AO 109 0.9919E-03 - C 3 X, SHELL 17, AO 61 0.9189E-03 - C 4 Z, SHELL 23, AO 86 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.8563E-03 - C 6 Y, SHELL 35, AO 131 0.6923E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4312E-04 - C 2 S, SHELL 11, AO 37 0.4310E-04 - C 4 S, SHELL 23, AO 83 0.4309E-04 - C 1 S, SHELL 5, AO 14 0.4276E-04 - C 5 S, SHELL 29, AO 106 0.4049E-04 - C 6 S, SHELL 35, AO 129 0.3112E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350445159 70118 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.12 , TOTAL = 8964.3 SECONDS ( 149.4 MIN) WALL CLOCK TIME: STEP = 10.30 , TOTAL = 15507.5 SECONDS ( 258.5 MIN) CPU UTILIZATION: STEP = 98.26%, TOTAL = 57.81% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304985613 -273.304985613 0.007934837 0.000394696 0.000000000 1.000000000 2 1 0 -273.304998138 -0.000012525 0.004206422 0.000061083 0.000000000 1.000000000 3 2 0 -273.304999204 -0.000001066 0.000415107 0.000019201 0.000000000 1.000000000 4 3 0 -273.304999251 -0.000000047 0.000303017 0.000006240 0.000000000 1.000000000 5 4 0 -273.304999257 -0.000000005 0.000058718 0.000001978 0.000000000 1.000000000 6 5 0 -273.304999257 0.000000000 0.000005944 0.000000377 0.000000000 1.000000000 7 6 0 -273.304999257 0.000000000 0.000006513 0.000000145 0.000000000 1.000000000 8 7 0 -273.304999257 0.000000000 0.000000758 0.000000030 0.000000000 1.000000000 9 8 0 -273.304999257 0.000000000 0.000000247 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.64 SECONDS ( 1.96 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3049992570 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.74 , TOTAL = 8982.1 SECONDS ( 149.7 MIN) WALL CLOCK TIME: STEP = 17.59 , TOTAL = 15525.1 SECONDS ( 258.8 MIN) CPU UTILIZATION: STEP = 100.81%, TOTAL = 57.86% Smallest alpha-alpha delta epsilon is: 0.48871557 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3049992570 E(1)= 0.0 E(2)= -1.0719072126 E(MP2)= -274.3769064697 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.66 , TOTAL = 9010.7 SECONDS ( 150.2 MIN) WALL CLOCK TIME: STEP = 28.65 , TOTAL = 15553.8 SECONDS ( 259.2 MIN) CPU UTILIZATION: STEP = 100.02%, TOTAL = 57.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.90 , TOTAL = 9033.6 SECONDS ( 150.6 MIN) WALL CLOCK TIME: STEP = 20.71 , TOTAL = 15574.5 SECONDS ( 259.6 MIN) CPU UTILIZATION: STEP = 110.57%, TOTAL = 58.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9033.8 SECONDS ( 150.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 15574.6 SECONDS ( 259.6 MIN) CPU UTILIZATION: STEP = 97.95%, TOTAL = 58.00% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 9055.4 SECONDS ( 150.9 MIN) WALL CLOCK TIME: STEP = 21.41 , TOTAL = 15596.0 SECONDS ( 259.9 MIN) CPU UTILIZATION: STEP = 100.92%, TOTAL = 58.06% $VIB IVIB= 2 IATOM= 5 ICOORD= 2 E= -274.3769064697 -1.234197433E-04 3.317411671E-04-2.115204969E-04 6.182820033E-05 3.267814910E-06 4.650935753E-05-2.926692110E-04-6.433205382E-06 1.830866439E-04 7.430321363E-05 7.864450554E-04 6.230467032E-05-1.482099792E-04-5.477459997E-03-5.711475683E-04 -6.727472249E-06 1.625026316E-03-5.311956230E-04 5.646114829E-05 5.251713200E-05 4.299791984E-05-7.755459088E-06-5.100538027E-05 1.458451510E-05 1.271438531E-06 -2.666431802E-05-2.127892527E-05-5.343779783E-05 8.710899515E-06-1.234827945E-05 1.450864620E-05 4.581414069E-05 5.491815535E-05 1.685854734E-04-6.560067334E-06 3.618109083E-05 5.703526787E-06 3.502534183E-05-3.360164419E-05 1.396741640E-04 -2.395333241E-05-2.204835392E-04 4.296108379E-04 2.161083831E-03 1.195192166E-03 -1.253195277E-04 5.220730990E-04-1.584558155E-06-2.220417942E-05 2.364740418E-05 4.040367777E-05-7.443910434E-05-3.692595630E-06-4.499093142E-05-3.179353806E-05 2.946762864E-06-6.096872003E-06-3.382095542E-05-4.698770015E-08-1.508310332E-05 -3.214968186E-05-2.483080099E-06-6.846654756E-06 4.807737956E-02-2.041796195E-03 8.680017864E-03 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.751379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 9055.4 SECONDS ( 150.9 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 15596.1 SECONDS ( 259.9 MIN) CPU UTILIZATION: STEP = 88.25%, TOTAL = 58.06% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98370E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6331 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6169 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5771 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5628 - H 13 Y, SHELL 66, AO 196 0.5580 - H 8 Y, SHELL 44, AO 149 0.5575 - H 16 Y, SHELL 78, AO 214 0.5558 - H 10 X, SHELL 52, AO 160 0.5556 - H 15 X, SHELL 74, AO 207 0.5555 - H 14 X, SHELL 70, AO 201 0.5553 - C 6 XY, SHELL 36, AO 136 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 7 X, SHELL 40, AO 142 0.5357 - C 2 XY, SHELL 12, AO 44 0.5348 - C 4 XY, SHELL 24, AO 90 0.5201 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4715 - H 16 Z, SHELL 78, AO 215 0.4707 - H 8 Z, SHELL 44, AO 150 0.4473 - H 9 Z, SHELL 48, AO 156 0.4472 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4223 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4165 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4142 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4128 - C 5 Z, SHELL 26, AO 97 0.4121 - C 2 Y, SHELL 8, AO 27 0.4120 - C 4 Y, SHELL 20, AO 73 0.4117 - C 5 Y, SHELL 26, AO 96 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4108 - C 4 Z, SHELL 20, AO 74 0.4106 - C 12 X, SHELL 58, AO 171 0.4095 - C 6 Y, SHELL 32, AO 119 0.4095 - C 6 Z, SHELL 32, AO 120 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3653 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3119 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3091 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3077 - H 15 Z, SHELL 74, AO 209 0.3067 - H 7 Z, SHELL 40, AO 144 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 10 Z, SHELL 52, AO 162 0.3055 - H 14 Z, SHELL 70, AO 203 0.3054 - H 16 S, SHELL 75, AO 210 0.3023 - H 11 S, SHELL 53, AO 163 0.3016 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2948 - C 5 XZ, SHELL 30, AO 114 0.2912 - H 20 Z, SHELL 94, AO 239 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2885 - C 4 XZ, SHELL 24, AO 91 0.2636 - H 18 X, SHELL 86, AO 225 0.2439 - C 5 YZ, SHELL 30, AO 115 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2407 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2147 - C 6 XZ, SHELL 36, AO 137 0.2085 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1962 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1926 - H 14 Y, SHELL 70, AO 202 0.1695 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1594 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1558 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1370 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1339 - C 4 ZZ, SHELL 24, AO 89 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1206 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1114 - C 5 YY, SHELL 30, AO 111 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 5 XX, SHELL 30, AO 110 0.1026 - C 2 XX, SHELL 12, AO 41 0.1024 - C 4 XX, SHELL 24, AO 87 0.9530E-01 - C 3 Y, SHELL 15, AO 54 0.9524E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8141E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7975E-01 - C 4 Z, SHELL 21, AO 78 0.7869E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7701E-01 - C 3 X, SHELL 15, AO 53 0.7649E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7526E-01 - C 4 S, SHELL 21, AO 75 0.7332E-01 - C 5 Y, SHELL 27, AO 100 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7261E-01 - C 4 Y, SHELL 21, AO 77 0.7216E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6926E-01 - C 6 Z, SHELL 33, AO 124 0.6904E-01 - C 4 X, SHELL 21, AO 76 0.6837E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6647E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6379E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2334E-01 - H 15 S, SHELL 72, AO 205 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2314E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2261E-01 - H 14 S, SHELL 68, AO 199 0.2222E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2189E-01 - H 16 S, SHELL 76, AO 211 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2151E-01 - C 12 Y, SHELL 61, AO 184 0.2150E-01 - H 13 S, SHELL 64, AO 193 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1639E-01 - C 5 X, SHELL 28, AO 103 0.1509E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1488E-01 - C 4 X, SHELL 22, AO 80 0.1412E-01 - C 6 X, SHELL 34, AO 126 0.1365E-01 - C 6 Z, SHELL 34, AO 128 0.1352E-01 - C 1 Z, SHELL 4, AO 13 0.1347E-01 - C 5 Z, SHELL 28, AO 105 0.1322E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1234E-01 - C 4 Z, SHELL 22, AO 82 0.1212E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1032E-01 - H 19 S, SHELL 89, AO 230 0.9685E-02 - C 3 X, SHELL 16, AO 57 0.9426E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8326E-02 - H 18 S, SHELL 85, AO 224 0.8255E-02 - H 15 S, SHELL 73, AO 206 0.8251E-02 - H 7 S, SHELL 39, AO 141 0.7625E-02 - H 17 S, SHELL 81, AO 218 0.6767E-02 - H 9 S, SHELL 47, AO 153 0.6758E-02 - H 13 S, SHELL 65, AO 194 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.6595E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5831E-02 - H 16 S, SHELL 77, AO 212 0.5248E-02 - C 6 X, SHELL 35, AO 130 0.4857E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2311E-02 - C 6 S, SHELL 34, AO 125 0.2162E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.2154E-02 - C 4 S, SHELL 22, AO 79 0.2152E-02 - C 5 S, SHELL 28, AO 102 0.1954E-02 - C 1 X, SHELL 5, AO 15 0.1928E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1581E-02 - C 4 X, SHELL 23, AO 84 0.1235E-02 - C 5 Y, SHELL 29, AO 108 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1234E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1076E-02 - C 5 Z, SHELL 29, AO 109 0.9893E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 2 Z, SHELL 11, AO 40 0.9119E-03 - C 4 Z, SHELL 23, AO 86 0.8662E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5947E-03 - C 3 Y, SHELL 17, AO 62 0.1334E-03 - C 12 S, SHELL 61, AO 182 0.4314E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4284E-04 - C 5 S, SHELL 29, AO 106 0.4274E-04 - C 4 S, SHELL 23, AO 83 0.4113E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350438645 70117 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.16 , TOTAL = 9065.6 SECONDS ( 151.1 MIN) WALL CLOCK TIME: STEP = 10.77 , TOTAL = 15606.8 SECONDS ( 260.1 MIN) CPU UTILIZATION: STEP = 94.27%, TOTAL = 58.09% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305015672 -273.305015672 0.003750518 0.000361146 0.000000000 1.000000000 2 1 0 -273.305027903 -0.000012230 0.001983758 0.000056654 0.000000000 1.000000000 3 2 0 -273.305028909 -0.000001007 0.000215359 0.000020338 0.000000000 1.000000000 4 3 0 -273.305028952 -0.000000042 0.000197736 0.000006080 0.000000000 1.000000000 5 4 0 -273.305028957 -0.000000005 0.000046028 0.000001198 0.000000000 1.000000000 6 5 0 -273.305028957 0.000000000 0.000004605 0.000000367 0.000000000 1.000000000 7 6 0 -273.305028957 0.000000000 0.000005138 0.000000210 0.000000000 1.000000000 8 7 0 -273.305028957 0.000000000 0.000001150 0.000000025 0.000000000 1.000000000 9 8 0 -273.305028957 0.000000000 0.000000148 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.88 SECONDS ( 1.99 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050289573 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.94 , TOTAL = 9083.5 SECONDS ( 151.4 MIN) WALL CLOCK TIME: STEP = 18.84 , TOTAL = 15625.7 SECONDS ( 260.4 MIN) CPU UTILIZATION: STEP = 95.21%, TOTAL = 58.13% Smallest alpha-alpha delta epsilon is: 0.48838059 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050289573 E(1)= 0.0 E(2)= -1.0718792174 E(MP2)= -274.3769081747 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.52 , TOTAL = 9112.0 SECONDS ( 151.9 MIN) WALL CLOCK TIME: STEP = 28.77 , TOTAL = 15654.5 SECONDS ( 260.9 MIN) CPU UTILIZATION: STEP = 99.11%, TOTAL = 58.21% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.35 , TOTAL = 9138.4 SECONDS ( 152.3 MIN) WALL CLOCK TIME: STEP = 23.52 , TOTAL = 15678.0 SECONDS ( 261.3 MIN) CPU UTILIZATION: STEP = 112.05%, TOTAL = 58.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9138.5 SECONDS ( 152.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 15678.1 SECONDS ( 261.3 MIN) CPU UTILIZATION: STEP = 97.44%, TOTAL = 58.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.79 , TOTAL = 9160.3 SECONDS ( 152.7 MIN) WALL CLOCK TIME: STEP = 21.98 , TOTAL = 15700.1 SECONDS ( 261.7 MIN) CPU UTILIZATION: STEP = 99.16%, TOTAL = 58.35% $VIB IVIB= 2 IATOM= 5 ICOORD= 3 E= -274.3769081747 -1.016590572E-04 1.646574538E-04-2.075420863E-04 6.724775717E-05 1.661597434E-05 4.015327144E-05-2.251614192E-04 5.279622817E-05 1.339387519E-04-5.258025762E-04 -2.509538865E-05 1.559787956E-03-5.116780091E-04-5.799679925E-04-5.111905678E-03 2.323002146E-04-5.249561486E-04 1.198072312E-03 5.701023634E-05 7.132108535E-05 3.720811954E-05-9.692850542E-06-2.884530597E-05 2.283674819E-05 3.685645815E-07 -2.868113983E-05-1.860098460E-05-5.767572956E-05 7.607339638E-06-4.469908354E-06 1.554615296E-05 1.767605791E-05 2.101127884E-05 1.696764834E-04-1.341325257E-05 3.331054400E-05 7.543016068E-05 2.899652909E-05-9.239673381E-05-1.891949865E-04 5.619590416E-06 1.390540017E-04 3.285919802E-04 1.173483725E-03 1.301116039E-03 7.894893399E-04 6.848547981E-06 7.699949469E-04-1.251550081E-05-1.246248077E-04 1.273440532E-04-5.465628378E-06-2.235317878E-04 8.361674421E-05-3.215700495E-05 1.409783514E-06-7.730248434E-06-3.117472692E-05 4.957473192E-06-1.273946942E-05 -3.348340112E-05-2.873963768E-06-1.205965744E-05 4.729130001E-02-4.305113627E-04 7.215132270E-03 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.299356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 9160.3 SECONDS ( 152.7 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 15700.1 SECONDS ( 261.7 MIN) CPU UTILIZATION: STEP = 67.07%, TOTAL = 58.35% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 2.00105E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6358 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6135 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5628 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5576 - H 8 Y, SHELL 44, AO 149 0.5576 - H 16 Y, SHELL 78, AO 214 0.5562 - C 6 XY, SHELL 36, AO 136 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - H 7 X, SHELL 40, AO 142 0.5542 - H 15 X, SHELL 74, AO 207 0.5357 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5191 - C 1 XY, SHELL 6, AO 21 0.5190 - C 5 XY, SHELL 30, AO 113 0.4704 - H 8 Z, SHELL 44, AO 150 0.4704 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4224 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4131 - C 5 Z, SHELL 26, AO 97 0.4131 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4109 - C 1 Y, SHELL 2, AO 4 0.4109 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4092 - C 6 Z, SHELL 32, AO 120 0.4087 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3699 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3108 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.2991 - C 6 YZ, SHELL 36, AO 138 0.2969 - C 1 XZ, SHELL 6, AO 22 0.2969 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2618 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2418 - C 1 YZ, SHELL 6, AO 23 0.2418 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2149 - C 6 XZ, SHELL 36, AO 137 0.2053 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1724 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1375 - C 5 ZZ, SHELL 30, AO 112 0.1375 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1280 - C 6 ZZ, SHELL 36, AO 135 0.1199 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 3 XX, SHELL 18, AO 64 0.1102 - C 1 YY, SHELL 6, AO 19 0.1102 - C 5 YY, SHELL 30, AO 111 0.1072 - C 6 XX, SHELL 36, AO 133 0.1034 - C 5 XX, SHELL 30, AO 110 0.1034 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9426E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8151E-01 - C 1 Z, SHELL 3, AO 9 0.8151E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7709E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7206E-01 - C 1 Y, SHELL 3, AO 8 0.7206E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6867E-01 - C 6 Z, SHELL 33, AO 124 0.6842E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6449E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2315E-01 - H 7 S, SHELL 38, AO 140 0.2315E-01 - H 15 S, SHELL 72, AO 205 0.2297E-01 - H 18 S, SHELL 84, AO 223 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2256E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2157E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1665E-01 - C 1 X, SHELL 4, AO 11 0.1665E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1495E-01 - C 6 Y, SHELL 34, AO 127 0.1423E-01 - C 6 X, SHELL 34, AO 126 0.1348E-01 - C 5 Z, SHELL 28, AO 105 0.1348E-01 - C 1 Z, SHELL 4, AO 13 0.1346E-01 - C 6 Z, SHELL 34, AO 128 0.1306E-01 - C 1 Y, SHELL 4, AO 12 0.1306E-01 - C 5 Y, SHELL 28, AO 104 0.1243E-01 - C 4 Z, SHELL 22, AO 82 0.1243E-01 - C 2 Z, SHELL 10, AO 36 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9449E-02 - C 3 Z, SHELL 16, AO 59 0.8645E-02 - H 20 S, SHELL 93, AO 236 0.8357E-02 - H 18 S, SHELL 85, AO 224 0.8275E-02 - H 7 S, SHELL 39, AO 141 0.8275E-02 - H 15 S, SHELL 73, AO 206 0.7695E-02 - H 17 S, SHELL 81, AO 218 0.6775E-02 - H 13 S, SHELL 65, AO 194 0.6775E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5849E-02 - H 8 S, SHELL 43, AO 147 0.5849E-02 - H 16 S, SHELL 77, AO 212 0.5283E-02 - C 6 X, SHELL 35, AO 130 0.4864E-02 - C 12 Z, SHELL 61, AO 185 0.3682E-02 - C 12 S, SHELL 60, AO 178 0.2855E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2168E-02 - C 4 S, SHELL 22, AO 79 0.2168E-02 - C 2 S, SHELL 10, AO 33 0.2153E-02 - C 5 S, SHELL 28, AO 102 0.2153E-02 - C 1 S, SHELL 4, AO 10 0.1956E-02 - C 1 X, SHELL 5, AO 15 0.1956E-02 - C 5 X, SHELL 29, AO 107 0.1770E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1239E-02 - C 4 Y, SHELL 23, AO 85 0.1239E-02 - C 2 Y, SHELL 11, AO 39 0.1227E-02 - C 1 Y, SHELL 5, AO 16 0.1227E-02 - C 5 Y, SHELL 29, AO 108 0.1200E-02 - C 6 Z, SHELL 35, AO 132 0.1077E-02 - C 5 Z, SHELL 29, AO 109 0.1077E-02 - C 1 Z, SHELL 5, AO 17 0.9910E-03 - C 3 X, SHELL 17, AO 61 0.9163E-03 - C 4 Z, SHELL 23, AO 86 0.9162E-03 - C 2 Z, SHELL 11, AO 40 0.8537E-03 - C 6 Y, SHELL 35, AO 131 0.6951E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4329E-04 - C 4 S, SHELL 23, AO 83 0.4329E-04 - C 2 S, SHELL 11, AO 37 0.4308E-04 - C 5 S, SHELL 29, AO 106 0.4308E-04 - C 1 S, SHELL 5, AO 14 0.4106E-04 - C 6 S, SHELL 35, AO 129 0.3118E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350357634 70101 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.37 , TOTAL = 9170.7 SECONDS ( 152.8 MIN) WALL CLOCK TIME: STEP = 10.87 , TOTAL = 15711.0 SECONDS ( 261.9 MIN) CPU UTILIZATION: STEP = 95.47%, TOTAL = 58.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305028792 -273.305028792 0.004654657 0.000430177 0.000000000 1.000000000 2 1 0 -273.305042719 -0.000013926 0.007416296 0.000081983 0.000000000 1.000000000 3 2 0 -273.305044242 -0.000001523 0.000437031 0.000022367 0.000000000 1.000000000 4 3 0 -273.305044297 -0.000000055 0.000254937 0.000008382 0.000000000 1.000000000 5 4 0 -273.305044306 -0.000000008 0.000118041 0.000001529 0.000000000 1.000000000 6 5 0 -273.305044306 0.000000000 0.000012705 0.000000526 0.000000000 1.000000000 7 6 0 -273.305044306 0.000000000 0.000010955 0.000000118 0.000000000 1.000000000 8 7 0 -273.305044306 0.000000000 0.000002579 0.000000032 0.000000000 1.000000000 9 8 0 -273.305044306 0.000000000 0.000000280 0.000000008 0.000000000 1.000000000 10 9 0 -273.305044306 0.000000000 0.000000258 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 19.95 SECONDS ( 2.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.11 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050443061 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.08 , TOTAL = 9190.8 SECONDS ( 153.2 MIN) WALL CLOCK TIME: STEP = 19.65 , TOTAL = 15730.6 SECONDS ( 262.2 MIN) CPU UTILIZATION: STEP = 102.19%, TOTAL = 58.43% Smallest alpha-alpha delta epsilon is: 0.48928639 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050443061 E(1)= 0.0 E(2)= -1.0718610491 E(MP2)= -274.3769053552 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.08 , TOTAL = 9219.9 SECONDS ( 153.7 MIN) WALL CLOCK TIME: STEP = 30.11 , TOTAL = 15760.8 SECONDS ( 262.7 MIN) CPU UTILIZATION: STEP = 96.58%, TOTAL = 58.50% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.68 , TOTAL = 9242.6 SECONDS ( 154.0 MIN) WALL CLOCK TIME: STEP = 21.59 , TOTAL = 15782.4 SECONDS ( 263.0 MIN) CPU UTILIZATION: STEP = 105.05%, TOTAL = 58.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9242.7 SECONDS ( 154.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 15782.5 SECONDS ( 263.0 MIN) CPU UTILIZATION: STEP = 97.65%, TOTAL = 58.56% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.59 , TOTAL = 9264.3 SECONDS ( 154.4 MIN) WALL CLOCK TIME: STEP = 21.20 , TOTAL = 15803.7 SECONDS ( 263.4 MIN) CPU UTILIZATION: STEP = 101.86%, TOTAL = 58.62% $VIB IVIB= 2 IATOM= 6 ICOORD= 1 E= -274.3769053552 7.542416049E-04 1.572693256E-04 2.703688918E-05 3.656020935E-05-1.648206638E-04 -8.514719605E-05-1.076316587E-04 3.285586446E-06-2.706759936E-05 3.972263539E-05 1.711161053E-04-7.538926752E-05 7.517275194E-04-1.673143216E-04 3.997676884E-05 -5.852911072E-03 1.092253765E-05 3.180698348E-04 5.313389356E-05-3.663227461E-05 -2.268111704E-05 2.799325849E-05 2.429078230E-04 2.211754650E-04-3.781831186E-06 -3.725491166E-05-2.491856334E-05-2.726875593E-05 1.088390691E-05-5.602249811E-05 9.261746121E-06-4.953515846E-06 1.324639082E-05 1.778664201E-04-8.370015720E-06 3.690050067E-05-2.602059113E-06 3.963551052E-05-2.812109678E-05-2.266738795E-05 -9.048899017E-06-5.441787565E-05 5.457241306E-05 3.589713090E-05-2.575680463E-05 2.717065142E-05-2.449615105E-04 2.217718369E-04 2.604912374E-03 6.477878404E-07 9.255345002E-04 1.578708746E-03-1.918143892E-06-1.371283219E-03-3.261545631E-05 3.371306121E-06-8.721600622E-06-3.487449124E-05 4.087778383E-07-1.673659826E-05 -3.151876046E-05-1.071541304E-06-7.448749436E-06 4.443304636E-02-1.702981649E-04 8.013466418E-03 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.010116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 9264.3 SECONDS ( 154.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 15803.7 SECONDS ( 263.4 MIN) CPU UTILIZATION: STEP = 132.71%, TOTAL = 58.62% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98550E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5630 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5582 - H 16 Y, SHELL 78, AO 214 0.5577 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5545 - H 15 X, SHELL 74, AO 207 0.5541 - C 6 XY, SHELL 36, AO 136 0.5537 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5194 - C 5 XY, SHELL 30, AO 113 0.5176 - C 1 XY, SHELL 6, AO 21 0.4709 - H 16 Z, SHELL 78, AO 215 0.4704 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4148 - C 5 X, SHELL 26, AO 95 0.4146 - C 1 X, SHELL 2, AO 3 0.4136 - C 5 Z, SHELL 26, AO 97 0.4128 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4115 - C 5 Y, SHELL 26, AO 96 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4106 - C 12 X, SHELL 58, AO 171 0.4105 - C 1 Y, SHELL 2, AO 4 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3113 - H 7 S, SHELL 37, AO 139 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 15 Z, SHELL 74, AO 209 0.3066 - H 7 Z, SHELL 40, AO 144 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3058 - H 16 S, SHELL 75, AO 210 0.3057 - H 14 Z, SHELL 70, AO 203 0.3057 - H 8 S, SHELL 41, AO 145 0.3055 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2970 - C 5 XZ, SHELL 30, AO 114 0.2966 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2438 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2406 - C 1 YZ, SHELL 6, AO 23 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1935 - H 15 Y, SHELL 74, AO 208 0.1933 - H 7 Y, SHELL 40, AO 143 0.1928 - H 14 Y, SHELL 70, AO 202 0.1928 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1572 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1378 - C 5 ZZ, SHELL 30, AO 112 0.1373 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1107 - C 5 YY, SHELL 30, AO 111 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1104 - C 2 YY, SHELL 12, AO 42 0.1103 - C 3 XX, SHELL 18, AO 64 0.1099 - C 1 YY, SHELL 6, AO 19 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9453E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8192E-01 - C 5 Z, SHELL 27, AO 101 0.8118E-01 - C 1 Z, SHELL 3, AO 9 0.8023E-01 - C 4 Z, SHELL 21, AO 78 0.8019E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7642E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7262E-01 - C 5 Y, SHELL 27, AO 100 0.7166E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6939E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6729E-01 - C 5 X, SHELL 27, AO 99 0.6718E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2316E-01 - H 15 S, SHELL 72, AO 205 0.2309E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2264E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2203E-01 - H 16 S, SHELL 76, AO 211 0.2198E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2152E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1671E-01 - C 5 X, SHELL 28, AO 103 0.1647E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1356E-01 - C 5 Z, SHELL 28, AO 105 0.1345E-01 - C 1 Z, SHELL 4, AO 13 0.1313E-01 - C 5 Y, SHELL 28, AO 104 0.1306E-01 - C 1 Y, SHELL 4, AO 12 0.1243E-01 - C 4 Z, SHELL 22, AO 82 0.1239E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - C 4 Y, SHELL 22, AO 81 0.1118E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8263E-02 - H 15 S, SHELL 73, AO 206 0.8228E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6769E-02 - H 13 S, SHELL 65, AO 194 0.6617E-02 - H 14 S, SHELL 69, AO 200 0.6608E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5859E-02 - H 16 S, SHELL 77, AO 212 0.5844E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2169E-02 - C 5 S, SHELL 28, AO 102 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2144E-02 - C 1 S, SHELL 4, AO 10 0.1961E-02 - C 5 X, SHELL 29, AO 107 0.1943E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 4 X, SHELL 23, AO 84 0.1601E-02 - C 2 X, SHELL 11, AO 38 0.1242E-02 - C 5 Y, SHELL 29, AO 108 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1220E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1089E-02 - C 5 Z, SHELL 29, AO 109 0.1075E-02 - C 1 Z, SHELL 5, AO 17 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9170E-03 - C 4 Z, SHELL 23, AO 86 0.9143E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4341E-04 - C 5 S, SHELL 29, AO 106 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4268E-04 - C 1 S, SHELL 5, AO 14 0.4096E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350845889 70199 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.42 , TOTAL = 9274.8 SECONDS ( 154.6 MIN) WALL CLOCK TIME: STEP = 10.83 , TOTAL = 15814.6 SECONDS ( 263.6 MIN) CPU UTILIZATION: STEP = 96.18%, TOTAL = 58.65% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305041346 -273.305041346 0.013247772 0.000542878 0.000000000 1.000000000 2 1 0 -273.305053385 -0.000012040 0.003011548 0.000075157 0.000000000 1.000000000 3 2 0 -273.305054238 -0.000000853 0.000572944 0.000028013 0.000000000 1.000000000 4 3 0 -273.305054280 -0.000000042 0.000182328 0.000006213 0.000000000 1.000000000 5 4 0 -273.305054283 -0.000000003 0.000045091 0.000001627 0.000000000 1.000000000 6 5 0 -273.305054283 0.000000000 0.000006775 0.000000426 0.000000000 1.000000000 7 6 0 -273.305054283 0.000000000 0.000003744 0.000000093 0.000000000 1.000000000 8 7 0 -273.305054283 0.000000000 0.000001016 0.000000034 0.000000000 1.000000000 9 8 0 -273.305054283 0.000000000 0.000000314 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.46 SECONDS ( 1.94 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050542831 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.55 , TOTAL = 9292.3 SECONDS ( 154.9 MIN) WALL CLOCK TIME: STEP = 19.06 , TOTAL = 15833.6 SECONDS ( 263.9 MIN) CPU UTILIZATION: STEP = 92.06%, TOTAL = 58.69% Smallest alpha-alpha delta epsilon is: 0.48885541 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050542831 E(1)= 0.0 E(2)= -1.0718568829 E(MP2)= -274.3769111659 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.72 , TOTAL = 9322.0 SECONDS ( 155.4 MIN) WALL CLOCK TIME: STEP = 29.71 , TOTAL = 15863.3 SECONDS ( 264.4 MIN) CPU UTILIZATION: STEP = 100.04%, TOTAL = 58.76% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.82 , TOTAL = 9346.8 SECONDS ( 155.8 MIN) WALL CLOCK TIME: STEP = 25.85 , TOTAL = 15889.2 SECONDS ( 264.8 MIN) CPU UTILIZATION: STEP = 96.00%, TOTAL = 58.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 9347.0 SECONDS ( 155.8 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 15889.3 SECONDS ( 264.8 MIN) CPU UTILIZATION: STEP = 105.45%, TOTAL = 58.83% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.70 , TOTAL = 9368.7 SECONDS ( 156.1 MIN) WALL CLOCK TIME: STEP = 21.59 , TOTAL = 15910.9 SECONDS ( 265.2 MIN) CPU UTILIZATION: STEP = 100.52%, TOTAL = 58.88% $VIB IVIB= 2 IATOM= 6 ICOORD= 2 E= -274.3769111659 6.067274375E-05 1.639469010E-03 4.855037911E-04 3.827443578E-05 2.124070880E-05 1.134935485E-04-9.808379573E-05-4.470921299E-06-4.775251033E-05 9.707406841E-05 -2.488439435E-05 2.541962610E-06-2.177933507E-04 1.547377790E-03-5.856606808E-04 1.259166149E-04-4.570213995E-03-1.179559118E-05 1.009761598E-04 2.376051664E-04 1.940794759E-04-1.424875874E-05-4.270383039E-06 4.166181657E-05 7.438532814E-06 -2.872643495E-05-2.830631713E-05-4.543674586E-05 2.438770684E-06-2.409561479E-05 1.083092431E-05 1.701576265E-06 1.297406751E-05 1.708102228E-04-2.905424751E-06 3.854527104E-05-8.372130564E-07 2.999582753E-05-1.433903889E-05-6.288323601E-05 -2.046421045E-05 1.179983600E-05 7.089435049E-06 2.018205708E-04-1.713470308E-04 -8.786363492E-08 5.861483806E-05 1.271893036E-05-1.786935612E-05 4.544177881E-04 5.203169163E-05-6.633847071E-05 4.597321315E-04-4.588215073E-05-3.219337053E-05 4.035517159E-06-1.087463991E-05-3.248214985E-05-1.745268753E-06-1.925987132E-05 -3.082882660E-05-7.686629631E-07-6.036944477E-06 4.795195705E-02-1.384918211E-03 8.819321849E-03 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.353287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 9368.7 SECONDS ( 156.1 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 15911.0 SECONDS ( 265.2 MIN) CPU UTILIZATION: STEP = 115.03%, TOTAL = 58.88% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98439E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6330 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6180 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5628 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5576 - H 8 Y, SHELL 44, AO 149 0.5576 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5535 - C 6 XY, SHELL 36, AO 136 0.5357 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5176 - C 1 XY, SHELL 6, AO 21 0.5176 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4225 - C 6 X, SHELL 32, AO 118 0.4182 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4146 - C 5 X, SHELL 26, AO 95 0.4146 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4106 - C 12 X, SHELL 58, AO 171 0.4104 - C 1 Y, SHELL 2, AO 4 0.4104 - C 5 Y, SHELL 26, AO 96 0.4090 - C 6 Z, SHELL 32, AO 120 0.4081 - C 3 Y, SHELL 14, AO 50 0.4080 - C 6 Y, SHELL 32, AO 119 0.4075 - C 3 Z, SHELL 14, AO 51 0.3648 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3123 - H 18 S, SHELL 83, AO 222 0.3113 - H 7 S, SHELL 37, AO 139 0.3113 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3087 - H 17 S, SHELL 79, AO 216 0.3066 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3022 - H 11 S, SHELL 53, AO 163 0.2979 - C 6 YZ, SHELL 36, AO 138 0.2967 - C 1 XZ, SHELL 6, AO 22 0.2967 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2677 - H 18 X, SHELL 86, AO 225 0.2438 - H 11 Z, SHELL 56, AO 168 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2413 - C 1 YZ, SHELL 6, AO 23 0.2413 - C 5 YZ, SHELL 30, AO 115 0.2407 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2166 - C 6 XZ, SHELL 36, AO 137 0.2109 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1933 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1712 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1375 - C 5 ZZ, SHELL 30, AO 112 0.1375 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1324 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1290 - C 6 ZZ, SHELL 36, AO 135 0.1190 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1104 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 3 XX, SHELL 18, AO 64 0.1099 - C 1 YY, SHELL 6, AO 19 0.1099 - C 5 YY, SHELL 30, AO 111 0.1073 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1025 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9322E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8145E-01 - C 1 Z, SHELL 3, AO 9 0.8144E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7735E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7641E-01 - C 5 S, SHELL 27, AO 98 0.7641E-01 - C 1 S, SHELL 3, AO 6 0.7525E-01 - C 4 S, SHELL 21, AO 75 0.7525E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7264E-01 - C 2 Y, SHELL 9, AO 31 0.7170E-01 - C 1 Y, SHELL 3, AO 8 0.7170E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6937E-01 - C 2 X, SHELL 9, AO 30 0.6937E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6719E-01 - C 5 X, SHELL 27, AO 99 0.6719E-01 - C 1 X, SHELL 3, AO 7 0.6525E-01 - C 12 Z, SHELL 59, AO 177 0.6483E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2354E-01 - H 18 S, SHELL 84, AO 223 0.2310E-01 - H 7 S, SHELL 38, AO 140 0.2310E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2239E-01 - H 17 S, SHELL 80, AO 217 0.2198E-01 - H 16 S, SHELL 76, AO 211 0.2198E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2152E-01 - H 13 S, SHELL 64, AO 193 0.2151E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1939E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1473E-01 - C 6 Y, SHELL 34, AO 127 0.1419E-01 - C 6 X, SHELL 34, AO 126 0.1357E-01 - C 6 Z, SHELL 34, AO 128 0.1349E-01 - C 5 Z, SHELL 28, AO 105 0.1349E-01 - C 1 Z, SHELL 4, AO 13 0.1302E-01 - C 1 Y, SHELL 4, AO 12 0.1302E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1119E-01 - C 2 Y, SHELL 10, AO 35 0.1119E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9684E-02 - C 3 X, SHELL 16, AO 57 0.9411E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8403E-02 - H 18 S, SHELL 85, AO 224 0.8234E-02 - H 7 S, SHELL 39, AO 141 0.8234E-02 - H 15 S, SHELL 73, AO 206 0.7650E-02 - H 17 S, SHELL 81, AO 218 0.6773E-02 - H 13 S, SHELL 65, AO 194 0.6772E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5880E-02 - H 11 S, SHELL 55, AO 165 0.5847E-02 - H 8 S, SHELL 43, AO 147 0.5847E-02 - H 16 S, SHELL 77, AO 212 0.5173E-02 - C 6 X, SHELL 35, AO 130 0.4850E-02 - C 12 Z, SHELL 61, AO 185 0.3682E-02 - C 12 S, SHELL 60, AO 178 0.2851E-02 - C 12 X, SHELL 61, AO 183 0.2290E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2145E-02 - C 5 S, SHELL 28, AO 102 0.2145E-02 - C 1 S, SHELL 4, AO 10 0.1948E-02 - C 1 X, SHELL 5, AO 15 0.1948E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1606E-02 - C 4 X, SHELL 23, AO 84 0.1606E-02 - C 2 X, SHELL 11, AO 38 0.1234E-02 - C 4 Y, SHELL 23, AO 85 0.1233E-02 - C 2 Y, SHELL 11, AO 39 0.1220E-02 - C 1 Y, SHELL 5, AO 16 0.1220E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1084E-02 - C 5 Z, SHELL 29, AO 109 0.1084E-02 - C 1 Z, SHELL 5, AO 17 0.9909E-03 - C 3 X, SHELL 17, AO 61 0.9152E-03 - C 4 Z, SHELL 23, AO 86 0.9151E-03 - C 2 Z, SHELL 11, AO 40 0.8396E-03 - C 6 Y, SHELL 35, AO 131 0.6912E-03 - C 3 Z, SHELL 17, AO 63 0.5958E-03 - C 3 Y, SHELL 17, AO 62 0.1334E-03 - C 12 S, SHELL 61, AO 182 0.4328E-04 - C 4 S, SHELL 23, AO 83 0.4327E-04 - C 2 S, SHELL 11, AO 37 0.4271E-04 - C 5 S, SHELL 29, AO 106 0.4270E-04 - C 1 S, SHELL 5, AO 14 0.4064E-04 - C 6 S, SHELL 35, AO 129 0.3107E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350444439 70118 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.39 , TOTAL = 9379.1 SECONDS ( 156.3 MIN) WALL CLOCK TIME: STEP = 10.66 , TOTAL = 15921.6 SECONDS ( 265.4 MIN) CPU UTILIZATION: STEP = 97.48%, TOTAL = 58.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304978904 -273.304978904 0.005909503 0.000355805 0.000000000 1.000000000 2 1 0 -273.304991758 -0.000012854 0.005580931 0.000077524 0.000000000 1.000000000 3 2 0 -273.304992842 -0.000001084 0.000541955 0.000027197 0.000000000 1.000000000 4 3 0 -273.304992893 -0.000000052 0.000350157 0.000007644 0.000000000 1.000000000 5 4 0 -273.304992899 -0.000000005 0.000080807 0.000001887 0.000000000 1.000000000 6 5 0 -273.304992899 0.000000000 0.000009834 0.000000348 0.000000000 1.000000000 7 6 0 -273.304992899 0.000000000 0.000007367 0.000000150 0.000000000 1.000000000 8 7 0 -273.304992899 0.000000000 0.000001284 0.000000030 0.000000000 1.000000000 9 8 0 -273.304992899 0.000000000 0.000000212 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.42 SECONDS ( 2.05 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3049928989 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.53 , TOTAL = 9397.7 SECONDS ( 156.6 MIN) WALL CLOCK TIME: STEP = 29.64 , TOTAL = 15951.3 SECONDS ( 265.9 MIN) CPU UTILIZATION: STEP = 62.53%, TOTAL = 58.91% Smallest alpha-alpha delta epsilon is: 0.48942336 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3049928989 E(1)= 0.0 E(2)= -1.0719137073 E(MP2)= -274.3769066062 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.89 , TOTAL = 9426.6 SECONDS ( 157.1 MIN) WALL CLOCK TIME: STEP = 28.04 , TOTAL = 15979.3 SECONDS ( 266.3 MIN) CPU UTILIZATION: STEP = 103.04%, TOTAL = 58.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.68 , TOTAL = 9450.2 SECONDS ( 157.5 MIN) WALL CLOCK TIME: STEP = 22.70 , TOTAL = 16002.0 SECONDS ( 266.7 MIN) CPU UTILIZATION: STEP = 104.33%, TOTAL = 59.06% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9450.4 SECONDS ( 157.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 16002.1 SECONDS ( 266.7 MIN) CPU UTILIZATION: STEP = 96.87%, TOTAL = 59.06% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.04 , TOTAL = 9472.4 SECONDS ( 157.9 MIN) WALL CLOCK TIME: STEP = 21.97 , TOTAL = 16024.1 SECONDS ( 267.1 MIN) CPU UTILIZATION: STEP = 100.31%, TOTAL = 59.11% $VIB IVIB= 2 IATOM= 6 ICOORD= 3 E= -274.3769066062 1.135018609E-05 5.741925382E-04 1.110572579E-03 7.925116746E-05 2.777710245E-04 2.537920221E-04-8.338249728E-05 2.256624986E-06-6.273829631E-05 8.107843380E-05 -2.720815874E-04 2.606994893E-04 1.121211817E-05-5.833062847E-04 1.123114207E-03 3.602824087E-04 1.089724882E-05-5.506044441E-03 3.205680646E-05-1.492905308E-04 -1.041881920E-04 3.723282699E-06 7.102206041E-05 1.071579403E-04 1.521382778E-05 -3.020273028E-05-3.681396674E-05-8.785926461E-05 1.124279785E-05 3.199808329E-05 1.106812611E-05-4.570941069E-06 5.317282224E-06 1.712689982E-04-8.671695382E-06 3.538290040E-05 1.654516710E-05 3.261234921E-05-4.006884849E-05-8.309458617E-05 -8.955275368E-06 3.369034814E-05 3.349935703E-05 1.487942368E-04-1.072801705E-04 2.815108686E-06-7.303379707E-05 1.078477770E-04 8.694741854E-04 7.941145650E-07 9.201024842E-04-1.351608577E-03-2.105499789E-06 1.904677769E-03-3.203680376E-05 2.779520622E-06-1.072289333E-05-2.990439644E-05 3.635979780E-07-1.704773858E-05 -3.095304908E-05-5.077715289E-07-9.448337241E-06 4.757050607E-02-1.685890289E-04 6.125426941E-03 ATOM 7 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.302613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 9472.5 SECONDS ( 157.9 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 16024.1 SECONDS ( 267.1 MIN) CPU UTILIZATION: STEP = 131.86%, TOTAL = 59.11% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98603E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6165 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5630 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5579 - H 16 Y, SHELL 78, AO 214 0.5575 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5550 - H 7 X, SHELL 40, AO 142 0.5546 - C 12 XY, SHELL 62, AO 189 0.5543 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5203 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 16 Z, SHELL 78, AO 215 0.4701 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3113 - H 7 S, SHELL 37, AO 139 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3058 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3056 - H 7 Z, SHELL 40, AO 144 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2970 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2414 - C 1 YZ, SHELL 6, AO 23 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1926 - H 7 Y, SHELL 40, AO 143 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1375 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1101 - C 1 YY, SHELL 6, AO 19 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8143E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7191E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6727E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2308E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2222E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1669E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1501E-01 - C 6 Y, SHELL 34, AO 127 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1412E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1349E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1306E-01 - C 1 Y, SHELL 4, AO 12 0.1243E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9693E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8266E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6614E-02 - H 10 S, SHELL 51, AO 159 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5860E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5229E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2159E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1960E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1233E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 2 Z, SHELL 11, AO 40 0.9156E-03 - C 4 Z, SHELL 23, AO 86 0.8592E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5955E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4316E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4098E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350378288 70105 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.08 , TOTAL = 9482.6 SECONDS ( 158.0 MIN) WALL CLOCK TIME: STEP = 10.45 , TOTAL = 16034.6 SECONDS ( 267.2 MIN) CPU UTILIZATION: STEP = 96.42%, TOTAL = 59.14% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305088864 -273.305088864 0.003733842 0.000070626 0.000000000 1.000000000 2 1 0 -273.305090163 -0.000001299 0.001053621 0.000022779 0.000000000 1.000000000 3 2 0 -273.305090286 -0.000000123 0.000203321 0.000005236 0.000000000 1.000000000 4 3 0 -273.305090290 -0.000000004 0.000136327 0.000002313 0.000000000 1.000000000 5 4 0 -273.305090291 0.000000000 0.000009373 0.000000299 0.000000000 1.000000000 6 5 0 -273.305090291 0.000000000 0.000005408 0.000000080 0.000000000 1.000000000 7 6 0 -273.305090291 0.000000000 0.000001573 0.000000024 0.000000000 1.000000000 8 7 0 -273.305090291 0.000000000 0.000000196 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.49 SECONDS ( 1.94 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050902908 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.54 , TOTAL = 9498.1 SECONDS ( 158.3 MIN) WALL CLOCK TIME: STEP = 15.14 , TOTAL = 16049.7 SECONDS ( 267.5 MIN) CPU UTILIZATION: STEP = 102.62%, TOTAL = 59.18% Smallest alpha-alpha delta epsilon is: 0.48911146 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050902908 E(1)= 0.0 E(2)= -1.0718412834 E(MP2)= -274.3769315742 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.28 , TOTAL = 9527.4 SECONDS ( 158.8 MIN) WALL CLOCK TIME: STEP = 28.46 , TOTAL = 16078.2 SECONDS ( 268.0 MIN) CPU UTILIZATION: STEP = 102.88%, TOTAL = 59.26% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.96 , TOTAL = 9551.3 SECONDS ( 159.2 MIN) WALL CLOCK TIME: STEP = 22.90 , TOTAL = 16101.1 SECONDS ( 268.4 MIN) CPU UTILIZATION: STEP = 104.63%, TOTAL = 59.32% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9551.5 SECONDS ( 159.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 16101.2 SECONDS ( 268.4 MIN) CPU UTILIZATION: STEP = 97.79%, TOTAL = 59.32% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.00 , TOTAL = 9573.5 SECONDS ( 159.6 MIN) WALL CLOCK TIME: STEP = 21.82 , TOTAL = 16123.1 SECONDS ( 268.7 MIN) CPU UTILIZATION: STEP = 100.79%, TOTAL = 59.38% $VIB IVIB= 2 IATOM= 7 ICOORD= 1 E= -274.3769315742 4.783614209E-04-3.557353000E-04 2.035471737E-04 3.755140199E-05 2.202263198E-04 -8.492654178E-05-6.514766102E-05-8.009195242E-06-7.941439794E-05 6.846441584E-05 -2.743702310E-05 6.163990164E-05-8.662766374E-05-2.725503764E-05-5.551317265E-05 1.341301887E-04 5.600037632E-05 4.816930861E-06-5.387027025E-04 4.145963894E-04 -2.492324164E-04 4.835602564E-05-2.905078570E-04 2.013976153E-04-4.297304723E-06 -2.425402386E-05-1.248270812E-05-6.253169127E-05 8.940962632E-06 1.542569561E-06 1.030675400E-05 5.873774013E-06 4.601981484E-06 1.766004222E-04-1.005838345E-05 3.922453516E-05 4.166260189E-06 3.083163473E-05-2.243717329E-05-5.175205962E-05 -9.361985804E-06-4.804143702E-06 5.119893752E-05-1.602990612E-05 8.605871653E-06 -9.718436151E-06 3.441602296E-05 2.474822536E-05-2.476424282E-05 6.604915008E-07 4.318361503E-05-6.112229788E-05-7.216839130E-06-5.043310552E-05-3.534992942E-05 3.827848812E-06-7.846412792E-06-3.734495228E-05 1.582771824E-06-1.880908167E-05 -3.177688569E-05-1.091040229E-06-7.409265790E-06 4.661043941E-02-1.078455189E-03 9.186227335E-03 ATOM 7 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.084476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 9573.5 SECONDS ( 159.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 16123.1 SECONDS ( 268.7 MIN) CPU UTILIZATION: STEP = 87.90%, TOTAL = 59.38% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98641E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 7 X, SHELL 40, AO 142 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5203 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4708 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4148 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4134 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3123 - H 7 S, SHELL 37, AO 139 0.3119 - H 7 Z, SHELL 40, AO 144 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2970 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2446 - C 1 YZ, SHELL 6, AO 23 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1961 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1572 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1379 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 1 YY, SHELL 6, AO 19 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9459E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8228E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7659E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7291E-01 - C 1 Y, SHELL 3, AO 8 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6732E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2351E-01 - H 7 S, SHELL 38, AO 140 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1662E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1243E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9693E-02 - C 3 X, SHELL 16, AO 57 0.9436E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8315E-02 - H 7 S, SHELL 39, AO 141 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2161E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1953E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1232E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9162E-03 - C 2 Z, SHELL 11, AO 40 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.8584E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4308E-04 - C 1 S, SHELL 5, AO 14 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4098E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350343277 70099 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.47 , TOTAL = 9584.0 SECONDS ( 159.7 MIN) WALL CLOCK TIME: STEP = 10.53 , TOTAL = 16133.6 SECONDS ( 268.9 MIN) CPU UTILIZATION: STEP = 99.39%, TOTAL = 59.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305013872 -273.305013872 0.001702285 0.000181844 0.000000000 1.000000000 2 1 0 -273.305017474 -0.000003602 0.000613490 0.000047644 0.000000000 1.000000000 3 2 0 -273.305017814 -0.000000340 0.000219079 0.000017286 0.000000000 1.000000000 4 3 0 -273.305017845 -0.000000032 0.000085989 0.000003300 0.000000000 1.000000000 5 4 0 -273.305017847 -0.000000002 0.000019672 0.000000939 0.000000000 1.000000000 6 5 0 -273.305017848 0.000000000 0.000004745 0.000000359 0.000000000 1.000000000 7 6 0 -273.305017848 0.000000000 0.000001208 0.000000064 0.000000000 1.000000000 8 7 0 -273.305017848 0.000000000 0.000000300 0.000000028 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.29 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050178475 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.35 , TOTAL = 9599.3 SECONDS ( 160.0 MIN) WALL CLOCK TIME: STEP = 16.22 , TOTAL = 16149.9 SECONDS ( 269.2 MIN) CPU UTILIZATION: STEP = 94.65%, TOTAL = 59.44% Smallest alpha-alpha delta epsilon is: 0.48902084 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050178475 E(1)= 0.0 E(2)= -1.0719043463 E(MP2)= -274.3769221938 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.84 , TOTAL = 9628.2 SECONDS ( 160.5 MIN) WALL CLOCK TIME: STEP = 28.75 , TOTAL = 16178.6 SECONDS ( 269.6 MIN) CPU UTILIZATION: STEP = 100.34%, TOTAL = 59.51% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.83 , TOTAL = 9649.0 SECONDS ( 160.8 MIN) WALL CLOCK TIME: STEP = 19.81 , TOTAL = 16198.4 SECONDS ( 270.0 MIN) CPU UTILIZATION: STEP = 105.14%, TOTAL = 59.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 9649.1 SECONDS ( 160.8 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 16198.6 SECONDS ( 270.0 MIN) CPU UTILIZATION: STEP = 105.37%, TOTAL = 59.57% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.73 , TOTAL = 9670.9 SECONDS ( 161.2 MIN) WALL CLOCK TIME: STEP = 21.77 , TOTAL = 16220.3 SECONDS ( 270.3 MIN) CPU UTILIZATION: STEP = 99.82%, TOTAL = 59.62% $VIB IVIB= 2 IATOM= 7 ICOORD= 2 E= -274.3769221938 -4.460922541E-04 2.201130132E-03-1.248741628E-03 6.208908745E-05 1.729888180E-05 7.071408111E-05-9.577288296E-05-5.901542186E-06-4.748969623E-05 6.649115344E-05 -2.626721662E-05 6.797077901E-05-6.937288090E-05 6.115128513E-06-3.370494732E-06 8.187114547E-05 2.269389527E-04-1.386034305E-04 4.485965719E-04-2.371140812E-03 1.280126718E-03 2.254683218E-06-4.367429012E-05 4.169796410E-05 6.146613715E-06 -2.827573247E-05-1.968955930E-05-5.329115856E-05 7.763630600E-06-8.999168750E-06 9.435352289E-06-4.394718933E-06 1.345379704E-05 1.704210235E-04-1.075796517E-05 3.914542386E-05 4.950944233E-06 3.045653829E-05-2.332707961E-05-5.147166547E-05 -1.069677841E-05-6.509047735E-06 5.424853371E-05-5.398171310E-07-2.805738376E-06 -8.304692968E-06 2.717998023E-05 2.973089957E-05-1.822434954E-05-8.555036367E-06 4.477208176E-05-6.856101488E-05-1.023734912E-05-5.222966726E-05-3.210543672E-05 3.717952820E-06-8.663084263E-06-3.232171573E-05 1.159256268E-06-1.879237814E-05 -3.098705768E-05-1.319194087E-06-8.390770449E-06 4.781940482E-02 3.315113498E-03 6.421752415E-03 ATOM 7 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.905481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 9670.9 SECONDS ( 161.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 16220.4 SECONDS ( 270.3 MIN) CPU UTILIZATION: STEP = 88.20%, TOTAL = 59.62% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98587E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 16 Y, SHELL 78, AO 214 0.5572 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5513 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5356 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5165 - C 1 XY, SHELL 6, AO 21 0.4707 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4146 - C 1 X, SHELL 2, AO 3 0.4134 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 5 Y, SHELL 26, AO 96 0.4107 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3108 - H 7 S, SHELL 37, AO 139 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3056 - H 7 Z, SHELL 40, AO 144 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2413 - C 1 YZ, SHELL 6, AO 23 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1906 - H 7 Y, SHELL 40, AO 143 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1377 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1097 - C 1 YY, SHELL 6, AO 19 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8144E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8019E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7633E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7135E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6717E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2288E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1304E-01 - C 1 Y, SHELL 4, AO 12 0.1243E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9690E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8212E-02 - H 7 S, SHELL 39, AO 141 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6769E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4859E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2154E-02 - C 1 S, SHELL 4, AO 10 0.1954E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9910E-03 - C 3 X, SHELL 17, AO 61 0.9172E-03 - C 2 Z, SHELL 11, AO 40 0.9158E-03 - C 4 Z, SHELL 23, AO 86 0.8585E-03 - C 6 Y, SHELL 35, AO 131 0.6920E-03 - C 3 Z, SHELL 17, AO 63 0.5960E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4306E-04 - C 1 S, SHELL 5, AO 14 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350392839 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.30 , TOTAL = 9681.2 SECONDS ( 161.4 MIN) WALL CLOCK TIME: STEP = 10.54 , TOTAL = 16230.9 SECONDS ( 270.5 MIN) CPU UTILIZATION: STEP = 97.71%, TOTAL = 59.65% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305104185 -273.305104185 0.001103382 0.000134361 0.000000000 1.000000000 2 1 0 -273.305106513 -0.000002328 0.000276297 0.000029176 0.000000000 1.000000000 3 2 0 -273.305106729 -0.000000216 0.000127253 0.000011342 0.000000000 1.000000000 4 3 0 -273.305106746 -0.000000018 0.000040970 0.000002329 0.000000000 1.000000000 5 4 0 -273.305106748 -0.000000001 0.000010775 0.000000784 0.000000000 1.000000000 6 5 0 -273.305106748 0.000000000 0.000002008 0.000000274 0.000000000 1.000000000 7 6 0 -273.305106748 0.000000000 0.000001363 0.000000072 0.000000000 1.000000000 8 7 0 -273.305106748 0.000000000 0.000000299 0.000000023 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.72 SECONDS ( 1.97 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051067478 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.83 , TOTAL = 9697.0 SECONDS ( 161.6 MIN) WALL CLOCK TIME: STEP = 15.78 , TOTAL = 16246.7 SECONDS ( 270.8 MIN) CPU UTILIZATION: STEP = 100.37%, TOTAL = 59.69% Smallest alpha-alpha delta epsilon is: 0.48922417 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051067478 E(1)= 0.0 E(2)= -1.0718202416 E(MP2)= -274.3769269893 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.27 , TOTAL = 9726.3 SECONDS ( 162.1 MIN) WALL CLOCK TIME: STEP = 30.28 , TOTAL = 16277.0 SECONDS ( 271.3 MIN) CPU UTILIZATION: STEP = 96.67%, TOTAL = 59.76% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.32 , TOTAL = 9749.6 SECONDS ( 162.5 MIN) WALL CLOCK TIME: STEP = 23.85 , TOTAL = 16300.8 SECONDS ( 271.7 MIN) CPU UTILIZATION: STEP = 97.80%, TOTAL = 59.81% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9749.8 SECONDS ( 162.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 16300.9 SECONDS ( 271.7 MIN) CPU UTILIZATION: STEP = 97.95%, TOTAL = 59.81% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.72 , TOTAL = 9771.5 SECONDS ( 162.9 MIN) WALL CLOCK TIME: STEP = 21.51 , TOTAL = 16322.5 SECONDS ( 272.0 MIN) CPU UTILIZATION: STEP = 100.97%, TOTAL = 59.87% $VIB IVIB= 2 IATOM= 7 ICOORD= 3 E= -274.3769269893 1.923268654E-04-1.200166015E-03 1.227470824E-03 1.178465031E-04-1.916425730E-04 2.076467863E-04-1.421504065E-04 2.278411966E-05-1.657520661E-05 6.875719499E-05 -1.801480675E-05 6.582655813E-05-7.601581250E-05 2.940274285E-06-3.581161640E-05 9.912074302E-05 1.906416241E-04-8.796642656E-05-2.126313829E-04 1.317818728E-03 -1.416895504E-03 6.151275424E-06-1.160238878E-04 9.093544518E-05 3.596002916E-06 -2.654781840E-05-3.124287073E-05-4.746715983E-05 1.453234807E-05-1.001282269E-05 1.133019831E-05-2.023888140E-05 2.315691993E-05 1.664570806E-04-8.535422855E-06 3.493284522E-05 4.063169696E-06 2.975862122E-05-2.376076155E-05-5.094687330E-05 -1.143241168E-05-6.746921768E-06 5.411903849E-05-4.409901534E-06 2.968409379E-06 -8.789503710E-06 3.060363945E-05 2.837460878E-05-2.399009302E-05-6.452819680E-06 4.241620571E-05-6.603845643E-05-9.783375368E-06-5.874203974E-05-3.192724971E-05 3.528726206E-06-7.981988642E-06-3.296812179E-05 1.790651686E-06-2.074575642E-05 -3.084301236E-05-1.150819298E-06-7.246686468E-06 4.783322446E-02-2.842958301E-03 1.016954808E-02 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.599557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.11 , TOTAL = 9771.6 SECONDS ( 162.9 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 16322.6 SECONDS ( 272.0 MIN) CPU UTILIZATION: STEP = 107.96%, TOTAL = 59.87% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98604E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5616 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5545 - H 7 X, SHELL 40, AO 142 0.5543 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5201 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4766 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4148 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4133 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 7 Z, SHELL 40, AO 144 0.3067 - H 8 S, SHELL 41, AO 145 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2989 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1602 - H 8 X, SHELL 44, AO 148 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1104 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1042 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9457E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8186E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7655E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7221E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6940E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6848E-01 - C 1 X, SHELL 3, AO 7 0.6841E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2241E-01 - H 8 S, SHELL 42, AO 146 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1665E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9437E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8240E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6614E-02 - H 10 S, SHELL 51, AO 159 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.5900E-02 - H 8 S, SHELL 43, AO 147 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4862E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2164E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1229E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9914E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 2 Z, SHELL 11, AO 40 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4317E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4299E-04 - C 1 S, SHELL 5, AO 14 0.4096E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350353610 70100 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.36 , TOTAL = 9781.9 SECONDS ( 163.0 MIN) WALL CLOCK TIME: STEP = 10.60 , TOTAL = 16333.2 SECONDS ( 272.2 MIN) CPU UTILIZATION: STEP = 97.71%, TOTAL = 59.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304997842 -273.304997842 0.004757909 0.000205089 0.000000000 1.000000000 2 1 0 -273.305002288 -0.000004446 0.001344866 0.000046682 0.000000000 1.000000000 3 2 0 -273.305002707 -0.000000418 0.000396989 0.000020073 0.000000000 1.000000000 4 3 0 -273.305002748 -0.000000042 0.000125476 0.000003572 0.000000000 1.000000000 5 4 0 -273.305002751 -0.000000003 0.000017149 0.000001295 0.000000000 1.000000000 6 5 0 -273.305002751 0.000000000 0.000005737 0.000000409 0.000000000 1.000000000 7 6 0 -273.305002751 0.000000000 0.000001177 0.000000071 0.000000000 1.000000000 8 7 0 -273.305002751 0.000000000 0.000000495 0.000000025 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.41 SECONDS ( 1.93 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050027512 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.52 , TOTAL = 9797.5 SECONDS ( 163.3 MIN) WALL CLOCK TIME: STEP = 16.89 , TOTAL = 16350.0 SECONDS ( 272.5 MIN) CPU UTILIZATION: STEP = 91.88%, TOTAL = 59.92% Smallest alpha-alpha delta epsilon is: 0.48910124 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050027512 E(1)= 0.0 E(2)= -1.0719159949 E(MP2)= -274.3769187461 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.36 , TOTAL = 9826.8 SECONDS ( 163.8 MIN) WALL CLOCK TIME: STEP = 28.68 , TOTAL = 16378.7 SECONDS ( 273.0 MIN) CPU UTILIZATION: STEP = 102.38%, TOTAL = 60.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.68 , TOTAL = 9849.5 SECONDS ( 164.2 MIN) WALL CLOCK TIME: STEP = 22.81 , TOTAL = 16401.5 SECONDS ( 273.4 MIN) CPU UTILIZATION: STEP = 99.44%, TOTAL = 60.05% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9849.7 SECONDS ( 164.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 16401.7 SECONDS ( 273.4 MIN) CPU UTILIZATION: STEP = 97.15%, TOTAL = 60.05% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.51 , TOTAL = 9871.2 SECONDS ( 164.5 MIN) WALL CLOCK TIME: STEP = 21.37 , TOTAL = 16423.0 SECONDS ( 273.7 MIN) CPU UTILIZATION: STEP = 100.69%, TOTAL = 60.11% $VIB IVIB= 2 IATOM= 8 ICOORD= 1 E= -274.3769187461 2.675929958E-03 1.305600785E-04 7.106936935E-04 2.705239724E-04 3.210521646E-05 1.229353437E-04-9.647410542E-05-4.434655546E-06-3.998401335E-05 7.041914453E-05 -1.822614574E-05 5.721557208E-05-8.568629456E-05-3.068420826E-05-6.194711657E-05 1.685838248E-04 2.794911616E-06 3.981262660E-05 1.085145425E-04 2.508348658E-05 2.538281208E-05-3.031033545E-03-1.505235744E-04-8.207333955E-04 1.934050796E-05 -2.878247342E-05-6.056753521E-05-6.289355713E-05 9.621666452E-06-6.953272401E-06 8.656992709E-06-4.571718273E-06 1.220003462E-05 1.757334403E-04-1.271643952E-05 3.906215884E-05 2.871553535E-06 2.862023257E-05-2.282471377E-05-5.159737469E-05 -8.859374247E-06-5.328440783E-06 5.269780113E-05-1.584731717E-05 8.081533763E-06 -8.045670044E-06 3.628687294E-05 2.510976328E-05-3.761212481E-05 5.920371312E-06 5.333740266E-05-6.876787479E-05 4.039855744E-07-4.833357081E-05-3.733092828E-05 3.123625998E-06-7.077196330E-06-4.308615427E-05 6.744905603E-07-1.216311596E-05 -3.074410951E-05-5.490313391E-07-7.918569165E-06 5.171054320E-02 5.177128752E-04 9.898546944E-03 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.511280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 9871.2 SECONDS ( 164.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 16423.1 SECONDS ( 273.7 MIN) CPU UTILIZATION: STEP = 84.53%, TOTAL = 60.11% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98479E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 16 Y, SHELL 78, AO 214 0.5568 - H 8 Y, SHELL 44, AO 149 0.5559 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5543 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5535 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5174 - C 1 XY, SHELL 6, AO 21 0.4708 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4148 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4095 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3066 - H 15 Z, SHELL 74, AO 209 0.3065 - H 7 Z, SHELL 40, AO 144 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3059 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2970 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1574 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1104 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1035 - C 1 XX, SHELL 6, AO 18 0.1034 - C 5 XX, SHELL 30, AO 110 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9458E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8158E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7652E-01 - C 1 S, SHELL 3, AO 6 0.7646E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7210E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6735E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2208E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1364E-01 - C 6 Z, SHELL 34, AO 128 0.1352E-01 - C 1 Z, SHELL 4, AO 13 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1316E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9698E-02 - C 3 X, SHELL 16, AO 57 0.9438E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8330E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 15 S, SHELL 73, AO 206 0.8247E-02 - H 7 S, SHELL 39, AO 141 0.7624E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.5883E-02 - H 11 S, SHELL 55, AO 165 0.5868E-02 - H 8 S, SHELL 43, AO 147 0.5854E-02 - H 16 S, SHELL 77, AO 212 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2304E-02 - C 6 S, SHELL 34, AO 125 0.2167E-02 - C 2 S, SHELL 10, AO 33 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2159E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1954E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1196E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.8587E-03 - C 6 Y, SHELL 35, AO 131 0.6923E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 2 S, SHELL 11, AO 37 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4093E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350356164 70101 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.11 , TOTAL = 9881.3 SECONDS ( 164.7 MIN) WALL CLOCK TIME: STEP = 10.28 , TOTAL = 16433.4 SECONDS ( 273.9 MIN) CPU UTILIZATION: STEP = 98.37%, TOTAL = 60.13% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305080474 -273.305080474 0.003931992 0.000074345 0.000000000 1.000000000 2 1 0 -273.305081665 -0.000001191 0.001084062 0.000026831 0.000000000 1.000000000 3 2 0 -273.305081777 -0.000000112 0.000173466 0.000004814 0.000000000 1.000000000 4 3 0 -273.305081782 -0.000000004 0.000064080 0.000003394 0.000000000 1.000000000 5 4 0 -273.305081782 -0.000000001 0.000005950 0.000000476 0.000000000 1.000000000 6 5 0 -273.305081782 0.000000000 0.000002423 0.000000154 0.000000000 1.000000000 7 6 0 -273.305081782 0.000000000 0.000001106 0.000000025 0.000000000 1.000000000 8 7 0 -273.305081782 0.000000000 0.000000081 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.49 SECONDS ( 2.06 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050817823 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.54 , TOTAL = 9897.8 SECONDS ( 165.0 MIN) WALL CLOCK TIME: STEP = 15.96 , TOTAL = 16449.3 SECONDS ( 274.2 MIN) CPU UTILIZATION: STEP = 103.58%, TOTAL = 60.17% Smallest alpha-alpha delta epsilon is: 0.48902186 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050817823 E(1)= 0.0 E(2)= -1.0718492663 E(MP2)= -274.3769310485 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.41 , TOTAL = 9926.3 SECONDS ( 165.4 MIN) WALL CLOCK TIME: STEP = 28.68 , TOTAL = 16478.0 SECONDS ( 274.6 MIN) CPU UTILIZATION: STEP = 99.06%, TOTAL = 60.24% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.22 , TOTAL = 9947.5 SECONDS ( 165.8 MIN) WALL CLOCK TIME: STEP = 19.88 , TOTAL = 16497.9 SECONDS ( 275.0 MIN) CPU UTILIZATION: STEP = 106.71%, TOTAL = 60.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 9947.6 SECONDS ( 165.8 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 16498.0 SECONDS ( 275.0 MIN) CPU UTILIZATION: STEP = 104.77%, TOTAL = 60.30% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.96 , TOTAL = 9969.6 SECONDS ( 166.2 MIN) WALL CLOCK TIME: STEP = 21.90 , TOTAL = 16519.9 SECONDS ( 275.3 MIN) CPU UTILIZATION: STEP = 100.32%, TOTAL = 60.35% $VIB IVIB= 2 IATOM= 8 ICOORD= 2 E= -274.3769310485 3.354754406E-05 5.147040255E-04-4.441795069E-05 5.430700637E-05 3.127431067E-05 5.360005436E-05-9.109339643E-05 5.296453296E-06-4.624686135E-05 6.771697606E-05 -2.054231081E-05 6.196507287E-05-7.184158463E-05-4.891879092E-05-5.652267228E-05 4.087956559E-04 3.725082985E-05 1.294904552E-04-2.045644073E-04 4.008132739E-06 -7.154197107E-05-1.326938940E-04-5.592875985E-04-3.441063633E-05 2.954535689E-06 -3.747178779E-05-1.448431055E-05-5.951359216E-05 1.218440560E-05-8.486127240E-06 1.039430286E-05-3.600070942E-06 1.279642964E-05 1.719735139E-04-1.002328634E-05 3.243119074E-05 1.714099214E-06 3.028582101E-05-2.213183151E-05-5.167935573E-05 -1.048175286E-05-6.164484439E-06 5.068503359E-05-1.962208919E-05 8.953352888E-06 -1.355718292E-05 3.317121023E-05 2.474474348E-05-1.163466045E-05 4.660514339E-05 8.197885284E-05-6.790649287E-05-1.231136133E-05-5.789567744E-05-3.250522659E-05 3.827546190E-06-7.841837880E-06-3.382112680E-05 4.347000620E-06-2.899892174E-05 -3.127774842E-05-6.958299547E-07-6.816868411E-06 4.750236118E-02-1.092609620E-03 9.598837397E-03 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.092156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9969.6 SECONDS ( 166.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 16520.0 SECONDS ( 275.3 MIN) CPU UTILIZATION: STEP = 43.32%, TOTAL = 60.35% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98542E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5592 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5549 - H 7 X, SHELL 40, AO 142 0.5546 - C 12 XY, SHELL 62, AO 189 0.5544 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5191 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 16 Z, SHELL 78, AO 215 0.4695 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4169 - C 2 X, SHELL 8, AO 26 0.4149 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4130 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3113 - H 7 S, SHELL 37, AO 139 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3060 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2962 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1585 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1102 - C 1 YY, SHELL 6, AO 19 0.1065 - C 6 XX, SHELL 36, AO 133 0.1039 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9458E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8145E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7713E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7219E-01 - C 1 Y, SHELL 3, AO 8 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6937E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6837E-01 - C 3 S, SHELL 15, AO 52 0.6779E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2211E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1665E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1361E-01 - C 6 Z, SHELL 34, AO 128 0.1348E-01 - C 5 Z, SHELL 28, AO 105 0.1346E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1308E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9434E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8244E-02 - H 15 S, SHELL 73, AO 206 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6766E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6608E-02 - H 10 S, SHELL 51, AO 159 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5862E-02 - H 8 S, SHELL 43, AO 147 0.5849E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2158E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1195E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 2 Z, SHELL 11, AO 40 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.8594E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 2 S, SHELL 11, AO 37 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4307E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4093E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350382192 70106 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.25 , TOTAL = 9979.9 SECONDS ( 166.3 MIN) WALL CLOCK TIME: STEP = 10.59 , TOTAL = 16530.6 SECONDS ( 275.5 MIN) CPU UTILIZATION: STEP = 96.74%, TOTAL = 60.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305047301 -273.305047301 0.001511274 0.000084487 0.000000000 1.000000000 2 1 0 -273.305048856 -0.000001555 0.000456064 0.000025131 0.000000000 1.000000000 3 2 0 -273.305048998 -0.000000141 0.000090470 0.000006945 0.000000000 1.000000000 4 3 0 -273.305049006 -0.000000009 0.000036717 0.000001907 0.000000000 1.000000000 5 4 0 -273.305049007 -0.000000001 0.000007870 0.000000429 0.000000000 1.000000000 6 5 0 -273.305049007 0.000000000 0.000002023 0.000000194 0.000000000 1.000000000 7 6 0 -273.305049007 0.000000000 0.000000926 0.000000067 0.000000000 1.000000000 8 7 0 -273.305049007 0.000000000 0.000000208 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.65 SECONDS ( 1.96 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050490071 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.76 , TOTAL = 9995.6 SECONDS ( 166.6 MIN) WALL CLOCK TIME: STEP = 16.95 , TOTAL = 16547.5 SECONDS ( 275.8 MIN) CPU UTILIZATION: STEP = 92.95%, TOTAL = 60.41% Smallest alpha-alpha delta epsilon is: 0.48907690 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050490071 E(1)= 0.0 E(2)= -1.0718810365 E(MP2)= -274.3769300436 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.23 , TOTAL = 10024.8 SECONDS ( 167.1 MIN) WALL CLOCK TIME: STEP = 30.02 , TOTAL = 16577.5 SECONDS ( 276.3 MIN) CPU UTILIZATION: STEP = 97.40%, TOTAL = 60.47% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.87 , TOTAL = 10045.7 SECONDS ( 167.4 MIN) WALL CLOCK TIME: STEP = 20.03 , TOTAL = 16597.6 SECONDS ( 276.6 MIN) CPU UTILIZATION: STEP = 104.18%, TOTAL = 60.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 10045.9 SECONDS ( 167.4 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 16597.7 SECONDS ( 276.6 MIN) CPU UTILIZATION: STEP = 106.74%, TOTAL = 60.53% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.68 , TOTAL = 10067.6 SECONDS ( 167.8 MIN) WALL CLOCK TIME: STEP = 21.66 , TOTAL = 16619.4 SECONDS ( 277.0 MIN) CPU UTILIZATION: STEP = 100.11%, TOTAL = 60.58% $VIB IVIB= 2 IATOM= 8 ICOORD= 3 E= -274.3769300436 7.171847734E-04 4.371346415E-05 6.786831582E-04-2.081464390E-04 2.414349432E-05 -2.952939437E-05-9.218722688E-05 6.186090037E-06-6.377383147E-05 7.004133950E-05 -1.974133325E-05 6.284636303E-05-8.801326699E-05-4.377123456E-05-6.302905740E-05 3.277657352E-04 2.436457833E-05 1.076630335E-04 2.269656548E-04 3.139390147E-05 7.632905114E-05-8.698705384E-04-9.201303546E-05-8.206533789E-04-3.955120893E-05 -3.325514483E-05 1.972245115E-05-4.794534905E-05 1.313321124E-05-1.772356806E-05 1.438292389E-05-1.740289795E-06 1.165628391E-05 1.763332524E-04-1.497528122E-05 4.449564484E-05 4.034936980E-06 3.113727807E-05-2.158280919E-05-5.146397284E-05 -1.086770091E-05-6.240339839E-06 5.188332319E-05-1.863911660E-05 9.985597714E-06 -1.016103071E-05 3.325218751E-05 2.258623998E-05-2.193103327E-05 4.082498177E-05 6.313636637E-05-6.397045200E-05-8.086017606E-06-5.299037238E-05-3.176721130E-05 4.544427120E-06-9.650980511E-06-3.212531007E-05-9.626657809E-06-5.018546920E-06 -3.145890020E-05 2.219826872E-08-6.911910731E-06 4.946503171E-02 9.223081398E-04 8.671661173E-03 ATOM 9 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.122257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 10067.6 SECONDS ( 167.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 16619.4 SECONDS ( 277.0 MIN) CPU UTILIZATION: STEP = 125.62%, TOTAL = 60.58% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98558E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5593 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5555 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5341 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4414 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4169 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4120 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3055 - H 10 Z, SHELL 52, AO 162 0.3052 - H 9 S, SHELL 45, AO 151 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2967 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2889 - C 2 XZ, SHELL 12, AO 45 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 14 Y, SHELL 70, AO 202 0.1927 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1565 - H 9 X, SHELL 48, AO 154 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1342 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1104 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1018 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8154E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7987E-01 - C 2 Z, SHELL 9, AO 32 0.7869E-01 - C 3 Z, SHELL 15, AO 55 0.7713E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7514E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7260E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6816E-01 - C 2 X, SHELL 9, AO 30 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6721E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.2113E-01 - H 9 S, SHELL 46, AO 152 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1494E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1238E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9430E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8330E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8244E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6711E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5849E-02 - H 8 S, SHELL 43, AO 147 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4857E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2851E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.1953E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9910E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 2 Z, SHELL 11, AO 40 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.8583E-03 - C 6 Y, SHELL 35, AO 131 0.6920E-03 - C 3 Z, SHELL 17, AO 63 0.5958E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 2 S, SHELL 11, AO 37 0.4323E-04 - C 4 S, SHELL 23, AO 83 0.4306E-04 - C 1 S, SHELL 5, AO 14 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4095E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350394807 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.16 , TOTAL = 10077.8 SECONDS ( 168.0 MIN) WALL CLOCK TIME: STEP = 10.52 , TOTAL = 16629.9 SECONDS ( 277.2 MIN) CPU UTILIZATION: STEP = 96.54%, TOTAL = 60.60% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305119907 -273.305119907 0.001117245 0.000252397 0.000000000 1.000000000 2 1 0 -273.305124327 -0.000004419 0.000343590 0.000044655 0.000000000 1.000000000 3 2 0 -273.305124742 -0.000000416 0.000133282 0.000025033 0.000000000 1.000000000 4 3 0 -273.305124783 -0.000000041 0.000080694 0.000003715 0.000000000 1.000000000 5 4 0 -273.305124786 -0.000000003 0.000011927 0.000001150 0.000000000 1.000000000 6 5 0 -273.305124786 0.000000000 0.000003898 0.000000352 0.000000000 1.000000000 7 6 0 -273.305124786 0.000000000 0.000002150 0.000000055 0.000000000 1.000000000 8 7 0 -273.305124786 0.000000000 0.000000514 0.000000020 0.000000000 1.000000000 9 8 0 -273.305124786 0.000000000 0.000000083 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.97 SECONDS ( 1.89 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.11 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051247861 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.11 , TOTAL = 10094.9 SECONDS ( 168.2 MIN) WALL CLOCK TIME: STEP = 17.86 , TOTAL = 16647.8 SECONDS ( 277.5 MIN) CPU UTILIZATION: STEP = 95.82%, TOTAL = 60.64% Smallest alpha-alpha delta epsilon is: 0.48902075 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051247861 E(1)= 0.0 E(2)= -1.0717941735 E(MP2)= -274.3769189596 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.03 , TOTAL = 10123.9 SECONDS ( 168.7 MIN) WALL CLOCK TIME: STEP = 28.86 , TOTAL = 16676.6 SECONDS ( 277.9 MIN) CPU UTILIZATION: STEP = 100.61%, TOTAL = 60.71% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.98 , TOTAL = 10146.9 SECONDS ( 169.1 MIN) WALL CLOCK TIME: STEP = 21.61 , TOTAL = 16698.2 SECONDS ( 278.3 MIN) CPU UTILIZATION: STEP = 106.33%, TOTAL = 60.77% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 10147.0 SECONDS ( 169.1 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 16698.4 SECONDS ( 278.3 MIN) CPU UTILIZATION: STEP = 104.61%, TOTAL = 60.77% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.64 , TOTAL = 10168.7 SECONDS ( 169.5 MIN) WALL CLOCK TIME: STEP = 22.01 , TOTAL = 16720.4 SECONDS ( 278.7 MIN) CPU UTILIZATION: STEP = 98.29%, TOTAL = 60.82% $VIB IVIB= 2 IATOM= 9 ICOORD= 1 E= -274.3769189596 1.422412293E-04 1.968154115E-05 1.404153312E-06 2.830645760E-03-6.171454653E-05 9.261523496E-04-6.562080177E-05 1.705557989E-05-4.351089293E-05 7.043540491E-05 -2.005112531E-05 5.998636642E-05-8.320551633E-05-3.036247338E-05-6.053840440E-05 1.272571278E-04 1.395019009E-05 3.994577731E-05 4.632379656E-05 1.937680867E-05 1.336996487E-05 1.005022675E-05-3.198023378E-05-1.526091972E-05-3.026012859E-03 6.816935650E-05-9.378750345E-04-1.219669656E-05 3.284536413E-06 1.293007952E-06 2.489154099E-06-5.585141225E-06 1.525380629E-05 1.557531898E-04-1.914667586E-05 4.299439501E-05 1.655843046E-06 2.589540560E-05-2.549828665E-05-5.424801641E-05 -1.130641989E-05-6.044230918E-06 5.494285834E-05-1.749944940E-05 9.257721664E-06 -8.761923520E-06 3.263055639E-05 2.769485399E-05-2.752748778E-05-7.092077888E-06 4.221488432E-05-6.843901542E-05-1.144323446E-07-5.241881126E-05-2.923188765E-05 3.753274268E-06-7.877310801E-06-3.479196478E-05 1.818236078E-06-2.134094007E-05 -3.175842192E-05-7.629093765E-07-9.202448738E-06 5.187363643E-02-9.863817356E-04 1.013725502E-02 ATOM 9 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.482435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10168.7 SECONDS ( 169.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 16720.4 SECONDS ( 278.7 MIN) CPU UTILIZATION: STEP = 88.34%, TOTAL = 60.82% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98422E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5617 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5553 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5357 - C 4 XY, SHELL 24, AO 90 0.5347 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4474 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4120 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 15 S, SHELL 71, AO 204 0.3093 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3064 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3055 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2952 - C 3 YZ, SHELL 18, AO 69 0.2913 - C 2 XZ, SHELL 12, AO 45 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1598 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9533E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8023E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7871E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7536E-01 - C 2 S, SHELL 9, AO 29 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7261E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6947E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2267E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2160E-01 - H 9 S, SHELL 46, AO 152 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1501E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1311E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1243E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1127E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9688E-02 - C 3 X, SHELL 16, AO 57 0.9441E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8330E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7620E-02 - H 17 S, SHELL 81, AO 218 0.6788E-02 - H 9 S, SHELL 47, AO 153 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6617E-02 - H 10 S, SHELL 51, AO 159 0.6614E-02 - H 14 S, SHELL 69, AO 200 0.5886E-02 - H 11 S, SHELL 55, AO 165 0.5853E-02 - H 8 S, SHELL 43, AO 147 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4862E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2167E-02 - C 2 S, SHELL 10, AO 33 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2158E-02 - C 1 S, SHELL 4, AO 10 0.2158E-02 - C 5 S, SHELL 28, AO 102 0.1953E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1196E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9909E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 4 Z, SHELL 23, AO 86 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6917E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4319E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4302E-04 - C 5 S, SHELL 29, AO 106 0.4093E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350356034 70101 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.09 , TOTAL = 10178.8 SECONDS ( 169.6 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 16730.8 SECONDS ( 278.8 MIN) CPU UTILIZATION: STEP = 97.80%, TOTAL = 60.84% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305079999 -273.305079999 0.001463322 0.000077445 0.000000000 1.000000000 2 1 0 -273.305081184 -0.000001185 0.000397624 0.000020338 0.000000000 1.000000000 3 2 0 -273.305081297 -0.000000113 0.000072105 0.000004898 0.000000000 1.000000000 4 3 0 -273.305081301 -0.000000004 0.000035326 0.000002857 0.000000000 1.000000000 5 4 0 -273.305081302 -0.000000001 0.000006638 0.000000330 0.000000000 1.000000000 6 5 0 -273.305081302 0.000000000 0.000002611 0.000000156 0.000000000 1.000000000 7 6 0 -273.305081302 0.000000000 0.000000615 0.000000036 0.000000000 1.000000000 8 7 0 -273.305081302 0.000000000 0.000000146 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.62 SECONDS ( 1.95 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050813018 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.71 , TOTAL = 10194.5 SECONDS ( 169.9 MIN) WALL CLOCK TIME: STEP = 17.21 , TOTAL = 16748.0 SECONDS ( 279.1 MIN) CPU UTILIZATION: STEP = 91.28%, TOTAL = 60.87% Smallest alpha-alpha delta epsilon is: 0.48906042 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050813018 E(1)= 0.0 E(2)= -1.0718498264 E(MP2)= -274.3769311282 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.91 , TOTAL = 10223.4 SECONDS ( 170.4 MIN) WALL CLOCK TIME: STEP = 28.76 , TOTAL = 16776.7 SECONDS ( 279.6 MIN) CPU UTILIZATION: STEP = 100.51%, TOTAL = 60.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.54 , TOTAL = 10245.0 SECONDS ( 170.7 MIN) WALL CLOCK TIME: STEP = 21.06 , TOTAL = 16797.8 SECONDS ( 280.0 MIN) CPU UTILIZATION: STEP = 102.29%, TOTAL = 60.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10245.1 SECONDS ( 170.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 16797.9 SECONDS ( 280.0 MIN) CPU UTILIZATION: STEP = 98.07%, TOTAL = 60.99% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.62 , TOTAL = 10266.7 SECONDS ( 171.1 MIN) WALL CLOCK TIME: STEP = 21.90 , TOTAL = 16819.8 SECONDS ( 280.3 MIN) CPU UTILIZATION: STEP = 98.74%, TOTAL = 61.04% $VIB IVIB= 2 IATOM= 9 ICOORD= 2 E= -274.3769311282 -6.747494048E-05 2.443748122E-05-6.932026735E-05-2.400712070E-05 5.158734055E-04 3.876202342E-05-3.659945498E-04 2.862293884E-05-1.519568014E-04 6.004749379E-05 -3.637605590E-05 5.836111307E-05-8.282149633E-05-2.799830708E-05-6.072607841E-05 1.261909099E-04 1.008822431E-05 2.476383204E-05 5.720249516E-05 1.581098714E-05 1.396968935E-05-7.426099600E-06-4.167454826E-05 2.194486674E-05 1.015529080E-04 -5.472285139E-04 4.586973944E-05 1.973415219E-04 1.910304697E-06 8.171282296E-05 1.350791580E-05-1.546637318E-05 1.892672956E-05 1.780051262E-04 3.908881930E-05 1.513375383E-05 8.620047669E-06 3.451634265E-05-2.032238703E-05-4.790204241E-05 -1.332360167E-05-5.770294612E-06 5.438785781E-05-1.656427344E-05 9.976106926E-06 -5.784323779E-06 3.012777075E-05 2.697479906E-05-2.351172519E-05-9.447698310E-07 5.031206842E-05-6.252968022E-05-1.187708485E-06-5.146126230E-05-4.657105244E-05 2.629564564E-06-1.939650640E-05-3.245263109E-05 9.696138850E-07-1.777178660E-05 -3.038061401E-05-3.311300919E-06-9.982160359E-06 4.826352512E-02-1.160061694E-03 8.163686785E-03 ATOM 9 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.207080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10266.8 SECONDS ( 171.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 16819.9 SECONDS ( 280.3 MIN) CPU UTILIZATION: STEP = 89.38%, TOTAL = 61.04% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98752E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6279 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5662 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5614 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5550 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5540 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5350 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4480 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4167 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4120 - C 2 Y, SHELL 8, AO 27 0.4114 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3093 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3059 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3055 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2917 - C 2 XZ, SHELL 12, AO 45 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1580 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1020 - C 2 XX, SHELL 12, AO 41 0.9530E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8031E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7716E-01 - C 6 S, SHELL 33, AO 121 0.7701E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7266E-01 - C 4 Y, SHELL 21, AO 77 0.7261E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6878E-01 - C 2 X, SHELL 9, AO 30 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6725E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2142E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1493E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1246E-01 - C 2 Z, SHELL 10, AO 36 0.1242E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9698E-02 - C 3 X, SHELL 16, AO 57 0.9449E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8249E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6758E-02 - H 9 S, SHELL 47, AO 153 0.6616E-02 - H 10 S, SHELL 51, AO 159 0.6614E-02 - H 14 S, SHELL 69, AO 200 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5854E-02 - H 8 S, SHELL 43, AO 147 0.5850E-02 - H 16 S, SHELL 77, AO 212 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1951E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 2 Z, SHELL 11, AO 40 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.8589E-03 - C 6 Y, SHELL 35, AO 131 0.6928E-03 - C 3 Z, SHELL 17, AO 63 0.5952E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 2 S, SHELL 11, AO 37 0.4318E-04 - C 4 S, SHELL 23, AO 83 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4302E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350372790 70104 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.83 , TOTAL = 10277.6 SECONDS ( 171.3 MIN) WALL CLOCK TIME: STEP = 11.14 , TOTAL = 16831.0 SECONDS ( 280.5 MIN) CPU UTILIZATION: STEP = 97.15%, TOTAL = 61.06% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305100934 -273.305100934 0.001502073 0.000092204 0.000000000 1.000000000 2 1 0 -273.305102539 -0.000001606 0.000422111 0.000023836 0.000000000 1.000000000 3 2 0 -273.305102688 -0.000000148 0.000104357 0.000007430 0.000000000 1.000000000 4 3 0 -273.305102697 -0.000000010 0.000058033 0.000002329 0.000000000 1.000000000 5 4 0 -273.305102698 -0.000000001 0.000011039 0.000000495 0.000000000 1.000000000 6 5 0 -273.305102698 0.000000000 0.000002689 0.000000196 0.000000000 1.000000000 7 6 0 -273.305102698 0.000000000 0.000001260 0.000000067 0.000000000 1.000000000 8 7 0 -273.305102698 0.000000000 0.000000212 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.26 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051026982 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.37 , TOTAL = 10292.9 SECONDS ( 171.5 MIN) WALL CLOCK TIME: STEP = 16.20 , TOTAL = 16847.2 SECONDS ( 280.8 MIN) CPU UTILIZATION: STEP = 94.85%, TOTAL = 61.10% Smallest alpha-alpha delta epsilon is: 0.48902743 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051026982 E(1)= 0.0 E(2)= -1.0718266919 E(MP2)= -274.3769293902 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.94 , TOTAL = 10321.9 SECONDS ( 172.0 MIN) WALL CLOCK TIME: STEP = 28.54 , TOTAL = 16875.8 SECONDS ( 281.3 MIN) CPU UTILIZATION: STEP = 101.40%, TOTAL = 61.16% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.32 , TOTAL = 10344.2 SECONDS ( 172.4 MIN) WALL CLOCK TIME: STEP = 20.48 , TOTAL = 16896.2 SECONDS ( 281.6 MIN) CPU UTILIZATION: STEP = 109.01%, TOTAL = 61.22% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10344.3 SECONDS ( 172.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 16896.4 SECONDS ( 281.6 MIN) CPU UTILIZATION: STEP = 98.13%, TOTAL = 61.22% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.64 , TOTAL = 10366.0 SECONDS ( 172.8 MIN) WALL CLOCK TIME: STEP = 21.22 , TOTAL = 16917.6 SECONDS ( 282.0 MIN) CPU UTILIZATION: STEP = 101.97%, TOTAL = 61.27% $VIB IVIB= 2 IATOM= 9 ICOORD= 3 E= -274.3769293902 -3.577075487E-04 3.231828206E-05-1.370727812E-04 9.157674246E-04 1.214587135E-05 8.260118267E-04 9.104292457E-05 2.007655714E-06 3.738449745E-05 6.746176785E-05 -1.074734512E-05 6.071186217E-05-8.245857903E-05-2.929116894E-05-5.929005577E-05 1.285824697E-04 5.846471601E-08 1.031995743E-05 6.047564797E-05 1.572986323E-05 7.662571607E-07-4.773710187E-05-2.731987599E-05 6.652835237E-05-8.999812645E-04 3.601077529E-05-9.027787816E-04 1.143296720E-04-3.882666544E-06 5.988328203E-05 1.229575611E-05 8.590591536E-07 1.248223268E-05 1.666613209E-04-5.354592524E-05 5.740940169E-05 1.376734278E-06 2.794885300E-05-2.808874858E-05-5.513875903E-05 -9.024944922E-06-4.367730245E-06 5.520385855E-05-1.609212606E-05 8.469123877E-06 -7.631001513E-06 2.957823606E-05 2.893206133E-05-1.690454024E-05 1.287878676E-06 5.036938465E-05-6.000370200E-05-5.488381263E-06-5.234991505E-05-1.821204705E-05 -7.340721191E-07-3.392779284E-06-3.150061963E-05 1.387107647E-08-2.017152321E-05 -3.592241372E-05-1.832303359E-06-1.175592364E-05 5.010150337E-02-1.133210543E-03 9.429916566E-03 ATOM 10 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.880182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10366.0 SECONDS ( 172.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 16917.6 SECONDS ( 282.0 MIN) CPU UTILIZATION: STEP = 89.05%, TOTAL = 61.27% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98555E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 19 X, SHELL 90, AO 231 0.6280 - H 21 X, SHELL 98, AO 243 0.6163 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5771 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5634 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5552 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5340 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4478 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4169 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4122 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 15 S, SHELL 71, AO 204 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3066 - H 10 Z, SHELL 52, AO 162 0.3063 - H 13 S, SHELL 63, AO 192 0.3061 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2909 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2415 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1935 - H 10 Y, SHELL 52, AO 161 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 2 YY, SHELL 12, AO 42 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8031E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7287E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6934E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3087E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2268E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2199E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - C 12 Y, SHELL 61, AO 184 0.2151E-01 - H 9 S, SHELL 46, AO 152 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1487E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1346E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1242E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9693E-02 - C 3 X, SHELL 16, AO 57 0.9437E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8243E-02 - H 7 S, SHELL 39, AO 141 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6760E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6596E-02 - H 10 S, SHELL 51, AO 159 0.5880E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5850E-02 - H 8 S, SHELL 43, AO 147 0.5228E-02 - C 6 X, SHELL 35, AO 130 0.4866E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2855E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2163E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2155E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1598E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9918E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 4 Z, SHELL 23, AO 86 0.9155E-03 - C 2 Z, SHELL 11, AO 40 0.8587E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5955E-03 - C 3 Y, SHELL 17, AO 62 0.1337E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4313E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350387323 70107 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.83 , TOTAL = 10376.8 SECONDS ( 172.9 MIN) WALL CLOCK TIME: STEP = 11.32 , TOTAL = 16928.9 SECONDS ( 282.1 MIN) CPU UTILIZATION: STEP = 95.67%, TOTAL = 61.30% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305060172 -273.305060172 0.002078870 0.000075736 0.000000000 1.000000000 2 1 0 -273.305061436 -0.000001264 0.000527874 0.000021156 0.000000000 1.000000000 3 2 0 -273.305061557 -0.000000121 0.000117063 0.000004037 0.000000000 1.000000000 4 3 0 -273.305061561 -0.000000004 0.000065283 0.000002097 0.000000000 1.000000000 5 4 0 -273.305061562 0.000000000 0.000004349 0.000000321 0.000000000 1.000000000 6 5 0 -273.305061562 0.000000000 0.000002423 0.000000066 0.000000000 1.000000000 7 6 0 -273.305061562 0.000000000 0.000000465 0.000000020 0.000000000 1.000000000 8 7 0 -273.305061562 0.000000000 0.000000085 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.26 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050615618 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.30 , TOTAL = 10392.1 SECONDS ( 173.2 MIN) WALL CLOCK TIME: STEP = 17.61 , TOTAL = 16946.6 SECONDS ( 282.4 MIN) CPU UTILIZATION: STEP = 86.88%, TOTAL = 61.32% Smallest alpha-alpha delta epsilon is: 0.48899159 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050615618 E(1)= 0.0 E(2)= -1.0718690343 E(MP2)= -274.3769305960 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.02 , TOTAL = 10421.2 SECONDS ( 173.7 MIN) WALL CLOCK TIME: STEP = 28.44 , TOTAL = 16975.0 SECONDS ( 282.9 MIN) CPU UTILIZATION: STEP = 102.02%, TOTAL = 61.39% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.92 , TOTAL = 10443.1 SECONDS ( 174.1 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 16995.2 SECONDS ( 283.3 MIN) CPU UTILIZATION: STEP = 108.50%, TOTAL = 61.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 10443.2 SECONDS ( 174.1 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 16995.4 SECONDS ( 283.3 MIN) CPU UTILIZATION: STEP = 106.67%, TOTAL = 61.45% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.48 , TOTAL = 10464.7 SECONDS ( 174.4 MIN) WALL CLOCK TIME: STEP = 21.19 , TOTAL = 17016.5 SECONDS ( 283.6 MIN) CPU UTILIZATION: STEP = 101.37%, TOTAL = 61.50% $VIB IVIB= 2 IATOM= 10 ICOORD= 1 E= -274.3769305960 -1.096104415E-04-1.694308249E-04-2.061350911E-04 6.131348113E-04 3.691537920E-04 2.988188057E-04-8.886496802E-05-3.082917092E-05-6.075530244E-05 6.650960663E-05 -2.495468150E-05 6.472851020E-05-8.250715881E-05-2.707526130E-05-6.017107826E-05 1.620053992E-04 1.851154550E-05-5.827149862E-06 4.735413480E-05 1.917201825E-05 2.142078892E-05-1.318249120E-05-3.529463152E-05 3.554650150E-05 4.724730031E-05 2.254154671E-04 1.502697288E-04-6.271004044E-04-3.462972864E-04-2.420045952E-04 1.327348219E-05-9.717495210E-07 1.424629512E-05 1.674655301E-04-1.675216628E-05 3.411253604E-05 1.514802457E-06 2.657088255E-05-2.620285008E-05-5.615735449E-05 -1.030524663E-05-6.125002148E-06 5.481415984E-05-1.689170363E-05 1.011042722E-05 -7.413527668E-06 3.019443415E-05 2.799549076E-05-2.550366807E-05-1.149067137E-06 4.562539567E-05-6.638160362E-05-1.260272317E-05-5.991596595E-05-3.174163672E-05 4.769033061E-06-9.890789911E-06-3.231535144E-05 4.254479099E-07-2.034024277E-05 -3.254062140E-05-1.658107024E-06-5.506411582E-06 4.673817088E-02 9.105611843E-04 8.910741053E-03 ATOM 10 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.080066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 10464.8 SECONDS ( 174.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 17016.6 SECONDS ( 283.6 MIN) CPU UTILIZATION: STEP = 134.38%, TOTAL = 61.50% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98557E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5594 - H 10 X, SHELL 52, AO 160 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5374 - C 2 XY, SHELL 12, AO 44 0.5358 - C 4 XY, SHELL 24, AO 90 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4475 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4114 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4082 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3108 - H 10 Z, SHELL 52, AO 162 0.3101 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3063 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2913 - C 2 XZ, SHELL 12, AO 45 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2431 - C 2 YZ, SHELL 12, AO 46 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1955 - H 10 Y, SHELL 52, AO 161 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1596 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1346 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1108 - C 2 YY, SHELL 12, AO 42 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9535E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9030E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8092E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7543E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7344E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6945E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2303E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1501E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1244E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9431E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6674E-02 - H 10 S, SHELL 51, AO 159 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.5884E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4863E-02 - C 12 Z, SHELL 61, AO 185 0.3685E-02 - C 12 S, SHELL 60, AO 178 0.2855E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2169E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9920E-03 - C 3 X, SHELL 17, AO 61 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.9155E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5954E-03 - C 3 Y, SHELL 17, AO 62 0.1337E-03 - C 12 S, SHELL 61, AO 182 0.4323E-04 - C 4 S, SHELL 23, AO 83 0.4320E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3112E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350340485 70098 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.25 , TOTAL = 10475.0 SECONDS ( 174.6 MIN) WALL CLOCK TIME: STEP = 10.34 , TOTAL = 17026.9 SECONDS ( 283.8 MIN) CPU UTILIZATION: STEP = 99.11%, TOTAL = 61.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305014621 -273.305014621 0.000995428 0.000189610 0.000000000 1.000000000 2 1 0 -273.305018218 -0.000003597 0.000379125 0.000038909 0.000000000 1.000000000 3 2 0 -273.305018555 -0.000000336 0.000100298 0.000017884 0.000000000 1.000000000 4 3 0 -273.305018587 -0.000000032 0.000049444 0.000003199 0.000000000 1.000000000 5 4 0 -273.305018589 -0.000000002 0.000017465 0.000001137 0.000000000 1.000000000 6 5 0 -273.305018589 0.000000000 0.000002995 0.000000368 0.000000000 1.000000000 7 6 0 -273.305018589 0.000000000 0.000001077 0.000000065 0.000000000 1.000000000 8 7 0 -273.305018589 0.000000000 0.000000304 0.000000029 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.79 SECONDS ( 1.97 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050185887 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.91 , TOTAL = 10490.9 SECONDS ( 174.8 MIN) WALL CLOCK TIME: STEP = 15.81 , TOTAL = 17042.7 SECONDS ( 284.0 MIN) CPU UTILIZATION: STEP = 100.66%, TOTAL = 61.56% Smallest alpha-alpha delta epsilon is: 0.48906236 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050185887 E(1)= 0.0 E(2)= -1.0719036215 E(MP2)= -274.3769222102 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.53 , TOTAL = 10519.5 SECONDS ( 175.3 MIN) WALL CLOCK TIME: STEP = 28.39 , TOTAL = 17071.1 SECONDS ( 284.5 MIN) CPU UTILIZATION: STEP = 100.50%, TOTAL = 61.62% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.37 , TOTAL = 10539.8 SECONDS ( 175.7 MIN) WALL CLOCK TIME: STEP = 20.25 , TOTAL = 17091.4 SECONDS ( 284.9 MIN) CPU UTILIZATION: STEP = 100.61%, TOTAL = 61.67% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10540.0 SECONDS ( 175.7 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 17091.5 SECONDS ( 284.9 MIN) CPU UTILIZATION: STEP = 96.57%, TOTAL = 61.67% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.96 , TOTAL = 10561.9 SECONDS ( 176.0 MIN) WALL CLOCK TIME: STEP = 22.32 , TOTAL = 17113.8 SECONDS ( 285.2 MIN) CPU UTILIZATION: STEP = 98.42%, TOTAL = 61.72% $VIB IVIB= 2 IATOM= 10 ICOORD= 2 E= -274.3769222102 -7.732149638E-05 1.002229376E-05-8.556557878E-05 3.844750239E-04 2.191356988E-03 1.239765798E-03-5.617398867E-05 2.369309741E-04 1.111789932E-04 6.134773600E-05 1.230988892E-05 8.161571006E-06-7.904105066E-05-3.554500003E-05-6.326468825E-05 1.331042771E-04-1.308798820E-06 2.298532439E-05 4.979072313E-05 1.112421329E-05 1.450098252E-05-9.628687848E-06-3.261480510E-05 2.756512071E-05-6.191619059E-06 -3.808010252E-05-3.558547279E-05-4.068959988E-04-2.363997436E-03-1.274788918E-03 1.474292748E-05-1.130459225E-05 1.318370679E-05 1.789244952E-04-1.916136128E-05 5.388964301E-05 4.908185709E-06 2.748698772E-05-2.422743945E-05-5.187945543E-05 6.154341582E-06 5.895192308E-06 5.374446788E-05-1.679917173E-05 1.033253155E-05 -9.143739097E-06 3.020991909E-05 2.813158298E-05-2.230123471E-05 1.007800804E-06 4.809118322E-05-6.159018739E-05-2.209516355E-06-5.265165267E-05-2.912799856E-05 -1.720648292E-06-1.056471427E-05-3.342711697E-05 6.026000806E-07-2.033706856E-05 -3.831526378E-05-4.464574275E-06-1.669609679E-05 4.803143809E-02 3.118109669E-03 1.118473624E-02 ATOM 10 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.673642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 10562.0 SECONDS ( 176.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 17113.9 SECONDS ( 285.2 MIN) CPU UTILIZATION: STEP = 129.68%, TOTAL = 61.72% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98624E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 19 X, SHELL 90, AO 231 0.6280 - H 21 X, SHELL 98, AO 243 0.6163 - H 18 Y, SHELL 86, AO 226 0.5975 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5637 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5585 - H 10 X, SHELL 52, AO 160 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5376 - C 2 XY, SHELL 12, AO 44 0.5358 - C 4 XY, SHELL 24, AO 90 0.5186 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4171 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4124 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 2 Z, SHELL 8, AO 28 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3098 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 10 Z, SHELL 52, AO 162 0.3067 - H 15 Z, SHELL 74, AO 209 0.3066 - H 7 Z, SHELL 40, AO 144 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2418 - C 2 YZ, SHELL 12, AO 46 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1956 - H 10 Y, SHELL 52, AO 161 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1342 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1111 - C 2 YY, SHELL 12, AO 42 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9027E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8033E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7537E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7348E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6945E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2290E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2222E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2199E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 6 Y, SHELL 34, AO 127 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1348E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1238E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1126E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9439E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8333E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8244E-02 - H 7 S, SHELL 39, AO 141 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6768E-02 - H 9 S, SHELL 47, AO 153 0.6641E-02 - H 10 S, SHELL 51, AO 159 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.5879E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3681E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2167E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9906E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 4 Z, SHELL 23, AO 86 0.9158E-03 - C 2 Z, SHELL 11, AO 40 0.8584E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5958E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4099E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350358823 70101 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.23 , TOTAL = 10572.2 SECONDS ( 176.2 MIN) WALL CLOCK TIME: STEP = 10.53 , TOTAL = 17124.4 SECONDS ( 285.4 MIN) CPU UTILIZATION: STEP = 97.23%, TOTAL = 61.74% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305027718 -273.305027718 0.000978331 0.000122562 0.000000000 1.000000000 2 1 0 -273.305030042 -0.000002324 0.000261268 0.000036723 0.000000000 1.000000000 3 2 0 -273.305030260 -0.000000218 0.000076705 0.000011101 0.000000000 1.000000000 4 3 0 -273.305030279 -0.000000019 0.000042160 0.000002250 0.000000000 1.000000000 5 4 0 -273.305030280 -0.000000001 0.000008709 0.000000796 0.000000000 1.000000000 6 5 0 -273.305030280 0.000000000 0.000002652 0.000000268 0.000000000 1.000000000 7 6 0 -273.305030280 0.000000000 0.000001182 0.000000066 0.000000000 1.000000000 8 7 0 -273.305030280 0.000000000 0.000000158 0.000000023 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.58 SECONDS ( 1.95 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050302800 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.65 , TOTAL = 10587.9 SECONDS ( 176.5 MIN) WALL CLOCK TIME: STEP = 17.25 , TOTAL = 17141.6 SECONDS ( 285.7 MIN) CPU UTILIZATION: STEP = 90.71%, TOTAL = 61.77% Smallest alpha-alpha delta epsilon is: 0.48888403 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050302800 E(1)= 0.0 E(2)= -1.0718964737 E(MP2)= -274.3769267537 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.64 , TOTAL = 10616.5 SECONDS ( 176.9 MIN) WALL CLOCK TIME: STEP = 28.41 , TOTAL = 17170.0 SECONDS ( 286.2 MIN) CPU UTILIZATION: STEP = 100.83%, TOTAL = 61.83% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.23 , TOTAL = 10639.7 SECONDS ( 177.3 MIN) WALL CLOCK TIME: STEP = 21.54 , TOTAL = 17191.6 SECONDS ( 286.5 MIN) CPU UTILIZATION: STEP = 107.86%, TOTAL = 61.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10639.9 SECONDS ( 177.3 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 17191.7 SECONDS ( 286.5 MIN) CPU UTILIZATION: STEP = 96.58%, TOTAL = 61.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.67 , TOTAL = 10661.5 SECONDS ( 177.7 MIN) WALL CLOCK TIME: STEP = 21.53 , TOTAL = 17213.3 SECONDS ( 286.9 MIN) CPU UTILIZATION: STEP = 100.62%, TOTAL = 61.94% $VIB IVIB= 2 IATOM= 10 ICOORD= 3 E= -274.3769267537 -2.251488097E-05 2.379473683E-04 7.391097051E-05 2.973124991E-04 1.218317166E-03 1.357950941E-03-1.182047089E-04-1.650244685E-04-1.541381245E-04 7.743951454E-05 -5.675587155E-05 8.382233933E-05-8.278546950E-05-3.411666708E-05-5.664773206E-05 8.461992639E-05-9.534455023E-06 6.480290470E-05 6.176052072E-05 1.385095927E-05 9.385330087E-06-6.798704051E-06-3.386271502E-05 1.614885213E-05 1.101632412E-05 6.001287027E-05 4.722155503E-05-2.873269282E-04-1.263940381E-03-1.443149321E-03 9.209573922E-06 3.474232074E-06 6.726494157E-06 1.632209499E-04-1.321543053E-05 2.741061702E-05 3.233908098E-06 3.095809761E-05-2.199132448E-05-5.263980681E-05 -2.151846239E-05-1.258720989E-05 5.521269166E-05-1.531957494E-05 7.765088447E-06 -7.712516007E-06 3.118842980E-05 2.670866912E-05-2.364557942E-05-4.641100456E-06 4.545189654E-05-6.389714709E-05 1.579987553E-05-4.236058278E-05-3.426023312E-05 4.358922461E-06-1.037642101E-05-3.184879392E-05 1.503241927E-06-1.868492477E-05 -3.139114111E-05 5.179643949E-07-7.370016506E-06 4.753851394E-02 2.920457954E-03 1.038175229E-02 ATOM 11 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.444621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10661.6 SECONDS ( 177.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 17213.3 SECONDS ( 286.9 MIN) CPU UTILIZATION: STEP = 75.33%, TOTAL = 61.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98225E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5944 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5655 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5545 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4113 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4072 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3016 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2397 - H 11 Z, SHELL 56, AO 168 0.2161 - C 3 XZ, SHELL 18, AO 68 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2143 - H 11 X, SHELL 56, AO 166 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1336 - C 3 ZZ, SHELL 18, AO 66 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1102 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9528E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7788E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7646E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7264E-01 - C 4 Y, SHELL 21, AO 77 0.7264E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7012E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6826E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2126E-01 - C 12 X, SHELL 60, AO 179 0.1913E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1240E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1032E-01 - H 19 S, SHELL 89, AO 230 0.1032E-01 - H 21 S, SHELL 97, AO 242 0.9719E-02 - C 3 X, SHELL 16, AO 57 0.9406E-02 - C 3 Z, SHELL 16, AO 59 0.8638E-02 - H 20 S, SHELL 93, AO 236 0.8334E-02 - H 18 S, SHELL 85, AO 224 0.8244E-02 - H 7 S, SHELL 39, AO 141 0.8244E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6614E-02 - H 14 S, SHELL 69, AO 200 0.6614E-02 - H 10 S, SHELL 51, AO 159 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5837E-02 - H 11 S, SHELL 55, AO 165 0.5230E-02 - C 6 X, SHELL 35, AO 130 0.4859E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2851E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1763E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.9899E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 4 Z, SHELL 23, AO 86 0.9158E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6926E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1334E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3105E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350388901 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.30 , TOTAL = 10671.9 SECONDS ( 177.9 MIN) WALL CLOCK TIME: STEP = 10.59 , TOTAL = 17223.9 SECONDS ( 287.1 MIN) CPU UTILIZATION: STEP = 97.22%, TOTAL = 61.96% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305116005 -273.305116005 0.001945749 0.000339081 0.000000000 1.000000000 2 1 0 -273.305119254 -0.000003249 0.000776137 0.000058640 0.000000000 1.000000000 3 2 0 -273.305119564 -0.000000309 0.000139768 0.000033499 0.000000000 1.000000000 4 3 0 -273.305119596 -0.000000032 0.000055335 0.000005745 0.000000000 1.000000000 5 4 0 -273.305119598 -0.000000002 0.000013821 0.000001247 0.000000000 1.000000000 6 5 0 -273.305119598 0.000000000 0.000005628 0.000000400 0.000000000 1.000000000 7 6 0 -273.305119598 0.000000000 0.000002207 0.000000061 0.000000000 1.000000000 8 7 0 -273.305119598 0.000000000 0.000000220 0.000000031 0.000000000 1.000000000 9 8 0 -273.305119598 0.000000000 0.000000112 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.19 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3051195978 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.25 , TOTAL = 10689.1 SECONDS ( 178.2 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 17244.1 SECONDS ( 287.4 MIN) CPU UTILIZATION: STEP = 85.48%, TOTAL = 61.99% Smallest alpha-alpha delta epsilon is: 0.48902709 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051195978 E(1)= 0.0 E(2)= -1.0718039535 E(MP2)= -274.3769235513 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.80 , TOTAL = 10718.9 SECONDS ( 178.6 MIN) WALL CLOCK TIME: STEP = 30.32 , TOTAL = 17274.4 SECONDS ( 287.9 MIN) CPU UTILIZATION: STEP = 98.26%, TOTAL = 62.05% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.68 , TOTAL = 10740.6 SECONDS ( 179.0 MIN) WALL CLOCK TIME: STEP = 22.77 , TOTAL = 17297.2 SECONDS ( 288.3 MIN) CPU UTILIZATION: STEP = 95.23%, TOTAL = 62.09% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10740.7 SECONDS ( 179.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 17297.3 SECONDS ( 288.3 MIN) CPU UTILIZATION: STEP = 97.09%, TOTAL = 62.09% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.92 , TOTAL = 10762.7 SECONDS ( 179.4 MIN) WALL CLOCK TIME: STEP = 22.48 , TOTAL = 17319.8 SECONDS ( 288.7 MIN) CPU UTILIZATION: STEP = 97.50%, TOTAL = 62.14% $VIB IVIB= 2 IATOM= 11 ICOORD= 1 E= -274.3769235513 -8.719412797E-05 1.913896776E-05-6.410054945E-05 4.374032571E-05 1.377540302E-05 9.343615182E-05 1.820336520E-03 4.756209746E-06-1.362215787E-03 4.597299050E-05 -9.810866322E-06 1.013980291E-04-8.993143440E-05-2.637390774E-05-5.564473373E-05 1.321131264E-04 9.294736102E-06 2.404455591E-05 5.261509700E-05 1.441116528E-05 1.305149850E-05-9.302481381E-06-3.292401805E-05 3.054268224E-05-5.739595481E-06 -2.554035309E-05-1.852135650E-05-5.440350020E-05 1.659092818E-05-8.773107400E-06 -2.108541617E-03-4.829787758E-06 1.381912806E-03 4.247483041E-04-9.053474661E-06 -1.435389927E-04-4.429588109E-06 2.786301508E-05-2.159709480E-05-4.950895714E-05 -1.421711639E-05-7.055093528E-06 5.405334388E-05-1.519017348E-05 9.750969063E-06 -1.002591801E-05 3.082499020E-05 3.109988307E-05-2.276024343E-05 7.556047835E-07 4.836779929E-05-6.292917260E-05-2.057200031E-06-5.134407908E-05-4.219201912E-05 -1.443243182E-06-1.127640027E-05 1.445651473E-05 3.353374423E-07 2.051418071E-05 -4.107756743E-05 3.693783438E-06-1.005136039E-05 5.061361833E-02-1.718088859E-04 6.383842370E-03 ATOM 11 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 -0.009874 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10762.7 SECONDS ( 179.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 17319.8 SECONDS ( 288.7 MIN) CPU UTILIZATION: STEP = 89.28%, TOTAL = 62.14% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98593E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6279 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5560 - H 10 X, SHELL 52, AO 160 0.5558 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2407 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7266E-01 - C 4 Y, SHELL 21, AO 77 0.7264E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 16 S, SHELL 76, AO 211 0.2199E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2152E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1658E-01 - C 1 X, SHELL 4, AO 11 0.1501E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1497E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1242E-01 - C 4 Z, SHELL 22, AO 82 0.1240E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.8244E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 13 S, SHELL 65, AO 194 0.6768E-02 - H 9 S, SHELL 47, AO 153 0.6616E-02 - H 14 S, SHELL 69, AO 200 0.6608E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1953E-02 - C 5 X, SHELL 29, AO 107 0.1951E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9166E-03 - C 4 Z, SHELL 23, AO 86 0.9148E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4306E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350534198 70136 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.39 , TOTAL = 10773.1 SECONDS ( 179.6 MIN) WALL CLOCK TIME: STEP = 10.78 , TOTAL = 17330.6 SECONDS ( 288.8 MIN) CPU UTILIZATION: STEP = 96.36%, TOTAL = 62.16% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305075090 -273.305075090 0.006439425 0.000160265 0.000000000 1.000000000 2 1 0 -273.305076330 -0.000001240 0.001451577 0.000041461 0.000000000 1.000000000 3 2 0 -273.305076445 -0.000000115 0.000200493 0.000009025 0.000000000 1.000000000 4 3 0 -273.305076449 -0.000000004 0.000116937 0.000002494 0.000000000 1.000000000 5 4 0 -273.305076449 0.000000000 0.000005916 0.000000600 0.000000000 1.000000000 6 5 0 -273.305076449 0.000000000 0.000006810 0.000000207 0.000000000 1.000000000 7 6 0 -273.305076449 0.000000000 0.000001361 0.000000050 0.000000000 1.000000000 8 7 0 -273.305076449 0.000000000 0.000000252 0.000000010 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.91 SECONDS ( 1.99 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050764491 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.99 , TOTAL = 10789.1 SECONDS ( 179.8 MIN) WALL CLOCK TIME: STEP = 17.03 , TOTAL = 17347.6 SECONDS ( 289.1 MIN) CPU UTILIZATION: STEP = 93.91%, TOTAL = 62.19% Smallest alpha-alpha delta epsilon is: 0.48902521 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050764491 E(1)= 0.0 E(2)= -1.0718546175 E(MP2)= -274.3769310666 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.89 , TOTAL = 10818.0 SECONDS ( 180.3 MIN) WALL CLOCK TIME: STEP = 30.39 , TOTAL = 17378.0 SECONDS ( 289.6 MIN) CPU UTILIZATION: STEP = 95.08%, TOTAL = 62.25% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.99 , TOTAL = 10841.0 SECONDS ( 180.7 MIN) WALL CLOCK TIME: STEP = 24.70 , TOTAL = 17402.7 SECONDS ( 290.0 MIN) CPU UTILIZATION: STEP = 93.10%, TOTAL = 62.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 10841.1 SECONDS ( 180.7 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 17402.9 SECONDS ( 290.0 MIN) CPU UTILIZATION: STEP = 105.83%, TOTAL = 62.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.11 , TOTAL = 10863.2 SECONDS ( 181.1 MIN) WALL CLOCK TIME: STEP = 23.25 , TOTAL = 17426.1 SECONDS ( 290.4 MIN) CPU UTILIZATION: STEP = 95.09%, TOTAL = 62.34% $VIB IVIB= 2 IATOM= 11 ICOORD= 2 E= -274.3769310666 -9.989848723E-05 7.288048546E-05-9.288115993E-05 2.782025085E-04 3.862738442E-05 -1.619056856E-04-1.029281406E-04 4.690711684E-04-4.412242798E-05-1.423373938E-04 -9.065578100E-06 2.788109261E-04-6.253520142E-05 2.137861334E-05-3.727527192E-05 1.340030481E-04 1.471074155E-05 2.647209637E-05 6.392243539E-05 1.622337184E-05 -3.289341621E-06-6.581784661E-06-3.127153730E-05 2.988283793E-05 1.675142981E-06 -3.906085275E-05-1.401436954E-05-5.289370201E-05 5.760188275E-06 1.322030132E-06 1.478766010E-05-5.593496380E-04 9.840218681E-06 1.706709450E-04-7.444075997E-06 3.898805139E-05 4.912796586E-06 1.966915254E-05-2.861396806E-05-5.554909994E-05 -1.708854219E-05-1.368602789E-05 4.400394044E-05-1.615852536E-05 2.478188785E-05 -7.921412621E-06 3.145383464E-05 2.464497391E-05-2.284818600E-05-8.432397791E-07 4.859447476E-05-6.328392003E-05-4.619965264E-06-5.132142286E-05-3.438033475E-05 3.276986023E-06-5.269587096E-06-3.241450768E-05-6.582343297E-06-1.929315427E-05 -2.860630693E-05-1.567627864E-06-1.166507934E-05 4.794102023E-02-4.089808791E-04 8.863228679E-03 ATOM 11 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.534722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10863.3 SECONDS ( 181.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 17426.2 SECONDS ( 290.4 MIN) CPU UTILIZATION: STEP = 89.53%, TOTAL = 62.34% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98652E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5998 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5677 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5545 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5359 - C 4 XY, SHELL 24, AO 90 0.5359 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4115 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4082 - C 3 Y, SHELL 14, AO 50 0.4074 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3029 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2459 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2203 - H 11 X, SHELL 56, AO 166 0.2199 - C 3 XZ, SHELL 18, AO 68 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1108 - C 3 XX, SHELL 18, AO 64 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9536E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7903E-01 - C 3 Z, SHELL 15, AO 55 0.7789E-01 - C 3 X, SHELL 15, AO 53 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7266E-01 - C 4 Y, SHELL 21, AO 77 0.7266E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6939E-01 - C 4 X, SHELL 21, AO 76 0.6939E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6852E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2126E-01 - C 12 X, SHELL 60, AO 179 0.1966E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1412E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1240E-01 - C 4 Z, SHELL 22, AO 82 0.1240E-01 - C 2 Z, SHELL 10, AO 36 0.1212E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9754E-02 - C 3 X, SHELL 16, AO 57 0.9413E-02 - C 3 Z, SHELL 16, AO 59 0.8644E-02 - H 20 S, SHELL 93, AO 236 0.8333E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6614E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5922E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5230E-02 - C 6 X, SHELL 35, AO 130 0.4863E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2851E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1771E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9908E-03 - C 3 X, SHELL 17, AO 61 0.9155E-03 - C 4 Z, SHELL 23, AO 86 0.9154E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6938E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3115E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350346625 70099 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.31 , TOTAL = 10873.6 SECONDS ( 181.2 MIN) WALL CLOCK TIME: STEP = 10.96 , TOTAL = 17437.1 SECONDS ( 290.6 MIN) CPU UTILIZATION: STEP = 94.08%, TOTAL = 62.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305024543 -273.305024543 0.001640328 0.000282609 0.000000000 1.000000000 2 1 0 -273.305027364 -0.000002821 0.000596175 0.000055536 0.000000000 1.000000000 3 2 0 -273.305027634 -0.000000271 0.000119571 0.000027347 0.000000000 1.000000000 4 3 0 -273.305027662 -0.000000027 0.000067046 0.000005236 0.000000000 1.000000000 5 4 0 -273.305027663 -0.000000002 0.000011751 0.000001084 0.000000000 1.000000000 6 5 0 -273.305027664 0.000000000 0.000005143 0.000000364 0.000000000 1.000000000 7 6 0 -273.305027664 0.000000000 0.000001957 0.000000066 0.000000000 1.000000000 8 7 0 -273.305027664 0.000000000 0.000000149 0.000000024 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.29 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050276635 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.33 , TOTAL = 10888.9 SECONDS ( 181.5 MIN) WALL CLOCK TIME: STEP = 15.19 , TOTAL = 17452.3 SECONDS ( 290.9 MIN) CPU UTILIZATION: STEP = 100.97%, TOTAL = 62.39% Smallest alpha-alpha delta epsilon is: 0.48909975 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050276635 E(1)= 0.0 E(2)= -1.0718975842 E(MP2)= -274.3769252477 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.14 , TOTAL = 10918.0 SECONDS ( 182.0 MIN) WALL CLOCK TIME: STEP = 28.32 , TOTAL = 17480.6 SECONDS ( 291.3 MIN) CPU UTILIZATION: STEP = 102.90%, TOTAL = 62.46% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.87 , TOTAL = 10940.9 SECONDS ( 182.3 MIN) WALL CLOCK TIME: STEP = 22.06 , TOTAL = 17502.7 SECONDS ( 291.7 MIN) CPU UTILIZATION: STEP = 103.66%, TOTAL = 62.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.11 , TOTAL = 10941.0 SECONDS ( 182.4 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 17502.8 SECONDS ( 291.7 MIN) CPU UTILIZATION: STEP = 73.87%, TOTAL = 62.51% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.42 , TOTAL = 10962.4 SECONDS ( 182.7 MIN) WALL CLOCK TIME: STEP = 21.10 , TOTAL = 17523.9 SECONDS ( 292.1 MIN) CPU UTILIZATION: STEP = 101.50%, TOTAL = 62.56% $VIB IVIB= 2 IATOM= 11 ICOORD= 3 E= -274.3769252477 -6.110016944E-05-1.631053257E-05-5.876791873E-05-7.289817907E-05 2.162360057E-05 1.937410218E-04-1.365898175E-03 7.576063823E-07 1.530182374E-03-7.289808767E-05 -1.510044774E-05 2.070623820E-04-6.319884502E-05 1.304929096E-05-5.179422962E-05 1.327549990E-04 5.946356853E-06 2.099289596E-05 4.491965409E-05 1.629695762E-05 2.253851389E-05-7.429263181E-06-3.248034680E-05 2.564986438E-05 4.817827210E-06 -2.221363693E-05-2.023481650E-05-5.535530678E-05 1.266392479E-05-1.321181219E-05 1.341038854E-03-4.796367332E-06-1.760665391E-03 3.375281347E-04-8.630545164E-06 -6.492881448E-05 6.221506469E-06 2.458002972E-05-2.347487166E-05-5.056607020E-05 -1.043437340E-05-1.151226833E-05 4.636007823E-05-1.692698002E-05 1.939307544E-05 -8.309146304E-06 3.057398188E-05 2.632079778E-05-2.184991936E-05 8.199432177E-07 4.933026079E-05-6.292512707E-05-2.052172571E-06-5.059844834E-05-3.998775401E-05 4.409512219E-06-1.590213902E-05 7.673119377E-06 3.985140167E-07-9.467312162E-06 -3.889813045E-05-2.174315003E-06-1.465316257E-05 4.544462450E-02-1.726576411E-04 1.179762426E-02 ATOM 12 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.584532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10962.5 SECONDS ( 182.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 17524.0 SECONDS ( 292.1 MIN) CPU UTILIZATION: STEP = 44.40%, TOTAL = 62.56% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98765E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6290 - H 21 X, SHELL 98, AO 243 0.6290 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5977 - H 11 Y, SHELL 56, AO 167 0.5753 - H 20 Y, SHELL 94, AO 238 0.5673 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5565 - C 12 XY, SHELL 62, AO 189 0.5560 - H 14 X, SHELL 70, AO 201 0.5560 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5358 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4474 - H 13 Z, SHELL 66, AO 197 0.4474 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4184 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4117 - C 3 X, SHELL 14, AO 49 0.4114 - C 12 X, SHELL 58, AO 171 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4082 - C 3 Y, SHELL 14, AO 50 0.4079 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 21 S, SHELL 95, AO 240 0.3118 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3063 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2952 - C 3 YZ, SHELL 18, AO 69 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2866 - H 20 Z, SHELL 94, AO 239 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2411 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2194 - C 3 XZ, SHELL 18, AO 68 0.2169 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2012 - C 12 YZ, SHELL 62, AO 191 0.2003 - H 21 Y, SHELL 98, AO 244 0.2003 - H 19 Y, SHELL 90, AO 232 0.1947 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1461 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1345 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1168 - C 12 XX, SHELL 62, AO 186 0.1108 - C 3 XX, SHELL 18, AO 64 0.1105 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9536E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9005E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.8022E-01 - C 2 Z, SHELL 9, AO 32 0.7901E-01 - C 3 Z, SHELL 15, AO 55 0.7762E-01 - C 3 X, SHELL 15, AO 53 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7645E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7266E-01 - C 4 Y, SHELL 21, AO 77 0.7266E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7007E-01 - C 12 X, SHELL 59, AO 175 0.6939E-01 - C 4 X, SHELL 21, AO 76 0.6939E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6843E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6487E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6155E-01 - C 12 Y, SHELL 59, AO 176 0.3129E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2638E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2179E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2150E-01 - C 12 Z, SHELL 60, AO 181 0.2141E-01 - C 12 X, SHELL 60, AO 179 0.1942E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1501E-01 - C 4 X, SHELL 22, AO 80 0.1501E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1242E-01 - C 4 Z, SHELL 22, AO 82 0.1242E-01 - C 2 Z, SHELL 10, AO 36 0.1218E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1031E-01 - H 19 S, SHELL 89, AO 230 0.1031E-01 - H 21 S, SHELL 97, AO 242 0.9732E-02 - C 3 X, SHELL 16, AO 57 0.9468E-02 - C 3 Z, SHELL 16, AO 59 0.8597E-02 - H 20 S, SHELL 93, AO 236 0.8330E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6769E-02 - H 13 S, SHELL 65, AO 194 0.6769E-02 - H 9 S, SHELL 47, AO 153 0.6610E-02 - H 14 S, SHELL 69, AO 200 0.6609E-02 - H 10 S, SHELL 51, AO 159 0.5890E-02 - H 11 S, SHELL 55, AO 165 0.5848E-02 - H 8 S, SHELL 43, AO 147 0.5848E-02 - H 16 S, SHELL 77, AO 212 0.5225E-02 - C 6 X, SHELL 35, AO 130 0.4925E-02 - C 12 Z, SHELL 61, AO 185 0.3713E-02 - C 12 S, SHELL 60, AO 178 0.2880E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2158E-02 - C 5 S, SHELL 28, AO 102 0.2158E-02 - C 1 S, SHELL 4, AO 10 0.1953E-02 - C 1 X, SHELL 5, AO 15 0.1953E-02 - C 5 X, SHELL 29, AO 107 0.1775E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1196E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9994E-03 - C 3 X, SHELL 17, AO 61 0.9160E-03 - C 4 Z, SHELL 23, AO 86 0.9160E-03 - C 2 Z, SHELL 11, AO 40 0.8585E-03 - C 6 Y, SHELL 35, AO 131 0.6952E-03 - C 3 Z, SHELL 17, AO 63 0.5964E-03 - C 3 Y, SHELL 17, AO 62 0.1359E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4094E-04 - C 6 S, SHELL 35, AO 129 0.3121E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350336419 70097 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.09 , TOTAL = 10972.5 SECONDS ( 182.9 MIN) WALL CLOCK TIME: STEP = 10.28 , TOTAL = 17534.3 SECONDS ( 292.2 MIN) CPU UTILIZATION: STEP = 98.18%, TOTAL = 62.58% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305083784 -273.305083784 0.002465746 0.000458528 0.000000000 1.000000000 2 1 0 -273.305095397 -0.000011613 0.000780336 0.000094552 0.000000000 1.000000000 3 2 0 -273.305096342 -0.000000945 0.000249758 0.000025357 0.000000000 1.000000000 4 3 0 -273.305096390 -0.000000048 0.000055487 0.000005938 0.000000000 1.000000000 5 4 0 -273.305096394 -0.000000005 0.000023567 0.000001736 0.000000000 1.000000000 6 5 0 -273.305096395 0.000000000 0.000005650 0.000000551 0.000000000 1.000000000 7 6 0 -273.305096395 0.000000000 0.000002518 0.000000166 0.000000000 1.000000000 8 7 0 -273.305096395 0.000000000 0.000000579 0.000000040 0.000000000 1.000000000 9 8 0 -273.305096395 0.000000000 0.000000182 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.13 SECONDS ( 1.90 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050963945 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.24 , TOTAL = 10989.8 SECONDS ( 183.2 MIN) WALL CLOCK TIME: STEP = 18.44 , TOTAL = 17552.7 SECONDS ( 292.5 MIN) CPU UTILIZATION: STEP = 93.47%, TOTAL = 62.61% Smallest alpha-alpha delta epsilon is: 0.48909004 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050963945 E(1)= 0.0 E(2)= -1.0718138800 E(MP2)= -274.3769102745 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.66 , TOTAL = 11018.4 SECONDS ( 183.6 MIN) WALL CLOCK TIME: STEP = 28.14 , TOTAL = 17580.8 SECONDS ( 293.0 MIN) CPU UTILIZATION: STEP = 101.85%, TOTAL = 62.67% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.12 , TOTAL = 11040.6 SECONDS ( 184.0 MIN) WALL CLOCK TIME: STEP = 20.84 , TOTAL = 17601.7 SECONDS ( 293.4 MIN) CPU UTILIZATION: STEP = 106.16%, TOTAL = 62.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11040.7 SECONDS ( 184.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 17601.8 SECONDS ( 293.4 MIN) CPU UTILIZATION: STEP = 98.20%, TOTAL = 62.72% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.47 , TOTAL = 11062.2 SECONDS ( 184.4 MIN) WALL CLOCK TIME: STEP = 21.04 , TOTAL = 17622.9 SECONDS ( 293.7 MIN) CPU UTILIZATION: STEP = 102.03%, TOTAL = 62.77% $VIB IVIB= 2 IATOM= 12 ICOORD= 1 E= -274.3769102745 -1.033184067E-04 3.375774630E-05-7.559490403E-05 1.065334700E-04-1.249810605E-05 1.150965148E-04 1.583231368E-03 5.173251717E-06 3.969615509E-04 1.090063802E-04 1.714565444E-05 1.132987360E-04-1.016088308E-04-4.315578799E-05-6.142487278E-05 1.404663168E-04 1.001058381E-05 2.969731988E-05 5.877478296E-05 1.561697431E-05 7.920245710E-06-1.474047554E-06-3.127993201E-05 3.227683451E-05-1.214849000E-05 -2.119531571E-05-2.367462807E-05-6.041460676E-05 2.060580400E-05-1.448188603E-05 2.618434753E-04-4.707625357E-06 1.806007952E-04-4.914350362E-03-9.026296982E-06 5.761943895E-04-1.088701555E-05 2.352860303E-05-2.699775328E-05-5.565661632E-05 -1.849047744E-05-1.290972393E-05 6.021591659E-05-1.631690743E-05 4.852989151E-06 -2.566094156E-06 2.934572786E-05 3.303493302E-05-2.084924887E-05 7.731220205E-07 5.023363238E-05-6.319491634E-05-2.004038465E-06-5.232783020E-05 4.326228126E-04 -8.684593792E-05 4.384524185E-05 2.160075087E-03 6.107529040E-07-1.361570116E-03 4.336990246E-04 8.895220506E-05 4.496853182E-05 4.829376181E-02-1.709320731E-04 1.009312989E-02 ATOM 12 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 -0.009882 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11062.2 SECONDS ( 184.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 17622.9 SECONDS ( 293.7 MIN) CPU UTILIZATION: STEP = 88.64%, TOTAL = 62.77% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98591E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6311 - H 19 X, SHELL 90, AO 231 0.6248 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5545 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4474 - H 13 Z, SHELL 66, AO 197 0.4472 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3198 - H 19 S, SHELL 87, AO 228 0.3177 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2938 - H 19 Z, SHELL 90, AO 233 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2848 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2031 - H 19 Y, SHELL 90, AO 232 0.2014 - C 12 YZ, SHELL 62, AO 191 0.1980 - H 21 Y, SHELL 98, AO 244 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9026E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7264E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6525E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2858E-01 - H 19 S, SHELL 88, AO 229 0.2779E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1352E-01 - C 5 Z, SHELL 28, AO 105 0.1349E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1242E-01 - C 4 Z, SHELL 22, AO 82 0.1240E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1039E-01 - H 19 S, SHELL 89, AO 230 0.1027E-01 - H 21 S, SHELL 97, AO 242 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6773E-02 - H 13 S, SHELL 65, AO 194 0.6768E-02 - H 9 S, SHELL 47, AO 153 0.6624E-02 - H 14 S, SHELL 69, AO 200 0.6601E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5850E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2158E-02 - C 5 S, SHELL 28, AO 102 0.2155E-02 - C 1 S, SHELL 4, AO 10 0.1953E-02 - C 5 X, SHELL 29, AO 107 0.1951E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 4 X, SHELL 23, AO 84 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350838709 70197 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.09 , TOTAL = 11072.3 SECONDS ( 184.5 MIN) WALL CLOCK TIME: STEP = 10.23 , TOTAL = 17633.1 SECONDS ( 293.9 MIN) CPU UTILIZATION: STEP = 98.70%, TOTAL = 62.79% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305035167 -273.305035167 0.028872246 0.000704797 0.000000000 1.000000000 2 1 0 -273.305047380 -0.000012213 0.006208630 0.000111155 0.000000000 1.000000000 3 2 0 -273.305048629 -0.000001248 0.001137763 0.000031396 0.000000000 1.000000000 4 3 0 -273.305048665 -0.000000037 0.000499704 0.000005387 0.000000000 1.000000000 5 4 0 -273.305048668 -0.000000003 0.000018896 0.000001011 0.000000000 1.000000000 6 5 0 -273.305048668 0.000000000 0.000017534 0.000000298 0.000000000 1.000000000 7 6 0 -273.305048668 0.000000000 0.000004580 0.000000053 0.000000000 1.000000000 8 7 0 -273.305048668 0.000000000 0.000000401 0.000000014 0.000000000 1.000000000 9 8 0 -273.305048668 0.000000000 0.000000372 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.30 SECONDS ( 1.92 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050486682 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.38 , TOTAL = 11089.7 SECONDS ( 184.8 MIN) WALL CLOCK TIME: STEP = 18.97 , TOTAL = 17652.1 SECONDS ( 294.2 MIN) CPU UTILIZATION: STEP = 91.60%, TOTAL = 62.82% Smallest alpha-alpha delta epsilon is: 0.48904855 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050486682 E(1)= 0.0 E(2)= -1.0718553997 E(MP2)= -274.3769040678 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.81 , TOTAL = 11118.5 SECONDS ( 185.3 MIN) WALL CLOCK TIME: STEP = 27.98 , TOTAL = 17680.1 SECONDS ( 294.7 MIN) CPU UTILIZATION: STEP = 102.98%, TOTAL = 62.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.88 , TOTAL = 11142.4 SECONDS ( 185.7 MIN) WALL CLOCK TIME: STEP = 21.17 , TOTAL = 17701.2 SECONDS ( 295.0 MIN) CPU UTILIZATION: STEP = 112.83%, TOTAL = 62.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11142.5 SECONDS ( 185.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 17701.4 SECONDS ( 295.0 MIN) CPU UTILIZATION: STEP = 98.12%, TOTAL = 62.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 11164.1 SECONDS ( 186.1 MIN) WALL CLOCK TIME: STEP = 21.21 , TOTAL = 17722.6 SECONDS ( 295.4 MIN) CPU UTILIZATION: STEP = 101.89%, TOTAL = 62.99% $VIB IVIB= 2 IATOM= 12 ICOORD= 2 E= -274.3769040678 -8.150098092E-05 2.424210558E-05-6.417813843E-05-1.970723782E-04 5.310055874E-05 -1.002446355E-04-9.596183105E-05 7.653745621E-04-4.499131414E-05 3.310158168E-04 2.610901512E-06 2.165649404E-04-8.174915717E-05-2.850900325E-05-6.547016793E-05 1.341729686E-04 1.353962720E-05 2.608081004E-05 5.144074845E-05 1.430303848E-05 1.192311472E-05-1.077625998E-05-3.410657911E-05 2.034397599E-05-8.413857650E-06 1.876760470E-05-6.471964515E-05-6.400189118E-05 1.463487363E-06-1.088050163E-05 1.075679228E-05-1.862326069E-06 1.282268710E-05 1.704432710E-04-5.874079418E-03 -1.692221689E-05 1.484077148E-05 7.768658370E-05 2.203859999E-05-4.449779632E-05 -2.140444413E-05-1.617587864E-06 5.655844970E-05-1.812175703E-05 9.565835096E-06 -3.859119909E-06 2.869668194E-05 3.423873026E-05-2.287063936E-05 4.954548258E-08 4.858834626E-05-6.328134236E-05-3.813665464E-06-5.131841519E-05-1.158732814E-04 2.232781356E-03-1.252121442E-03-3.706377110E-05 4.753158891E-04-1.393433711E-05 5.769348816E-05 2.273965252E-03 1.284231363E-03 4.798122492E-02-1.666956815E-03 8.893369768E-03 ATOM 12 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.643810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11164.1 SECONDS ( 186.1 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 17722.6 SECONDS ( 295.4 MIN) CPU UTILIZATION: STEP = 86.70%, TOTAL = 62.99% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98584E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6266 - H 21 X, SHELL 98, AO 243 0.6266 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5784 - H 20 Y, SHELL 94, AO 238 0.5671 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5540 - C 12 XY, SHELL 62, AO 189 0.5359 - C 4 XY, SHELL 24, AO 90 0.5359 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4232 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4186 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4117 - C 3 X, SHELL 14, AO 49 0.4113 - C 12 X, SHELL 58, AO 171 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4082 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3180 - H 19 S, SHELL 87, AO 228 0.3180 - H 21 S, SHELL 95, AO 240 0.3136 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3063 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3024 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2952 - C 3 YZ, SHELL 18, AO 69 0.2925 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2881 - H 19 Z, SHELL 90, AO 233 0.2880 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2440 - H 11 Z, SHELL 56, AO 168 0.2437 - C 12 XZ, SHELL 62, AO 190 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2188 - C 3 XZ, SHELL 18, AO 68 0.2168 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2000 - H 20 X, SHELL 94, AO 237 0.1997 - C 12 YZ, SHELL 62, AO 191 0.1978 - H 21 Y, SHELL 98, AO 244 0.1978 - H 19 Y, SHELL 90, AO 232 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1465 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1344 - C 3 ZZ, SHELL 18, AO 66 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1177 - C 12 XX, SHELL 62, AO 186 0.1171 - C 3 YY, SHELL 18, AO 65 0.1107 - C 3 XX, SHELL 18, AO 64 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1095 - C 12 YY, SHELL 62, AO 187 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9534E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9010E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7877E-01 - C 3 Z, SHELL 15, AO 55 0.7749E-01 - C 3 X, SHELL 15, AO 53 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7266E-01 - C 4 Y, SHELL 21, AO 77 0.7266E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7132E-01 - C 12 X, SHELL 59, AO 175 0.6939E-01 - C 4 X, SHELL 21, AO 76 0.6939E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6846E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6532E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6045E-01 - C 12 Y, SHELL 59, AO 176 0.3061E-01 - C 12 Y, SHELL 60, AO 180 0.2791E-01 - H 19 S, SHELL 88, AO 229 0.2791E-01 - H 21 S, SHELL 96, AO 241 0.2704E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2164E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - C 12 Z, SHELL 60, AO 181 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2151E-01 - C 12 X, SHELL 60, AO 179 0.1944E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1213E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1122E-01 - C 4 Y, SHELL 22, AO 81 0.1030E-01 - H 19 S, SHELL 89, AO 230 0.1030E-01 - H 21 S, SHELL 97, AO 242 0.9749E-02 - C 3 X, SHELL 16, AO 57 0.9480E-02 - C 3 Z, SHELL 16, AO 59 0.8675E-02 - H 20 S, SHELL 93, AO 236 0.8333E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 7 S, SHELL 39, AO 141 0.8247E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6777E-02 - H 13 S, SHELL 65, AO 194 0.6777E-02 - H 9 S, SHELL 47, AO 153 0.6623E-02 - H 14 S, SHELL 69, AO 200 0.6623E-02 - H 10 S, SHELL 51, AO 159 0.5880E-02 - H 11 S, SHELL 55, AO 165 0.5856E-02 - H 8 S, SHELL 43, AO 147 0.5855E-02 - H 16 S, SHELL 77, AO 212 0.5230E-02 - C 6 X, SHELL 35, AO 130 0.4874E-02 - C 12 Z, SHELL 61, AO 185 0.3700E-02 - C 12 S, SHELL 60, AO 178 0.2882E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2167E-02 - C 4 S, SHELL 22, AO 79 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1771E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1232E-02 - C 1 Y, SHELL 5, AO 16 0.1232E-02 - C 5 Y, SHELL 29, AO 108 0.1200E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9946E-03 - C 3 X, SHELL 17, AO 61 0.9154E-03 - C 4 Z, SHELL 23, AO 86 0.9154E-03 - C 2 Z, SHELL 11, AO 40 0.8588E-03 - C 6 Y, SHELL 35, AO 131 0.6916E-03 - C 3 Z, SHELL 17, AO 63 0.5950E-03 - C 3 Y, SHELL 17, AO 62 0.1349E-03 - C 12 S, SHELL 61, AO 182 0.4323E-04 - C 4 S, SHELL 23, AO 83 0.4323E-04 - C 2 S, SHELL 11, AO 37 0.4308E-04 - C 5 S, SHELL 29, AO 106 0.4308E-04 - C 1 S, SHELL 5, AO 14 0.4104E-04 - C 6 S, SHELL 35, AO 129 0.3117E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350285734 70087 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.00 , TOTAL = 11174.1 SECONDS ( 186.2 MIN) WALL CLOCK TIME: STEP = 10.21 , TOTAL = 17732.8 SECONDS ( 295.5 MIN) CPU UTILIZATION: STEP = 97.91%, TOTAL = 63.01% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305078008 -273.305078008 0.003297863 0.000555554 0.000000000 1.000000000 2 1 0 -273.305089407 -0.000011398 0.000811011 0.000077105 0.000000000 1.000000000 3 2 0 -273.305090481 -0.000001074 0.000276775 0.000028542 0.000000000 1.000000000 4 3 0 -273.305090523 -0.000000042 0.000126643 0.000006770 0.000000000 1.000000000 5 4 0 -273.305090528 -0.000000005 0.000024702 0.000001264 0.000000000 1.000000000 6 5 0 -273.305090529 0.000000000 0.000005646 0.000000508 0.000000000 1.000000000 7 6 0 -273.305090529 0.000000000 0.000003074 0.000000096 0.000000000 1.000000000 8 7 0 -273.305090529 0.000000000 0.000000822 0.000000033 0.000000000 1.000000000 9 8 0 -273.305090529 0.000000000 0.000000148 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.18 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050905285 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.25 , TOTAL = 11191.4 SECONDS ( 186.5 MIN) WALL CLOCK TIME: STEP = 19.13 , TOTAL = 17752.0 SECONDS ( 295.9 MIN) CPU UTILIZATION: STEP = 90.19%, TOTAL = 63.04% Smallest alpha-alpha delta epsilon is: 0.48916489 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050905285 E(1)= 0.0 E(2)= -1.0718164940 E(MP2)= -274.3769070226 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.61 , TOTAL = 11220.0 SECONDS ( 187.0 MIN) WALL CLOCK TIME: STEP = 27.74 , TOTAL = 17779.7 SECONDS ( 296.3 MIN) CPU UTILIZATION: STEP = 103.13%, TOTAL = 63.11% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.77 , TOTAL = 11243.8 SECONDS ( 187.4 MIN) WALL CLOCK TIME: STEP = 21.46 , TOTAL = 17801.2 SECONDS ( 296.7 MIN) CPU UTILIZATION: STEP = 110.77%, TOTAL = 63.16% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11243.9 SECONDS ( 187.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 17801.3 SECONDS ( 296.7 MIN) CPU UTILIZATION: STEP = 98.06%, TOTAL = 63.16% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.51 , TOTAL = 11265.4 SECONDS ( 187.8 MIN) WALL CLOCK TIME: STEP = 21.07 , TOTAL = 17822.4 SECONDS ( 297.0 MIN) CPU UTILIZATION: STEP = 102.09%, TOTAL = 63.21% $VIB IVIB= 2 IATOM= 12 ICOORD= 3 E= -274.3769070226 -7.656063578E-05 2.530196641E-05-7.294711864E-05 2.595486923E-04-6.695235940E-06 1.763124453E-04 3.978350583E-04 6.325738803E-06 1.029668361E-03 2.613011732E-04 6.800617218E-06 1.852435902E-04-7.605405975E-05-3.379466738E-05-6.618388531E-05 1.298617303E-04 1.208191589E-05 2.560845711E-05 5.333572697E-05 1.698849603E-05 8.941752411E-06-6.021753962E-06-3.815130339E-05 3.248187526E-05 7.900532804E-06 -5.177006397E-05-2.272091335E-07-6.136103025E-05 2.798385428E-05-1.823667108E-05 -1.697653394E-04-4.409429084E-06-9.028557248E-05 6.488096175E-04-8.936047135E-06 -5.433468164E-03 9.077716360E-06 5.407745359E-05-3.753497029E-06-5.670190607E-05 -2.582248252E-05-1.653654832E-05 5.484379358E-05-1.761512730E-05 5.882011312E-06 -6.941269907E-06 3.614723609E-05 3.303987159E-05-2.419083505E-05 8.685787574E-07 4.626012750E-05-6.404306208E-05-2.028413033E-06-5.113578732E-05 2.316396988E-05 -1.278436855E-03 1.372892952E-03-1.328166090E-03 1.885255635E-07 1.461775722E-03 2.412797005E-05 1.280895243E-03 1.374667286E-03 4.939482714E-02-1.764183282E-04 7.442717862E-03 ATOM 13 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.122378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11265.5 SECONDS ( 187.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 17822.4 SECONDS ( 297.0 MIN) CPU UTILIZATION: STEP = 88.08%, TOTAL = 63.21% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98558E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5628 - H 9 Y, SHELL 48, AO 155 0.5593 - H 13 Y, SHELL 66, AO 196 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5558 - H 10 X, SHELL 52, AO 160 0.5556 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5357 - C 2 XY, SHELL 12, AO 44 0.5342 - C 4 XY, SHELL 24, AO 90 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4414 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4169 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 2 Y, SHELL 8, AO 27 0.4120 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 10 Z, SHELL 52, AO 162 0.3055 - H 14 Z, SHELL 70, AO 203 0.3052 - H 13 S, SHELL 63, AO 192 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2967 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2889 - C 4 XZ, SHELL 24, AO 91 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1565 - H 13 X, SHELL 66, AO 195 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1342 - C 4 ZZ, SHELL 24, AO 89 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 2 XX, SHELL 12, AO 41 0.1018 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8154E-01 - C 5 Z, SHELL 27, AO 101 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7988E-01 - C 4 Z, SHELL 21, AO 78 0.7869E-01 - C 3 Z, SHELL 15, AO 55 0.7713E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7645E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7515E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7260E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6816E-01 - C 4 X, SHELL 21, AO 76 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6721E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.2113E-01 - H 13 S, SHELL 64, AO 193 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1495E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1240E-01 - C 2 Z, SHELL 10, AO 36 0.1239E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9430E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8330E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8244E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6712E-02 - H 13 S, SHELL 65, AO 194 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5849E-02 - H 16 S, SHELL 77, AO 212 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4857E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2851E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2158E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1953E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9910E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8583E-03 - C 6 Y, SHELL 35, AO 131 0.6920E-03 - C 3 Z, SHELL 17, AO 63 0.5958E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 4 S, SHELL 23, AO 83 0.4323E-04 - C 2 S, SHELL 11, AO 37 0.4306E-04 - C 5 S, SHELL 29, AO 106 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4095E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350394835 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.08 , TOTAL = 11275.5 SECONDS ( 187.9 MIN) WALL CLOCK TIME: STEP = 10.19 , TOTAL = 17832.6 SECONDS ( 297.2 MIN) CPU UTILIZATION: STEP = 98.89%, TOTAL = 63.23% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305119922 -273.305119922 0.001159161 0.000252449 0.000000000 1.000000000 2 1 0 -273.305124342 -0.000004420 0.000357399 0.000043602 0.000000000 1.000000000 3 2 0 -273.305124757 -0.000000416 0.000134419 0.000025043 0.000000000 1.000000000 4 3 0 -273.305124798 -0.000000041 0.000081775 0.000003721 0.000000000 1.000000000 5 4 0 -273.305124801 -0.000000003 0.000012392 0.000001148 0.000000000 1.000000000 6 5 0 -273.305124801 0.000000000 0.000003662 0.000000352 0.000000000 1.000000000 7 6 0 -273.305124801 0.000000000 0.000002049 0.000000054 0.000000000 1.000000000 8 7 0 -273.305124801 0.000000000 0.000000488 0.000000019 0.000000000 1.000000000 9 8 0 -273.305124801 0.000000000 0.000000072 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.86 SECONDS ( 1.98 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051248011 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.96 , TOTAL = 11293.5 SECONDS ( 188.2 MIN) WALL CLOCK TIME: STEP = 18.68 , TOTAL = 17851.3 SECONDS ( 297.5 MIN) CPU UTILIZATION: STEP = 96.12%, TOTAL = 63.26% Smallest alpha-alpha delta epsilon is: 0.48902064 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051248011 E(1)= 0.0 E(2)= -1.0717941710 E(MP2)= -274.3769189722 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.00 , TOTAL = 11322.5 SECONDS ( 188.7 MIN) WALL CLOCK TIME: STEP = 27.98 , TOTAL = 17879.3 SECONDS ( 298.0 MIN) CPU UTILIZATION: STEP = 103.63%, TOTAL = 63.33% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.67 , TOTAL = 11345.2 SECONDS ( 189.1 MIN) WALL CLOCK TIME: STEP = 20.05 , TOTAL = 17899.3 SECONDS ( 298.3 MIN) CPU UTILIZATION: STEP = 113.06%, TOTAL = 63.38% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 11345.3 SECONDS ( 189.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 17899.5 SECONDS ( 298.3 MIN) CPU UTILIZATION: STEP = 108.64%, TOTAL = 63.38% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.51 , TOTAL = 11366.8 SECONDS ( 189.4 MIN) WALL CLOCK TIME: STEP = 21.01 , TOTAL = 17920.5 SECONDS ( 298.7 MIN) CPU UTILIZATION: STEP = 102.37%, TOTAL = 63.43% $VIB IVIB= 2 IATOM= 13 ICOORD= 1 E= -274.3769189722 -8.133071203E-05 2.319832034E-05-7.333997987E-05 6.644962825E-05 2.515811647E-05 5.375745977E-05-6.521329122E-05-1.035492091E-05-4.076593046E-05 2.833336830E-03 6.679555832E-05 9.319798956E-04 1.411879343E-04-2.715195465E-05 1.281495712E-05 1.270701644E-04 4.136926187E-06 3.901622334E-05 5.350050691E-05 1.686710449E-05 1.238765838E-05-7.918153639E-06-3.460896877E-05 2.690822920E-05 4.582193370E-07 -2.355443340E-05-2.215874341E-05-5.897601949E-05 1.338597420E-05-7.686885999E-06 2.551125354E-06-3.756890447E-06 1.527058531E-05 1.559123746E-04 1.528582283E-06 4.317306814E-05-3.024774176E-03-6.561875296E-05-9.412410711E-04-7.455391346E-06 -1.170644330E-06 2.941316784E-06 4.776033530E-05-2.003033782E-05 1.014775903E-05 9.192021503E-06 3.002657538E-05-1.459546367E-05-2.752369354E-05 8.588748388E-06 4.220818792E-05-6.845441983E-05-3.958412721E-06-5.238829873E-05-3.285394078E-05 3.030094277E-06-1.044505787E-05-3.478239187E-05-1.020242294E-06-2.132794237E-05 -2.813695129E-05-1.490441715E-06-6.655966512E-06 5.187402800E-02 6.434570581E-04 1.013744784E-02 ATOM 13 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.462297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 11366.9 SECONDS ( 189.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 17920.5 SECONDS ( 298.7 MIN) CPU UTILIZATION: STEP = 133.89%, TOTAL = 63.43% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98759E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5641 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5565 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5540 - H 15 X, SHELL 74, AO 207 0.5367 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4169 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4122 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3091 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3061 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 14 Z, SHELL 70, AO 203 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2910 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1593 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1342 - C 4 ZZ, SHELL 24, AO 89 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1025 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9530E-01 - C 3 Y, SHELL 15, AO 54 0.9455E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.8019E-01 - C 4 Z, SHELL 21, AO 78 0.7869E-01 - C 3 Z, SHELL 15, AO 55 0.7713E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7642E-01 - C 5 S, SHELL 27, AO 98 0.7525E-01 - C 2 S, SHELL 9, AO 29 0.7520E-01 - C 4 S, SHELL 21, AO 75 0.7269E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6930E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6723E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2264E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2146E-01 - H 13 S, SHELL 64, AO 193 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1658E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1498E-01 - C 6 Y, SHELL 34, AO 127 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1308E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1239E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1115E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9701E-02 - C 3 X, SHELL 16, AO 57 0.9429E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8244E-02 - H 15 S, SHELL 73, AO 206 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6753E-02 - H 13 S, SHELL 65, AO 194 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.6608E-02 - H 14 S, SHELL 69, AO 200 0.5877E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5849E-02 - H 16 S, SHELL 77, AO 212 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4858E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2163E-02 - C 4 S, SHELL 22, AO 79 0.2155E-02 - C 1 S, SHELL 4, AO 10 0.2155E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1764E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9914E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6926E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 4 S, SHELL 23, AO 83 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4307E-04 - C 1 S, SHELL 5, AO 14 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4101E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350390678 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.06 , TOTAL = 11377.0 SECONDS ( 189.6 MIN) WALL CLOCK TIME: STEP = 10.17 , TOTAL = 17930.7 SECONDS ( 298.8 MIN) CPU UTILIZATION: STEP = 98.92%, TOTAL = 63.45% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305071043 -273.305071043 0.001500404 0.000077460 0.000000000 1.000000000 2 1 0 -273.305072228 -0.000001185 0.000400721 0.000020409 0.000000000 1.000000000 3 2 0 -273.305072341 -0.000000113 0.000073525 0.000004968 0.000000000 1.000000000 4 3 0 -273.305072345 -0.000000004 0.000036400 0.000002810 0.000000000 1.000000000 5 4 0 -273.305072345 -0.000000001 0.000005458 0.000000352 0.000000000 1.000000000 6 5 0 -273.305072345 0.000000000 0.000002768 0.000000150 0.000000000 1.000000000 7 6 0 -273.305072345 0.000000000 0.000000556 0.000000036 0.000000000 1.000000000 8 7 0 -273.305072345 0.000000000 0.000000136 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.73 SECONDS ( 1.84 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050723451 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.84 , TOTAL = 11391.8 SECONDS ( 189.9 MIN) WALL CLOCK TIME: STEP = 16.07 , TOTAL = 17946.8 SECONDS ( 299.1 MIN) CPU UTILIZATION: STEP = 92.30%, TOTAL = 63.48% Smallest alpha-alpha delta epsilon is: 0.48905280 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050723451 E(1)= 0.0 E(2)= -1.0718593794 E(MP2)= -274.3769317245 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.95 , TOTAL = 11420.7 SECONDS ( 190.3 MIN) WALL CLOCK TIME: STEP = 28.18 , TOTAL = 17974.9 SECONDS ( 299.6 MIN) CPU UTILIZATION: STEP = 102.74%, TOTAL = 63.54% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.17 , TOTAL = 11441.9 SECONDS ( 190.7 MIN) WALL CLOCK TIME: STEP = 18.95 , TOTAL = 17993.9 SECONDS ( 299.9 MIN) CPU UTILIZATION: STEP = 111.69%, TOTAL = 63.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11442.0 SECONDS ( 190.7 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 17994.0 SECONDS ( 299.9 MIN) CPU UTILIZATION: STEP = 96.82%, TOTAL = 63.59% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.50 , TOTAL = 11463.5 SECONDS ( 191.1 MIN) WALL CLOCK TIME: STEP = 21.17 , TOTAL = 18015.2 SECONDS ( 300.3 MIN) CPU UTILIZATION: STEP = 101.54%, TOTAL = 63.63% $VIB IVIB= 2 IATOM= 13 ICOORD= 2 E= -274.3769317245 -8.177244361E-05 2.294797875E-05-6.955242760E-05 7.287072485E-05 1.271471571E-05 6.150980813E-05 1.730764248E-04 2.968366422E-05 5.929724341E-05 1.498351620E-04 4.673435709E-04 6.967338821E-05-9.635979383E-05-2.639286927E-05-6.137417467E-05 1.430449199E-04 7.365022759E-06 2.888140795E-05 5.355088787E-05 1.577883569E-05 1.157792288E-05-8.689977051E-06-3.261489793E-05 2.749550043E-05-2.026965774E-06 -2.412997221E-05-2.224407968E-05-6.055473643E-05 9.436494413E-06-6.550358416E-06 8.292019116E-06-1.541484166E-05 7.074707420E-06 1.636990173E-04 3.904197304E-05 6.214068589E-05-8.517470175E-05-4.878784551E-04-8.502100790E-05-3.057614302E-04 -2.067379396E-05-9.339547366E-05 5.080159003E-05-1.649927031E-05 7.584913312E-06 -6.901610232E-06 2.114997861E-05 3.259016304E-05-2.222620337E-05-9.578711892E-07 4.684052701E-05-6.396800701E-05-1.196164807E-06-5.124234945E-05-3.270116671E-05 1.516388826E-06-7.002378866E-06-3.257370559E-05 9.564145417E-07-2.077513972E-05 -1.646000489E-05-2.176900825E-06 2.491122773E-06 4.760793367E-02-1.169130294E-03 9.500532699E-03 ATOM 13 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.207319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11463.6 SECONDS ( 191.1 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 18015.2 SECONDS ( 300.3 MIN) CPU UTILIZATION: STEP = 88.88%, TOTAL = 63.63% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98752E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 19 X, SHELL 90, AO 231 0.6280 - H 21 X, SHELL 98, AO 243 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5662 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5614 - H 13 Y, SHELL 66, AO 196 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 10 X, SHELL 52, AO 160 0.5550 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5540 - H 15 X, SHELL 74, AO 207 0.5357 - C 2 XY, SHELL 12, AO 44 0.5351 - C 4 XY, SHELL 24, AO 90 0.5185 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4480 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4167 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4120 - C 4 Y, SHELL 20, AO 73 0.4114 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 3 X, SHELL 14, AO 49 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3093 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3059 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 10 Z, SHELL 52, AO 162 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2917 - C 4 XZ, SHELL 24, AO 91 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2407 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1580 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1020 - C 4 XX, SHELL 24, AO 87 0.9530E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8032E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7716E-01 - C 6 S, SHELL 33, AO 121 0.7701E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7266E-01 - C 2 Y, SHELL 9, AO 31 0.7261E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6878E-01 - C 4 X, SHELL 21, AO 76 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6725E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2142E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1494E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1246E-01 - C 4 Z, SHELL 22, AO 82 0.1242E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9698E-02 - C 3 X, SHELL 16, AO 57 0.9449E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8249E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6758E-02 - H 13 S, SHELL 65, AO 194 0.6617E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5854E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1951E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1234E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1230E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8589E-03 - C 6 Y, SHELL 35, AO 131 0.6928E-03 - C 3 Z, SHELL 17, AO 63 0.5952E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4326E-04 - C 4 S, SHELL 23, AO 83 0.4318E-04 - C 2 S, SHELL 11, AO 37 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4302E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350372789 70104 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.12 , TOTAL = 11473.7 SECONDS ( 191.2 MIN) WALL CLOCK TIME: STEP = 10.20 , TOTAL = 18025.4 SECONDS ( 300.4 MIN) CPU UTILIZATION: STEP = 99.29%, TOTAL = 63.65% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305100902 -273.305100902 0.001552784 0.000092218 0.000000000 1.000000000 2 1 0 -273.305102508 -0.000001605 0.000448416 0.000023785 0.000000000 1.000000000 3 2 0 -273.305102656 -0.000000148 0.000109386 0.000007423 0.000000000 1.000000000 4 3 0 -273.305102666 -0.000000010 0.000057463 0.000002239 0.000000000 1.000000000 5 4 0 -273.305102667 -0.000000001 0.000011343 0.000000479 0.000000000 1.000000000 6 5 0 -273.305102667 0.000000000 0.000002795 0.000000209 0.000000000 1.000000000 7 6 0 -273.305102667 0.000000000 0.000001123 0.000000067 0.000000000 1.000000000 8 7 0 -273.305102667 0.000000000 0.000000215 0.000000010 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.13 SECONDS ( 1.89 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051026667 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.24 , TOTAL = 11488.9 SECONDS ( 191.5 MIN) WALL CLOCK TIME: STEP = 15.41 , TOTAL = 18040.9 SECONDS ( 300.7 MIN) CPU UTILIZATION: STEP = 98.89%, TOTAL = 63.68% Smallest alpha-alpha delta epsilon is: 0.48902737 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051026667 E(1)= 0.0 E(2)= -1.0718266907 E(MP2)= -274.3769293574 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.58 , TOTAL = 11517.5 SECONDS ( 192.0 MIN) WALL CLOCK TIME: STEP = 28.23 , TOTAL = 18069.1 SECONDS ( 301.2 MIN) CPU UTILIZATION: STEP = 101.22%, TOTAL = 63.74% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.84 , TOTAL = 11538.4 SECONDS ( 192.3 MIN) WALL CLOCK TIME: STEP = 19.48 , TOTAL = 18088.6 SECONDS ( 301.5 MIN) CPU UTILIZATION: STEP = 106.98%, TOTAL = 63.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11538.5 SECONDS ( 192.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 18088.7 SECONDS ( 301.5 MIN) CPU UTILIZATION: STEP = 97.90%, TOTAL = 63.79% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.53 , TOTAL = 11560.0 SECONDS ( 192.7 MIN) WALL CLOCK TIME: STEP = 21.07 , TOTAL = 18109.8 SECONDS ( 301.8 MIN) CPU UTILIZATION: STEP = 102.18%, TOTAL = 63.83% $VIB IVIB= 2 IATOM= 13 ICOORD= 3 E= -274.3769293574 -7.908088156E-05 2.845124885E-05-6.762782145E-05 6.293211383E-05 1.355049423E-05 5.050852082E-05 9.064903096E-05 5.188021653E-06 3.944798297E-05 9.193723658E-04 -6.120148288E-06 8.344165340E-04-3.597650370E-04-4.113837310E-05-1.299037878E-04 1.284203286E-04 1.376049210E-05 1.101924500E-05 5.377040593E-05 1.545225721E-05 1.159984236E-05-6.767532993E-06-3.155783571E-05 2.822010830E-05 1.296947147E-07 -2.559206642E-05-2.476276249E-05-5.983955277E-05 1.120813534E-05-6.062511669E-06 1.227001190E-05-1.023568415E-05 1.242442976E-05 1.667608847E-04 3.636845067E-05 5.759316610E-05-8.987044177E-04-3.353839568E-05-9.060288097E-04 1.190130668E-04 5.854786089E-06 6.155114038E-05 6.193996255E-05-1.639869816E-05-2.375243613E-06 -4.857273272E-05 2.524742368E-05 6.721690165E-05-1.689199912E-05 2.839141571E-07 5.037874700E-05-6.000385590E-05 1.390086570E-06-5.234401825E-05-3.700775144E-05 4.090168602E-06-1.297429149E-05-3.150929820E-05 7.467451426E-07-2.016489136E-05 -1.711480632E-05 2.988977733E-06-2.132479808E-06 5.009904222E-02 7.905516503E-04 9.430332916E-03 ATOM 14 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.880437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11560.1 SECONDS ( 192.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 18109.8 SECONDS ( 301.8 MIN) CPU UTILIZATION: STEP = 89.13%, TOTAL = 63.83% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98555E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5973 - H 11 Y, SHELL 56, AO 167 0.5771 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5634 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5559 - H 10 X, SHELL 52, AO 160 0.5552 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5357 - C 2 XY, SHELL 12, AO 44 0.5340 - C 4 XY, SHELL 24, AO 90 0.5185 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4478 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4169 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4122 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3066 - H 14 Z, SHELL 70, AO 203 0.3063 - H 9 S, SHELL 45, AO 151 0.3061 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2909 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2415 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 14 Y, SHELL 70, AO 202 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 4 YY, SHELL 24, AO 88 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8032E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7527E-01 - C 4 S, SHELL 21, AO 75 0.7287E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6934E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3087E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2268E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2199E-01 - H 16 S, SHELL 76, AO 211 0.2153E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2151E-01 - H 13 S, SHELL 64, AO 193 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1487E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1346E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1242E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9693E-02 - C 3 X, SHELL 16, AO 57 0.9437E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8243E-02 - H 15 S, SHELL 73, AO 206 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6760E-02 - H 13 S, SHELL 65, AO 194 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6596E-02 - H 14 S, SHELL 69, AO 200 0.5880E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5850E-02 - H 16 S, SHELL 77, AO 212 0.5228E-02 - C 6 X, SHELL 35, AO 130 0.4866E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2855E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2163E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2155E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1598E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9918E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.9155E-03 - C 4 Z, SHELL 23, AO 86 0.8587E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5955E-03 - C 3 Y, SHELL 17, AO 62 0.1337E-03 - C 12 S, SHELL 61, AO 182 0.4320E-04 - C 2 S, SHELL 11, AO 37 0.4313E-04 - C 4 S, SHELL 23, AO 83 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350387457 70107 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.06 , TOTAL = 11570.1 SECONDS ( 192.8 MIN) WALL CLOCK TIME: STEP = 10.19 , TOTAL = 18120.0 SECONDS ( 302.0 MIN) CPU UTILIZATION: STEP = 98.78%, TOTAL = 63.85% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305060226 -273.305060226 0.002166174 0.000075731 0.000000000 1.000000000 2 1 0 -273.305061490 -0.000001263 0.000588853 0.000020888 0.000000000 1.000000000 3 2 0 -273.305061611 -0.000000121 0.000121246 0.000004284 0.000000000 1.000000000 4 3 0 -273.305061615 -0.000000004 0.000067335 0.000002109 0.000000000 1.000000000 5 4 0 -273.305061616 0.000000000 0.000004408 0.000000325 0.000000000 1.000000000 6 5 0 -273.305061616 0.000000000 0.000002399 0.000000064 0.000000000 1.000000000 7 6 0 -273.305061616 0.000000000 0.000000484 0.000000020 0.000000000 1.000000000 8 7 0 -273.305061616 0.000000000 0.000000086 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.10 SECONDS ( 1.89 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050616157 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.19 , TOTAL = 11585.3 SECONDS ( 193.1 MIN) WALL CLOCK TIME: STEP = 15.32 , TOTAL = 18135.3 SECONDS ( 302.3 MIN) CPU UTILIZATION: STEP = 99.19%, TOTAL = 63.88% Smallest alpha-alpha delta epsilon is: 0.48899304 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050616157 E(1)= 0.0 E(2)= -1.0718690284 E(MP2)= -274.3769306441 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.95 , TOTAL = 11614.3 SECONDS ( 193.6 MIN) WALL CLOCK TIME: STEP = 27.91 , TOTAL = 18163.2 SECONDS ( 302.7 MIN) CPU UTILIZATION: STEP = 103.74%, TOTAL = 63.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.20 , TOTAL = 11637.5 SECONDS ( 194.0 MIN) WALL CLOCK TIME: STEP = 20.85 , TOTAL = 18184.1 SECONDS ( 303.1 MIN) CPU UTILIZATION: STEP = 111.28%, TOTAL = 64.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11637.6 SECONDS ( 194.0 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 18184.2 SECONDS ( 303.1 MIN) CPU UTILIZATION: STEP = 95.86%, TOTAL = 64.00% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.43 , TOTAL = 11659.0 SECONDS ( 194.3 MIN) WALL CLOCK TIME: STEP = 21.08 , TOTAL = 18205.3 SECONDS ( 303.4 MIN) CPU UTILIZATION: STEP = 101.69%, TOTAL = 64.04% $VIB IVIB= 2 IATOM= 14 ICOORD= 1 E= -274.3769306441 -8.227219968E-05 1.992853698E-05-6.764745548E-05 6.553151104E-05 2.758560451E-05 5.574093404E-05-9.064235560E-05 3.875807450E-05-6.353288227E-05 6.179893530E-04 -3.603603845E-04 3.037825873E-04-1.114476870E-04 1.618372257E-04-1.937532555E-04 1.622097926E-04-2.805410375E-06-4.203818070E-06 5.335602659E-05 1.616163389E-05 1.339576577E-05-6.580721138E-06-3.216215281E-05 2.734428419E-05 4.353137463E-07 -2.431397218E-05-2.273769293E-05-6.102430413E-05 1.264649973E-05-7.834001246E-06 1.321402472E-05-8.379099459E-06 1.441674006E-05 1.666305295E-04-7.208763347E-07 3.373985812E-05 4.860000302E-05-2.230715048E-04 1.469546949E-04-6.222576071E-04 3.484799020E-04-2.401377458E-04 4.879138633E-05-1.980140982E-05 1.828500606E-05 -1.404157342E-05 3.328001730E-05 3.623030925E-05-2.552632609E-05 2.667140545E-06 4.557444390E-05-6.638666130E-05 8.518567335E-06-5.989644887E-05-3.362368198E-05 3.925726144E-06-6.752294515E-06-3.230074782E-05 3.318071810E-07-2.032084043E-05 -3.065407568E-05-2.505925380E-06-8.648187793E-06 4.674007855E-02-1.251893047E-03 8.911532651E-03 ATOM 14 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.060242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11659.1 SECONDS ( 194.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 18205.3 SECONDS ( 303.4 MIN) CPU UTILIZATION: STEP = 84.29%, TOTAL = 64.04% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98626E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6279 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5975 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5523 - H 14 X, SHELL 70, AO 201 0.5357 - C 2 XY, SHELL 12, AO 44 0.5340 - C 4 XY, SHELL 24, AO 90 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4471 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4169 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Z, SHELL 20, AO 74 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3092 - H 10 S, SHELL 49, AO 157 0.3083 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - H 14 Z, SHELL 70, AO 203 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2910 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2384 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1901 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1340 - C 4 ZZ, SHELL 24, AO 89 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1101 - C 4 YY, SHELL 24, AO 88 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9528E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9027E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7949E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7512E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7187E-01 - C 4 Y, SHELL 21, AO 77 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6931E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6840E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6723E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2228E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2199E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2152E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1497E-01 - C 4 X, SHELL 22, AO 80 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1348E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1238E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9439E-02 - C 3 Z, SHELL 16, AO 59 0.8644E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6768E-02 - H 13 S, SHELL 65, AO 194 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6551E-02 - H 14 S, SHELL 69, AO 200 0.5879E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5228E-02 - C 6 X, SHELL 35, AO 130 0.4858E-02 - C 12 Z, SHELL 61, AO 185 0.3682E-02 - C 12 S, SHELL 60, AO 178 0.2851E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2161E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1953E-02 - C 5 X, SHELL 29, AO 107 0.1953E-02 - C 1 X, SHELL 5, AO 15 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1605E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9904E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 2 Z, SHELL 11, AO 40 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5958E-03 - C 3 Y, SHELL 17, AO 62 0.1334E-03 - C 12 S, SHELL 61, AO 182 0.4323E-04 - C 4 S, SHELL 23, AO 83 0.4320E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350404218 70111 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.09 , TOTAL = 11669.2 SECONDS ( 194.5 MIN) WALL CLOCK TIME: STEP = 10.19 , TOTAL = 18215.5 SECONDS ( 303.6 MIN) CPU UTILIZATION: STEP = 99.04%, TOTAL = 64.06% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305112883 -273.305112883 0.001454414 0.000190046 0.000000000 1.000000000 2 1 0 -273.305116506 -0.000003624 0.000499976 0.000037757 0.000000000 1.000000000 3 2 0 -273.305116842 -0.000000335 0.000099482 0.000018044 0.000000000 1.000000000 4 3 0 -273.305116873 -0.000000032 0.000050767 0.000003088 0.000000000 1.000000000 5 4 0 -273.305116875 -0.000000002 0.000017754 0.000001120 0.000000000 1.000000000 6 5 0 -273.305116876 0.000000000 0.000002946 0.000000362 0.000000000 1.000000000 7 6 0 -273.305116876 0.000000000 0.000000968 0.000000064 0.000000000 1.000000000 8 7 0 -273.305116876 0.000000000 0.000000318 0.000000029 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.04 SECONDS ( 1.88 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3051168756 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.09 , TOTAL = 11684.3 SECONDS ( 194.7 MIN) WALL CLOCK TIME: STEP = 15.08 , TOTAL = 18230.6 SECONDS ( 303.8 MIN) CPU UTILIZATION: STEP = 100.06%, TOTAL = 64.09% Smallest alpha-alpha delta epsilon is: 0.48903401 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051168756 E(1)= 0.0 E(2)= -1.0718049548 E(MP2)= -274.3769218304 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.22 , TOTAL = 11712.5 SECONDS ( 195.2 MIN) WALL CLOCK TIME: STEP = 27.75 , TOTAL = 18258.4 SECONDS ( 304.3 MIN) CPU UTILIZATION: STEP = 101.68%, TOTAL = 64.15% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.43 , TOTAL = 11735.9 SECONDS ( 195.6 MIN) WALL CLOCK TIME: STEP = 21.32 , TOTAL = 18279.7 SECONDS ( 304.7 MIN) CPU UTILIZATION: STEP = 109.92%, TOTAL = 64.20% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 11736.1 SECONDS ( 195.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 18279.8 SECONDS ( 304.7 MIN) CPU UTILIZATION: STEP = 108.00%, TOTAL = 64.20% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.56 , TOTAL = 11757.6 SECONDS ( 196.0 MIN) WALL CLOCK TIME: STEP = 21.06 , TOTAL = 18300.9 SECONDS ( 305.0 MIN) CPU UTILIZATION: STEP = 102.35%, TOTAL = 64.25% $VIB IVIB= 2 IATOM= 14 ICOORD= 2 E= -274.3769218304 -8.416682913E-05 1.523170383E-05-6.543896599E-05 7.611744605E-05 5.935270023E-05 1.109892642E-04-1.388955143E-04 2.395233689E-04-2.128511551E-04-2.624084458E-04 2.186702107E-03-1.163978714E-03-8.768242969E-05-4.138017276E-05-4.066385272E-05 1.363410888E-04 2.056196673E-06 2.777836696E-05 5.422533008E-05 1.554912834E-05 1.127532468E-05-5.379467065E-06-3.255564190E-05 2.628111660E-05 1.738810299E-06 -3.122281626E-05-1.832560599E-05-5.655584605E-05 2.904207713E-05-1.827345645E-05 6.903652225E-06-1.137828200E-05 1.283463430E-05 1.623656468E-04-1.920665753E-05 2.252773965E-05 1.326291167E-05 1.964762145E-05-6.075177335E-06 3.094942850E-04 -2.433430991E-03 1.305775129E-03 5.821278536E-05-2.112131842E-05 7.085143422E-06 -4.909807169E-06 3.008487749E-05 2.692447668E-05-2.343473038E-05 1.049319537E-06 4.900730227E-05-6.493749200E-05-2.293068517E-06-5.006104004E-05-2.469377403E-05 3.293298385E-07-2.364005242E-07-3.162856881E-05 5.906679090E-07-1.819993144E-05 -3.396905246E-05-6.570149719E-06-6.374197236E-06 4.786801378E-02 3.055496890E-03 6.523436412E-03 ATOM 14 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.673241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11757.7 SECONDS ( 196.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 18300.9 SECONDS ( 305.0 MIN) CPU UTILIZATION: STEP = 89.34%, TOTAL = 64.25% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98624E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5975 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5637 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5585 - H 14 X, SHELL 70, AO 201 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5377 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5186 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4171 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4124 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 5 Y, SHELL 26, AO 96 0.4110 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3098 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 14 Z, SHELL 70, AO 203 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2418 - C 4 YZ, SHELL 24, AO 92 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1956 - H 14 Y, SHELL 70, AO 202 0.1934 - H 7 Y, SHELL 40, AO 143 0.1934 - H 15 Y, SHELL 74, AO 208 0.1928 - H 10 Y, SHELL 52, AO 161 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1342 - C 4 ZZ, SHELL 24, AO 89 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1111 - C 4 YY, SHELL 24, AO 88 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9027E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8034E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7537E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7348E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6945E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2290E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2222E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2199E-01 - H 16 S, SHELL 76, AO 211 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1498E-01 - C 6 Y, SHELL 34, AO 127 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1348E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1238E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1126E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9439E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8333E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8244E-02 - H 15 S, SHELL 73, AO 206 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6768E-02 - H 13 S, SHELL 65, AO 194 0.6641E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5879E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3681E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2167E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9906E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 4 Z, SHELL 23, AO 86 0.9158E-03 - C 2 Z, SHELL 11, AO 40 0.8584E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5958E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4099E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350358950 70101 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.14 , TOTAL = 11767.8 SECONDS ( 196.1 MIN) WALL CLOCK TIME: STEP = 10.24 , TOTAL = 18311.2 SECONDS ( 305.2 MIN) CPU UTILIZATION: STEP = 99.01%, TOTAL = 64.27% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305027732 -273.305027732 0.000988071 0.000121936 0.000000000 1.000000000 2 1 0 -273.305030055 -0.000002323 0.000265888 0.000035837 0.000000000 1.000000000 3 2 0 -273.305030273 -0.000000218 0.000076009 0.000010932 0.000000000 1.000000000 4 3 0 -273.305030292 -0.000000019 0.000037129 0.000002375 0.000000000 1.000000000 5 4 0 -273.305030293 -0.000000001 0.000010566 0.000000787 0.000000000 1.000000000 6 5 0 -273.305030293 0.000000000 0.000002655 0.000000269 0.000000000 1.000000000 7 6 0 -273.305030293 0.000000000 0.000001196 0.000000066 0.000000000 1.000000000 8 7 0 -273.305030293 0.000000000 0.000000145 0.000000023 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.55 SECONDS ( 1.94 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050302932 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.65 , TOTAL = 11783.4 SECONDS ( 196.4 MIN) WALL CLOCK TIME: STEP = 15.93 , TOTAL = 18327.1 SECONDS ( 305.5 MIN) CPU UTILIZATION: STEP = 98.25%, TOTAL = 64.30% Smallest alpha-alpha delta epsilon is: 0.48888393 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050302932 E(1)= 0.0 E(2)= -1.0718964782 E(MP2)= -274.3769267715 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.91 , TOTAL = 11812.3 SECONDS ( 196.9 MIN) WALL CLOCK TIME: STEP = 28.02 , TOTAL = 18355.1 SECONDS ( 305.9 MIN) CPU UTILIZATION: STEP = 103.18%, TOTAL = 64.35% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.12 , TOTAL = 11833.5 SECONDS ( 197.2 MIN) WALL CLOCK TIME: STEP = 20.45 , TOTAL = 18375.6 SECONDS ( 306.3 MIN) CPU UTILIZATION: STEP = 103.30%, TOTAL = 64.40% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11833.6 SECONDS ( 197.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 18375.7 SECONDS ( 306.3 MIN) CPU UTILIZATION: STEP = 98.14%, TOTAL = 64.40% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.45 , TOTAL = 11855.1 SECONDS ( 197.6 MIN) WALL CLOCK TIME: STEP = 21.15 , TOTAL = 18396.8 SECONDS ( 306.6 MIN) CPU UTILIZATION: STEP = 101.44%, TOTAL = 64.44% $VIB IVIB= 2 IATOM= 14 ICOORD= 3 E= -274.3769267715 -8.096888842E-05 2.585879005E-05-6.641124858E-05 7.284717804E-05 6.098649314E-05 7.877755030E-05-1.174471453E-04 1.757855988E-04-1.495569570E-04 3.021075952E-04 -1.213658425E-03 1.360081241E-03-2.505997793E-05-2.440687579E-04 8.232113181E-05 8.455032999E-05 2.436369840E-05 6.479941522E-05 5.377349244E-05 1.468248754E-05 1.090105864E-05-6.813213324E-06-3.315321304E-05 2.593248268E-05 1.867581789E-06 -2.860653429E-05-1.877813116E-05-5.738591522E-05 2.361058845E-05-1.425160373E-05 9.218374974E-06-1.288421716E-05 6.728159802E-06 1.630629516E-04-3.850444982E-06 2.703704361E-05 1.232151255E-05-5.766416236E-05 4.393947728E-05-2.824634147E-04 1.265993849E-03-1.441259337E-03 6.318592519E-05-1.446928603E-05 6.238428908E-06 -7.669310199E-06 3.186940723E-05 1.689203886E-05-2.364395160E-05 6.221764907E-06 4.545204161E-05-6.390587475E-05-1.987784952E-05-4.235388735E-05-3.246553198E-05 1.728807226E-06-8.608766825E-06-3.192509554E-05-7.702891159E-07-1.872052562E-05 -3.318662351E-05-2.098305403E-06-9.159611188E-06 4.754001545E-02-3.263064556E-03 1.038299875E-02 ATOM 15 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.302567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11855.1 SECONDS ( 197.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 18396.9 SECONDS ( 306.6 MIN) CPU UTILIZATION: STEP = 88.80%, TOTAL = 64.44% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98603E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6165 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5629 - H 13 Y, SHELL 66, AO 196 0.5579 - H 8 Y, SHELL 44, AO 149 0.5575 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5550 - H 15 X, SHELL 74, AO 207 0.5546 - C 12 XY, SHELL 62, AO 189 0.5543 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5357 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5203 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4701 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4109 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3113 - H 15 S, SHELL 71, AO 204 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3063 - H 9 S, SHELL 45, AO 151 0.3063 - H 13 S, SHELL 63, AO 192 0.3058 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3055 - H 15 Z, SHELL 74, AO 209 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2970 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2414 - C 5 YZ, SHELL 30, AO 115 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1926 - H 15 Y, SHELL 74, AO 208 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1375 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1101 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8143E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7191E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6727E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2308E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2222E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1669E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1501E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1412E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1349E-01 - C 5 Z, SHELL 28, AO 105 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1306E-01 - C 5 Y, SHELL 28, AO 104 0.1243E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9693E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8641E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8266E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6614E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5859E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5229E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2159E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1960E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1233E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9160E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8592E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5955E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4316E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4098E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350378336 70105 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.11 , TOTAL = 11865.2 SECONDS ( 197.8 MIN) WALL CLOCK TIME: STEP = 10.22 , TOTAL = 18407.1 SECONDS ( 306.8 MIN) CPU UTILIZATION: STEP = 98.94%, TOTAL = 64.46% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305088880 -273.305088880 0.003716403 0.000069249 0.000000000 1.000000000 2 1 0 -273.305090179 -0.000001299 0.001049512 0.000023088 0.000000000 1.000000000 3 2 0 -273.305090302 -0.000000123 0.000201195 0.000005388 0.000000000 1.000000000 4 3 0 -273.305090306 -0.000000004 0.000134860 0.000002229 0.000000000 1.000000000 5 4 0 -273.305090307 0.000000000 0.000008623 0.000000300 0.000000000 1.000000000 6 5 0 -273.305090307 0.000000000 0.000005424 0.000000084 0.000000000 1.000000000 7 6 0 -273.305090307 0.000000000 0.000001579 0.000000023 0.000000000 1.000000000 8 7 0 -273.305090307 0.000000000 0.000000180 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.10 SECONDS ( 1.89 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050903067 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.16 , TOTAL = 11880.4 SECONDS ( 198.0 MIN) WALL CLOCK TIME: STEP = 15.49 , TOTAL = 18422.6 SECONDS ( 307.0 MIN) CPU UTILIZATION: STEP = 97.86%, TOTAL = 64.49% Smallest alpha-alpha delta epsilon is: 0.48911318 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050903067 E(1)= 0.0 E(2)= -1.0718412824 E(MP2)= -274.3769315891 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.41 , TOTAL = 11908.8 SECONDS ( 198.5 MIN) WALL CLOCK TIME: STEP = 27.74 , TOTAL = 18450.3 SECONDS ( 307.5 MIN) CPU UTILIZATION: STEP = 102.42%, TOTAL = 64.55% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.15 , TOTAL = 11930.9 SECONDS ( 198.8 MIN) WALL CLOCK TIME: STEP = 20.65 , TOTAL = 18471.0 SECONDS ( 307.8 MIN) CPU UTILIZATION: STEP = 107.30%, TOTAL = 64.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11931.1 SECONDS ( 198.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 18471.1 SECONDS ( 307.9 MIN) CPU UTILIZATION: STEP = 98.32%, TOTAL = 64.59% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.48 , TOTAL = 11952.5 SECONDS ( 199.2 MIN) WALL CLOCK TIME: STEP = 21.15 , TOTAL = 18492.3 SECONDS ( 308.2 MIN) CPU UTILIZATION: STEP = 101.57%, TOTAL = 64.64% $VIB IVIB= 2 IATOM= 15 ICOORD= 1 E= -274.3769315891 -8.526734941E-05 1.953029683E-05-6.696732546E-05 6.688334151E-05 2.800247934E-05 5.358725103E-05-6.580706365E-05 1.573953832E-05-7.741694599E-05 4.171780933E-05 -2.124024223E-04-7.861418993E-05 4.751649467E-04 3.507364879E-04 2.149183178E-04 1.343981781E-04-3.951830197E-05 5.397883366E-06 4.976700541E-05 1.547592836E-05 1.170582455E-05-8.779829622E-06-3.632734132E-05 2.404202689E-05 2.847414727E-06 -2.843665652E-05-1.917293463E-05-5.641538801E-05 1.126678161E-05-6.407243288E-06 1.030979318E-05-1.534964604E-05 4.562535442E-06 1.760476380E-04-6.778485135E-06 3.824268199E-05-2.970718733E-06 2.664160394E-05-1.569300934E-05-5.778796234E-05 -6.843420951E-06 3.206854071E-06-5.372390411E-04-4.152497671E-04-2.523913679E-04 4.743551019E-05 2.885255210E-04 2.022584953E-04-2.472448624E-05 8.640433359E-07 4.323821836E-05-6.112547767E-05 3.149026946E-06-5.040975254E-05-3.285025617E-05 3.367939047E-06-8.677378818E-06-3.734218537E-05-8.158059450E-07-1.880861279E-05 -3.426187989E-05-1.577798869E-06-6.601327287E-06 4.661057013E-02 7.362595406E-04 9.186162893E-03 ATOM 15 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.064278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11952.6 SECONDS ( 199.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 18492.3 SECONDS ( 308.2 MIN) CPU UTILIZATION: STEP = 86.52%, TOTAL = 64.64% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98542E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5502 - H 15 X, SHELL 74, AO 207 0.5357 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5167 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4704 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4146 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4129 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3104 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3014 - H 15 Z, SHELL 74, AO 209 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2966 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2399 - C 5 YZ, SHELL 30, AO 115 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1907 - H 15 Y, SHELL 74, AO 208 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1373 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1100 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9453E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8083E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.8020E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7627E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7139E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6715E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2275E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2199E-01 - H 16 S, SHELL 76, AO 211 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1657E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1347E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1240E-01 - C 2 Z, SHELL 10, AO 36 0.1239E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9697E-02 - C 3 X, SHELL 16, AO 57 0.9434E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8176E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5850E-02 - H 16 S, SHELL 77, AO 212 0.5228E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.2152E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1951E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1229E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.9151E-03 - C 4 Z, SHELL 23, AO 86 0.8589E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4300E-04 - C 5 S, SHELL 29, AO 106 0.4096E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350400762 70110 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.05 , TOTAL = 11962.6 SECONDS ( 199.4 MIN) WALL CLOCK TIME: STEP = 10.19 , TOTAL = 18502.5 SECONDS ( 308.4 MIN) CPU UTILIZATION: STEP = 98.59%, TOTAL = 64.65% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305113511 -273.305113511 0.001637055 0.000183812 0.000000000 1.000000000 2 1 0 -273.305117140 -0.000003629 0.000556345 0.000047132 0.000000000 1.000000000 3 2 0 -273.305117479 -0.000000339 0.000195149 0.000017534 0.000000000 1.000000000 4 3 0 -273.305117510 -0.000000031 0.000073459 0.000003188 0.000000000 1.000000000 5 4 0 -273.305117512 -0.000000002 0.000016944 0.000000925 0.000000000 1.000000000 6 5 0 -273.305117512 0.000000000 0.000003757 0.000000356 0.000000000 1.000000000 7 6 0 -273.305117512 0.000000000 0.000001363 0.000000063 0.000000000 1.000000000 8 7 0 -273.305117512 0.000000000 0.000000254 0.000000028 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.96 SECONDS ( 1.99 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051175121 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.05 , TOTAL = 11978.7 SECONDS ( 199.6 MIN) WALL CLOCK TIME: STEP = 15.71 , TOTAL = 18518.2 SECONDS ( 308.6 MIN) CPU UTILIZATION: STEP = 102.17%, TOTAL = 64.69% Smallest alpha-alpha delta epsilon is: 0.48907587 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051175121 E(1)= 0.0 E(2)= -1.0718042031 E(MP2)= -274.3769217152 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.80 , TOTAL = 12007.5 SECONDS ( 200.1 MIN) WALL CLOCK TIME: STEP = 28.05 , TOTAL = 18546.2 SECONDS ( 309.1 MIN) CPU UTILIZATION: STEP = 102.68%, TOTAL = 64.74% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.09 , TOTAL = 12029.6 SECONDS ( 200.5 MIN) WALL CLOCK TIME: STEP = 19.48 , TOTAL = 18565.7 SECONDS ( 309.4 MIN) CPU UTILIZATION: STEP = 113.37%, TOTAL = 64.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 12029.7 SECONDS ( 200.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 18565.9 SECONDS ( 309.4 MIN) CPU UTILIZATION: STEP = 108.78%, TOTAL = 64.79% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.56 , TOTAL = 12051.3 SECONDS ( 200.9 MIN) WALL CLOCK TIME: STEP = 21.13 , TOTAL = 18587.0 SECONDS ( 309.8 MIN) CPU UTILIZATION: STEP = 102.02%, TOTAL = 64.84% $VIB IVIB= 2 IATOM= 15 ICOORD= 2 E= -274.3769217152 -9.441908857E-05 5.966702366E-05-1.240415791E-04 6.881612433E-05 2.348098780E-05 4.970889329E-05-9.926850609E-05-7.196469499E-06-5.377363801E-05 7.314211030E-05 -3.503810551E-05 4.737734026E-05 2.966017487E-04 2.195915180E-03 1.165679049E-03 1.859898737E-04 2.294002160E-04 1.916935542E-04 5.371183849E-05 3.195335708E-05 2.433529325E-05-6.201920929E-06-3.556898335E-05 2.482884610E-05 1.615325139E-06 -2.827507775E-05-1.926227519E-05-5.697398280E-05 1.215918164E-05-5.801592181E-06 1.226154191E-05-4.493999661E-06 1.253159649E-05 1.710714142E-04-1.017847585E-05 3.755089242E-05 4.551805892E-07 3.047946467E-05-2.284476522E-05-5.518978078E-05 -1.500036686E-05-3.310902561E-06-3.533335578E-04-2.449854271E-03-1.301919012E-03 -1.719632398E-05 1.798603828E-05 1.184535185E-05-2.755913216E-05-8.635688436E-06 5.233995493E-05-5.792264505E-05-1.036994970E-05-5.043340439E-05-3.202409428E-05 3.485995335E-06-8.522767870E-06-3.264159979E-05 1.174999448E-06-1.972558035E-05 -3.093452604E-05-1.091056403E-06-8.255254465E-06 4.808561451E-02 3.254024634E-03 1.123413650E-02 ATOM 15 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.905802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12051.3 SECONDS ( 200.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 18587.0 SECONDS ( 309.8 MIN) CPU UTILIZATION: STEP = 89.25%, TOTAL = 64.84% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98587E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5572 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5513 - H 15 X, SHELL 74, AO 207 0.5357 - C 2 XY, SHELL 12, AO 44 0.5357 - C 4 XY, SHELL 24, AO 90 0.5185 - C 1 XY, SHELL 6, AO 21 0.5165 - C 5 XY, SHELL 30, AO 113 0.4707 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4146 - C 5 X, SHELL 26, AO 95 0.4134 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 1 Y, SHELL 2, AO 4 0.4107 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3108 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3055 - H 15 Z, SHELL 74, AO 209 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - C 4 XZ, SHELL 24, AO 91 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2413 - C 5 YZ, SHELL 30, AO 115 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2407 - C 4 YZ, SHELL 24, AO 92 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1906 - H 15 Y, SHELL 74, AO 208 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1377 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1097 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1034 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8144E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.8020E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7633E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7134E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6717E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2288E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1409E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1304E-01 - C 5 Y, SHELL 28, AO 104 0.1243E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1215E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9690E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8212E-02 - H 15 S, SHELL 73, AO 206 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6769E-02 - H 13 S, SHELL 65, AO 194 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4859E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2154E-02 - C 5 S, SHELL 28, AO 102 0.1954E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9910E-03 - C 3 X, SHELL 17, AO 61 0.9172E-03 - C 4 Z, SHELL 23, AO 86 0.9158E-03 - C 2 Z, SHELL 11, AO 40 0.8585E-03 - C 6 Y, SHELL 35, AO 131 0.6920E-03 - C 3 Z, SHELL 17, AO 63 0.5960E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4306E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350392866 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.08 , TOTAL = 12061.4 SECONDS ( 201.0 MIN) WALL CLOCK TIME: STEP = 10.25 , TOTAL = 18597.3 SECONDS ( 310.0 MIN) CPU UTILIZATION: STEP = 98.34%, TOTAL = 64.86% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305104152 -273.305104152 0.001093670 0.000135075 0.000000000 1.000000000 2 1 0 -273.305106480 -0.000002328 0.000276325 0.000028651 0.000000000 1.000000000 3 2 0 -273.305106696 -0.000000216 0.000140450 0.000011403 0.000000000 1.000000000 4 3 0 -273.305106713 -0.000000018 0.000041553 0.000002321 0.000000000 1.000000000 5 4 0 -273.305106715 -0.000000001 0.000011015 0.000000777 0.000000000 1.000000000 6 5 0 -273.305106715 0.000000000 0.000001968 0.000000275 0.000000000 1.000000000 7 6 0 -273.305106715 0.000000000 0.000001256 0.000000072 0.000000000 1.000000000 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS = 14.01 SECONDS ( 2.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3051067147 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.06 , TOTAL = 12075.4 SECONDS ( 201.3 MIN) WALL CLOCK TIME: STEP = 14.22 , TOTAL = 18611.5 SECONDS ( 310.2 MIN) CPU UTILIZATION: STEP = 98.84%, TOTAL = 64.88% Smallest alpha-alpha delta epsilon is: 0.48922416 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051067147 E(1)= 0.0 E(2)= -1.0718202533 E(MP2)= -274.3769269680 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.67 , TOTAL = 12104.1 SECONDS ( 201.7 MIN) WALL CLOCK TIME: STEP = 27.98 , TOTAL = 18639.5 SECONDS ( 310.7 MIN) CPU UTILIZATION: STEP = 102.49%, TOTAL = 64.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.00 , TOTAL = 12125.1 SECONDS ( 202.1 MIN) WALL CLOCK TIME: STEP = 19.97 , TOTAL = 18659.5 SECONDS ( 311.0 MIN) CPU UTILIZATION: STEP = 105.13%, TOTAL = 64.98% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12125.3 SECONDS ( 202.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 18659.6 SECONDS ( 311.0 MIN) CPU UTILIZATION: STEP = 97.66%, TOTAL = 64.98% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.45 , TOTAL = 12146.7 SECONDS ( 202.4 MIN) WALL CLOCK TIME: STEP = 21.12 , TOTAL = 18680.7 SECONDS ( 311.3 MIN) CPU UTILIZATION: STEP = 101.56%, TOTAL = 65.02% $VIB IVIB= 2 IATOM= 15 ICOORD= 3 E= -274.3769269680 -7.313141531E-05-8.398547229E-06-4.317004033E-05 6.517340852E-05 1.907545514E-05 5.925752983E-05-1.410745998E-04-1.432164393E-05-1.780312390E-05 1.209132486E-04 1.981483121E-04 2.143414869E-04 1.905695660E-04 1.192494326E-03 1.237814024E-03 9.790072187E-05-1.732528073E-04-8.970652353E-05 5.263710183E-05 3.813191045E-06 6.065780192E-06-7.931546888E-06-3.256920333E-05 2.764996643E-05 2.629568527E-06 -2.747054351E-05-2.049651066E-05-5.564814599E-05 1.343298859E-05-8.415951406E-06 1.130939921E-05 1.080370193E-05 2.321954771E-05 1.662468307E-04-8.474299242E-06 3.501726515E-05 4.821299438E-06 2.888369793E-05-3.455608876E-05-4.276090161E-05 -1.247589335E-05-8.337970956E-06-2.111879784E-04-1.318540995E-03-1.420256892E-03 5.313105636E-06 1.140265863E-04 9.161730544E-05-2.400342518E-05 7.961665794E-06 4.241747663E-05-6.604190990E-05 5.720427922E-06-5.870259636E-05-3.193995735E-05 3.410859732E-06-8.483120505E-06-3.297014434E-05-1.016511105E-06-2.074389866E-05 -3.082422695E-05-1.250767873E-06-6.727664977E-06 4.783191443E-02 2.501397414E-03 1.016972901E-02 ATOM 16 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.599499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12146.7 SECONDS ( 202.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 18680.8 SECONDS ( 311.3 MIN) CPU UTILIZATION: STEP = 88.57%, TOTAL = 65.02% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98604E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5616 - H 16 Y, SHELL 78, AO 214 0.5580 - H 8 Y, SHELL 44, AO 149 0.5559 - H 10 X, SHELL 52, AO 160 0.5559 - H 14 X, SHELL 70, AO 201 0.5546 - C 12 XY, SHELL 62, AO 189 0.5545 - H 15 X, SHELL 74, AO 207 0.5543 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5200 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4766 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4148 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4133 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 15 S, SHELL 71, AO 204 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 15 Z, SHELL 74, AO 209 0.3067 - H 16 S, SHELL 75, AO 210 0.3067 - H 7 Z, SHELL 40, AO 144 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2989 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1935 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1602 - H 16 X, SHELL 78, AO 213 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1171 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1104 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1042 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9457E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8186E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7655E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7220E-01 - C 5 Y, SHELL 27, AO 100 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6940E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6848E-01 - C 5 X, SHELL 27, AO 99 0.6841E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2241E-01 - H 16 S, SHELL 76, AO 211 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1665E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1499E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9437E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8240E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6614E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5899E-02 - H 16 S, SHELL 77, AO 212 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4862E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1766E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1602E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1229E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9914E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 4 Z, SHELL 23, AO 86 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4318E-04 - C 4 S, SHELL 23, AO 83 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4299E-04 - C 5 S, SHELL 29, AO 106 0.4096E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350353641 70100 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.09 , TOTAL = 12156.8 SECONDS ( 202.6 MIN) WALL CLOCK TIME: STEP = 10.24 , TOTAL = 18691.0 SECONDS ( 311.5 MIN) CPU UTILIZATION: STEP = 98.58%, TOTAL = 65.04% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.304997833 -273.304997833 0.004711880 0.000204853 0.000000000 1.000000000 2 1 0 -273.305002279 -0.000004446 0.001325023 0.000046434 0.000000000 1.000000000 3 2 0 -273.305002697 -0.000000418 0.000396832 0.000020046 0.000000000 1.000000000 4 3 0 -273.305002738 -0.000000042 0.000126061 0.000003571 0.000000000 1.000000000 5 4 0 -273.305002741 -0.000000003 0.000018454 0.000001291 0.000000000 1.000000000 6 5 0 -273.305002741 0.000000000 0.000005744 0.000000410 0.000000000 1.000000000 7 6 0 -273.305002741 0.000000000 0.000001149 0.000000071 0.000000000 1.000000000 8 7 0 -273.305002741 0.000000000 0.000000478 0.000000025 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.79 SECONDS ( 1.85 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050027414 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.88 , TOTAL = 12171.7 SECONDS ( 202.9 MIN) WALL CLOCK TIME: STEP = 15.90 , TOTAL = 18706.9 SECONDS ( 311.8 MIN) CPU UTILIZATION: STEP = 93.61%, TOTAL = 65.07% Smallest alpha-alpha delta epsilon is: 0.48910116 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050027414 E(1)= 0.0 E(2)= -1.0719159962 E(MP2)= -274.3769187377 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.69 , TOTAL = 12200.4 SECONDS ( 203.3 MIN) WALL CLOCK TIME: STEP = 27.95 , TOTAL = 18734.8 SECONDS ( 312.2 MIN) CPU UTILIZATION: STEP = 102.64%, TOTAL = 65.12% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.59 , TOTAL = 12224.0 SECONDS ( 203.7 MIN) WALL CLOCK TIME: STEP = 20.66 , TOTAL = 18755.5 SECONDS ( 312.6 MIN) CPU UTILIZATION: STEP = 114.17%, TOTAL = 65.18% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12224.1 SECONDS ( 203.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 18755.7 SECONDS ( 312.6 MIN) CPU UTILIZATION: STEP = 98.10%, TOTAL = 65.18% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.43 , TOTAL = 12245.6 SECONDS ( 204.1 MIN) WALL CLOCK TIME: STEP = 21.07 , TOTAL = 18776.7 SECONDS ( 312.9 MIN) CPU UTILIZATION: STEP = 101.71%, TOTAL = 65.22% $VIB IVIB= 2 IATOM= 16 ICOORD= 1 E= -274.3769187377 -8.364920361E-05 2.442444772E-05-7.175209345E-05 6.471017497E-05 2.537239246E-05 5.514687993E-05-9.609807273E-05 9.483282329E-06-4.337098405E-05 2.734278797E-04 -2.637428202E-05 1.310574721E-04 2.675297528E-03-1.389490333E-04 7.208693975E-04 1.694901283E-04 1.412392287E-05 3.698034439E-05 5.123109503E-05 1.516362469E-05 1.125977850E-05-7.175553073E-06-3.824595376E-05 2.438807461E-05 1.606273843E-06 -2.627531642E-05-1.952624343E-05-5.632441243E-05 1.095949136E-05-6.973849345E-06 8.512071019E-06-4.929616270E-06 1.238341901E-05 1.758486082E-04-4.571869461E-06 3.860487285E-05 2.068969235E-05 3.118878592E-05-6.380242697E-05-5.816631895E-05 -7.545828311E-06-5.340397307E-06 1.099641744E-04-2.569056449E-05 2.227013448E-05 -3.031860734E-03 1.486136312E-04-8.199989861E-04-3.766805567E-05-4.365422365E-06 5.326351898E-05-6.876480591E-05-4.422110205E-06-4.835373627E-05-3.182058453E-05 2.805036907E-06-9.152359307E-06-4.301032177E-05 9.413744256E-08-1.211413385E-05 -3.623956329E-05-8.587552540E-07-5.838681298E-06 5.170956506E-02-8.601252674E-04 9.898861745E-03 ATOM 16 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.491194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12245.6 SECONDS ( 204.1 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 18776.8 SECONDS ( 312.9 MIN) CPU UTILIZATION: STEP = 87.62%, TOTAL = 65.22% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98697E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5591 - H 16 Y, SHELL 78, AO 214 0.5580 - H 8 Y, SHELL 44, AO 149 0.5559 - H 10 X, SHELL 52, AO 160 0.5558 - H 14 X, SHELL 70, AO 201 0.5547 - H 15 X, SHELL 74, AO 207 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5196 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4705 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4221 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3113 - H 15 S, SHELL 71, AO 204 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3068 - H 15 Z, SHELL 74, AO 209 0.3067 - H 7 Z, SHELL 40, AO 144 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3055 - H 16 S, SHELL 75, AO 210 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2966 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1569 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1375 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1103 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1032 - C 5 XX, SHELL 30, AO 110 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9453E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8153E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7715E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7641E-01 - C 1 S, SHELL 3, AO 6 0.7635E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7526E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7220E-01 - C 5 Y, SHELL 27, AO 100 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6916E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6713E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2673E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2192E-01 - H 16 S, SHELL 76, AO 211 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1411E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1349E-01 - C 5 Z, SHELL 28, AO 105 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1303E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1213E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9691E-02 - C 3 X, SHELL 16, AO 57 0.9432E-02 - C 3 Z, SHELL 16, AO 59 0.8644E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8244E-02 - H 15 S, SHELL 73, AO 206 0.8244E-02 - H 7 S, SHELL 39, AO 141 0.7619E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5849E-02 - H 8 S, SHELL 43, AO 147 0.5835E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4859E-02 - C 12 Z, SHELL 61, AO 185 0.3682E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2301E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2163E-02 - C 4 S, SHELL 22, AO 79 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.2154E-02 - C 5 S, SHELL 28, AO 102 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1951E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1199E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.8585E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4318E-04 - C 4 S, SHELL 23, AO 83 0.4306E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4101E-04 - C 6 S, SHELL 35, AO 129 0.3110E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350390282 70108 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.08 , TOTAL = 12255.7 SECONDS ( 204.3 MIN) WALL CLOCK TIME: STEP = 10.19 , TOTAL = 18787.0 SECONDS ( 313.1 MIN) CPU UTILIZATION: STEP = 98.88%, TOTAL = 65.24% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305070447 -273.305070447 0.003494056 0.000074650 0.000000000 1.000000000 2 1 0 -273.305071638 -0.000001190 0.001136945 0.000027119 0.000000000 1.000000000 3 2 0 -273.305071750 -0.000000112 0.000099446 0.000004650 0.000000000 1.000000000 4 3 0 -273.305071754 -0.000000004 0.000057887 0.000003351 0.000000000 1.000000000 5 4 0 -273.305071755 -0.000000001 0.000006234 0.000000460 0.000000000 1.000000000 6 5 0 -273.305071755 0.000000000 0.000002316 0.000000151 0.000000000 1.000000000 7 6 0 -273.305071755 0.000000000 0.000000891 0.000000022 0.000000000 1.000000000 8 7 0 -273.305071755 0.000000000 0.000000074 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.90 SECONDS ( 1.86 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050717548 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.99 , TOTAL = 12270.7 SECONDS ( 204.5 MIN) WALL CLOCK TIME: STEP = 16.49 , TOTAL = 18803.4 SECONDS ( 313.4 MIN) CPU UTILIZATION: STEP = 90.93%, TOTAL = 65.26% Smallest alpha-alpha delta epsilon is: 0.48909072 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050717548 E(1)= 0.0 E(2)= -1.0718599288 E(MP2)= -274.3769316836 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.81 , TOTAL = 12299.5 SECONDS ( 205.0 MIN) WALL CLOCK TIME: STEP = 28.20 , TOTAL = 18831.6 SECONDS ( 313.9 MIN) CPU UTILIZATION: STEP = 102.18%, TOTAL = 65.31% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.54 , TOTAL = 12322.0 SECONDS ( 205.4 MIN) WALL CLOCK TIME: STEP = 19.94 , TOTAL = 18851.6 SECONDS ( 314.2 MIN) CPU UTILIZATION: STEP = 113.03%, TOTAL = 65.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12322.2 SECONDS ( 205.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 18851.7 SECONDS ( 314.2 MIN) CPU UTILIZATION: STEP = 97.10%, TOTAL = 65.36% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.54 , TOTAL = 12343.7 SECONDS ( 205.7 MIN) WALL CLOCK TIME: STEP = 21.14 , TOTAL = 18872.9 SECONDS ( 314.5 MIN) CPU UTILIZATION: STEP = 101.92%, TOTAL = 65.40% $VIB IVIB= 2 IATOM= 16 ICOORD= 2 E= -274.3769316836 -9.112641182E-05 5.983751892E-06-7.259572244E-05 6.670363697E-05 2.802600742E-05 6.119258207E-05-1.034409846E-04 4.865736567E-06-5.707615702E-05 8.003424030E-05 -1.598684860E-05 6.537503852E-05-1.849975320E-04 4.567875064E-04-7.895524060E-05 -1.416629546E-04 3.814631047E-05-7.872133175E-05 5.730069439E-05 1.248294200E-05 1.289923358E-05-8.089261958E-07-2.943288379E-05 2.957738547E-05 4.801186493E-06 -2.835979499E-05-2.049030457E-05-5.683177930E-05 1.242108397E-05-6.204183724E-06 1.125126410E-05-3.619981970E-06 1.320541926E-05 1.696573082E-04-9.943860603E-06 4.381896284E-05 3.536202335E-06 2.135511647E-05-2.808128124E-05-4.896870976E-05 -1.057703295E-05-3.848942152E-06 3.124947389E-04-2.834277667E-05 9.248386020E-05 1.085422561E-04-4.956183706E-04 8.588132076E-05-3.430115421E-05 4.666651317E-05 1.504442899E-05-5.863483661E-05-1.231245924E-05-4.486241574E-05-3.176618202E-05 4.101974851E-06-1.011728411E-05-3.122653538E-05 4.308562912E-06-9.488421124E-06 -3.055552155E-05-9.514964300E-07-9.036946564E-06 4.842876449E-02-1.097134245E-03 8.102453692E-03 ATOM 16 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.092335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12343.7 SECONDS ( 205.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 18872.9 SECONDS ( 314.5 MIN) CPU UTILIZATION: STEP = 87.98%, TOTAL = 65.40% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98542E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5592 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5549 - H 15 X, SHELL 74, AO 207 0.5546 - C 12 XY, SHELL 62, AO 189 0.5544 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5357 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5191 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4695 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4169 - C 4 X, SHELL 20, AO 72 0.4149 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 1 Z, SHELL 2, AO 5 0.4130 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3113 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 15 Z, SHELL 74, AO 209 0.3067 - H 7 Z, SHELL 40, AO 144 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3060 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2962 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1585 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1102 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1039 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9458E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8145E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.8020E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7713E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7219E-01 - C 5 Y, SHELL 27, AO 100 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6937E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6837E-01 - C 3 S, SHELL 15, AO 52 0.6779E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6527E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2211E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2155E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1665E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1361E-01 - C 6 Z, SHELL 34, AO 128 0.1348E-01 - C 1 Z, SHELL 4, AO 13 0.1346E-01 - C 5 Z, SHELL 28, AO 105 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1308E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9434E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8244E-02 - H 7 S, SHELL 39, AO 141 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6766E-02 - H 13 S, SHELL 65, AO 194 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6608E-02 - H 14 S, SHELL 69, AO 200 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5862E-02 - H 16 S, SHELL 77, AO 212 0.5849E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2164E-02 - C 4 S, SHELL 22, AO 79 0.2158E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1195E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 4 Z, SHELL 23, AO 86 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.8594E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4307E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4093E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350382043 70106 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.05 , TOTAL = 12353.8 SECONDS ( 205.9 MIN) WALL CLOCK TIME: STEP = 10.19 , TOTAL = 18883.1 SECONDS ( 314.7 MIN) CPU UTILIZATION: STEP = 98.62%, TOTAL = 65.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305047305 -273.305047305 0.001503916 0.000085958 0.000000000 1.000000000 2 1 0 -273.305048861 -0.000001556 0.000455329 0.000025592 0.000000000 1.000000000 3 2 0 -273.305049002 -0.000000141 0.000090172 0.000006532 0.000000000 1.000000000 4 3 0 -273.305049011 -0.000000009 0.000038282 0.000001953 0.000000000 1.000000000 5 4 0 -273.305049011 -0.000000001 0.000008061 0.000000424 0.000000000 1.000000000 6 5 0 -273.305049011 0.000000000 0.000001983 0.000000193 0.000000000 1.000000000 7 6 0 -273.305049011 0.000000000 0.000001003 0.000000067 0.000000000 1.000000000 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS = 12.92 SECONDS ( 1.85 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3050490114 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 12.95 , TOTAL = 12366.7 SECONDS ( 206.1 MIN) WALL CLOCK TIME: STEP = 13.31 , TOTAL = 18896.4 SECONDS ( 314.9 MIN) CPU UTILIZATION: STEP = 97.30%, TOTAL = 65.44% Smallest alpha-alpha delta epsilon is: 0.48907706 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050490114 E(1)= 0.0 E(2)= -1.0718810302 E(MP2)= -274.3769300416 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.11 , TOTAL = 12395.8 SECONDS ( 206.6 MIN) WALL CLOCK TIME: STEP = 27.83 , TOTAL = 18924.2 SECONDS ( 315.4 MIN) CPU UTILIZATION: STEP = 104.60%, TOTAL = 65.50% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.73 , TOTAL = 12418.6 SECONDS ( 207.0 MIN) WALL CLOCK TIME: STEP = 20.75 , TOTAL = 18945.0 SECONDS ( 315.7 MIN) CPU UTILIZATION: STEP = 109.53%, TOTAL = 65.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12418.7 SECONDS ( 207.0 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 18945.1 SECONDS ( 315.8 MIN) CPU UTILIZATION: STEP = 94.92%, TOTAL = 65.55% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.31 , TOTAL = 12440.0 SECONDS ( 207.3 MIN) WALL CLOCK TIME: STEP = 21.64 , TOTAL = 18966.8 SECONDS ( 316.1 MIN) CPU UTILIZATION: STEP = 98.48%, TOTAL = 65.59% $VIB IVIB= 2 IATOM= 16 ICOORD= 3 E= -274.3769300416 -8.555834843E-05 3.325199899E-05-7.278197125E-05 6.393451188E-05 2.735852620E-05 5.749497317E-05-9.256974941E-05 6.575139000E-07-6.107127001E-05-2.014620107E-04 -1.532319492E-05-2.677873995E-05 7.153722065E-04-5.503063543E-05 6.892793388E-04 3.270834288E-04-5.882707850E-06 1.069517666E-04 5.044466028E-05 1.801308501E-05 1.311189754E-05-9.344893423E-06-3.524059130E-05 2.190593308E-05 2.830468612E-06 -2.885154883E-05-1.822633971E-05-5.626119845E-05 1.311776400E-05-7.870613376E-06 1.434781363E-05-7.484313627E-06 1.164400235E-05 1.762850010E-04-2.219201267E-06 4.418359846E-05-3.825737667E-05 3.555157747E-05 1.647819671E-05-4.324023747E-05 -1.094961947E-05-1.610179108E-05 2.284205958E-04-3.196363995E-05 7.328075127E-05 -8.707661593E-04 8.989439613E-05-8.200604442E-04-2.192942075E-05-3.927264969E-05 6.316500403E-05-6.395614412E-05 3.998275389E-06-5.301255220E-05-3.253339953E-05 2.244586037E-06-8.140067192E-06-3.215220976E-05 1.039590579E-05-5.033908650E-06 -3.068753872E-05-2.265526107E-06-8.417763446E-06 4.946559462E-02-1.264691617E-03 8.672011650E-03 ATOM 17 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.609430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12440.1 SECONDS ( 207.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 18966.8 SECONDS ( 316.1 MIN) CPU UTILIZATION: STEP = 84.09%, TOTAL = 65.59% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98516E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6287 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5527 - C 6 XY, SHELL 36, AO 136 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5184 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4221 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4092 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3600 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3072 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2632 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2131 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1663 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1287 - C 6 ZZ, SHELL 36, AO 135 0.1200 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1059 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9451E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7707E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7214E-01 - C 1 Y, SHELL 3, AO 8 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6880E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6723E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6281E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2312E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2184E-01 - H 17 S, SHELL 80, AO 217 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1660E-01 - C 1 X, SHELL 4, AO 11 0.1660E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1408E-01 - C 6 X, SHELL 34, AO 126 0.1365E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9436E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8337E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.7568E-02 - H 17 S, SHELL 81, AO 218 0.6769E-02 - H 13 S, SHELL 65, AO 194 0.6769E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4861E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2296E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1199E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9155E-03 - C 4 Z, SHELL 23, AO 86 0.9155E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4320E-04 - C 4 S, SHELL 23, AO 83 0.4319E-04 - C 2 S, SHELL 11, AO 37 0.4306E-04 - C 5 S, SHELL 29, AO 106 0.4306E-04 - C 1 S, SHELL 5, AO 14 0.4100E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350377278 70105 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.08 , TOTAL = 12450.1 SECONDS ( 207.5 MIN) WALL CLOCK TIME: STEP = 10.24 , TOTAL = 18977.0 SECONDS ( 316.3 MIN) CPU UTILIZATION: STEP = 98.37%, TOTAL = 65.61% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305122345 -273.305122345 0.001600160 0.000350456 0.000000000 1.000000000 2 1 0 -273.305126639 -0.000004294 0.000430300 0.000051164 0.000000000 1.000000000 3 2 0 -273.305127043 -0.000000405 0.000213360 0.000034155 0.000000000 1.000000000 4 3 0 -273.305127081 -0.000000038 0.000117112 0.000004719 0.000000000 1.000000000 5 4 0 -273.305127084 -0.000000002 0.000021332 0.000001261 0.000000000 1.000000000 6 5 0 -273.305127084 0.000000000 0.000003035 0.000000408 0.000000000 1.000000000 7 6 0 -273.305127084 0.000000000 0.000002114 0.000000077 0.000000000 1.000000000 8 7 0 -273.305127084 0.000000000 0.000000663 0.000000021 0.000000000 1.000000000 9 8 0 -273.305127084 0.000000000 0.000000109 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.08 SECONDS ( 1.90 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.11 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051270838 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.21 , TOTAL = 12467.3 SECONDS ( 207.8 MIN) WALL CLOCK TIME: STEP = 16.98 , TOTAL = 18994.0 SECONDS ( 316.6 MIN) CPU UTILIZATION: STEP = 101.32%, TOTAL = 65.64% Smallest alpha-alpha delta epsilon is: 0.48900205 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051270838 E(1)= 0.0 E(2)= -1.0717921070 E(MP2)= -274.3769191909 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.05 , TOTAL = 12496.4 SECONDS ( 208.3 MIN) WALL CLOCK TIME: STEP = 28.06 , TOTAL = 19022.1 SECONDS ( 317.0 MIN) CPU UTILIZATION: STEP = 103.50%, TOTAL = 65.69% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.90 , TOTAL = 12518.3 SECONDS ( 208.6 MIN) WALL CLOCK TIME: STEP = 19.37 , TOTAL = 19041.5 SECONDS ( 317.4 MIN) CPU UTILIZATION: STEP = 113.09%, TOTAL = 65.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12518.4 SECONDS ( 208.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 19041.6 SECONDS ( 317.4 MIN) CPU UTILIZATION: STEP = 97.83%, TOTAL = 65.74% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 12540.0 SECONDS ( 209.0 MIN) WALL CLOCK TIME: STEP = 21.20 , TOTAL = 19062.8 SECONDS ( 317.7 MIN) CPU UTILIZATION: STEP = 101.92%, TOTAL = 65.78% $VIB IVIB= 2 IATOM= 17 ICOORD= 1 E= -274.3769191909 -3.125369692E-05 1.871372001E-05-5.960451884E-05 5.718991911E-05 2.367158372E-05 5.207053243E-05-9.887496569E-05 3.456349769E-06-4.749818847E-05 6.254254702E-05 -1.467189040E-05 5.645169595E-05-3.314984057E-05-2.986688360E-05-4.697328963E-05 2.837197662E-03 9.039545781E-06 9.415425319E-04 5.142907479E-05 2.059090925E-05 1.123961560E-05-2.165635294E-05-2.111550808E-05 2.786014245E-05-1.942197342E-06 -2.882001507E-05-1.366556175E-05-5.926688461E-05 1.311710960E-05-7.750964953E-06 1.097294755E-05-4.745972665E-06 1.405455410E-05 1.726813079E-04-9.007651820E-06 3.652623336E-05-7.274539358E-07 3.112259977E-05-1.696459144E-05-5.448473278E-05 -1.089099882E-05-6.113947322E-06 5.283544194E-05-2.118972440E-05 8.124667915E-06 -2.250955092E-05 1.913924111E-05 2.860154043E-05-2.952907860E-03 8.649125249E-07 -9.850595758E-04 1.284695171E-04-2.051944796E-06 4.222861240E-05-3.234848677E-05 3.715425810E-06-8.932202435E-06-3.296294193E-05 3.810345507E-07-1.843170115E-05 -3.123345324E-05-1.451841727E-06-7.705583886E-06 5.138423318E-02-1.714916270E-04 1.181212857E-02 ATOM 17 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.010176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12540.1 SECONDS ( 209.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 19062.8 SECONDS ( 317.7 MIN) CPU UTILIZATION: STEP = 88.10%, TOTAL = 65.78% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98591E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6325 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 9 Y, SHELL 48, AO 155 0.5628 - H 13 Y, SHELL 66, AO 196 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - H 7 X, SHELL 40, AO 142 0.5542 - C 6 XY, SHELL 36, AO 136 0.5539 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5186 - C 5 XY, SHELL 30, AO 113 0.5184 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 2 Y, SHELL 8, AO 27 0.4121 - C 4 Y, SHELL 20, AO 73 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 10 Z, SHELL 52, AO 162 0.3056 - H 14 Z, SHELL 70, AO 203 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2967 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 8 X, SHELL 44, AO 148 0.1571 - H 16 X, SHELL 78, AO 213 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 1 XX, SHELL 6, AO 18 0.1033 - C 5 XX, SHELL 30, AO 110 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8157E-01 - C 5 Z, SHELL 27, AO 101 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7646E-01 - C 1 S, SHELL 3, AO 6 0.7642E-01 - C 5 S, SHELL 27, AO 98 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7216E-01 - C 5 Y, SHELL 27, AO 100 0.7213E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1662E-01 - C 1 X, SHELL 4, AO 11 0.1656E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - C 2 Y, SHELL 10, AO 35 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8248E-02 - H 15 S, SHELL 73, AO 206 0.8243E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5850E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2156E-02 - C 5 S, SHELL 28, AO 102 0.1953E-02 - C 5 X, SHELL 29, AO 107 0.1951E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1602E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1233E-02 - C 1 Y, SHELL 5, AO 16 0.1229E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1084E-02 - C 5 Z, SHELL 29, AO 109 0.1081E-02 - C 1 Z, SHELL 5, AO 17 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9163E-03 - C 4 Z, SHELL 23, AO 86 0.9150E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4324E-04 - C 4 S, SHELL 23, AO 83 0.4319E-04 - C 2 S, SHELL 11, AO 37 0.4308E-04 - C 1 S, SHELL 5, AO 14 0.4300E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350489384 70128 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.19 , TOTAL = 12550.2 SECONDS ( 209.2 MIN) WALL CLOCK TIME: STEP = 10.36 , TOTAL = 19073.2 SECONDS ( 317.9 MIN) CPU UTILIZATION: STEP = 98.37%, TOTAL = 65.80% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305075312 -273.305075312 0.008979701 0.000106647 0.000000000 1.000000000 2 1 0 -273.305076483 -0.000001172 0.001876668 0.000031220 0.000000000 1.000000000 3 2 0 -273.305076590 -0.000000107 0.000308086 0.000006933 0.000000000 1.000000000 4 3 0 -273.305076593 -0.000000003 0.000153499 0.000001487 0.000000000 1.000000000 5 4 0 -273.305076593 0.000000000 0.000004583 0.000000387 0.000000000 1.000000000 6 5 0 -273.305076593 0.000000000 0.000006105 0.000000134 0.000000000 1.000000000 7 6 0 -273.305076593 0.000000000 0.000001494 0.000000021 0.000000000 1.000000000 8 7 0 -273.305076593 0.000000000 0.000000108 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.04 SECONDS ( 1.88 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050765934 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.13 , TOTAL = 12565.4 SECONDS ( 209.4 MIN) WALL CLOCK TIME: STEP = 16.23 , TOTAL = 19089.4 SECONDS ( 318.2 MIN) CPU UTILIZATION: STEP = 93.22%, TOTAL = 65.82% Smallest alpha-alpha delta epsilon is: 0.48905643 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050765934 E(1)= 0.0 E(2)= -1.0718545784 E(MP2)= -274.3769311718 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.75 , TOTAL = 12594.1 SECONDS ( 209.9 MIN) WALL CLOCK TIME: STEP = 28.33 , TOTAL = 19117.8 SECONDS ( 318.6 MIN) CPU UTILIZATION: STEP = 101.49%, TOTAL = 65.88% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.26 , TOTAL = 12615.4 SECONDS ( 210.3 MIN) WALL CLOCK TIME: STEP = 20.09 , TOTAL = 19137.8 SECONDS ( 319.0 MIN) CPU UTILIZATION: STEP = 105.81%, TOTAL = 65.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12615.5 SECONDS ( 210.3 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 19138.0 SECONDS ( 319.0 MIN) CPU UTILIZATION: STEP = 96.09%, TOTAL = 65.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.51 , TOTAL = 12637.0 SECONDS ( 210.6 MIN) WALL CLOCK TIME: STEP = 21.31 , TOTAL = 19159.3 SECONDS ( 319.3 MIN) CPU UTILIZATION: STEP = 100.93%, TOTAL = 65.96% $VIB IVIB= 2 IATOM= 17 ICOORD= 2 E= -274.3769311718 1.996126145E-04 4.749590533E-05 5.680086167E-05 7.479238940E-05 1.704331574E-05 4.343748081E-05-9.699474838E-05 5.992090996E-06-5.052750515E-05 5.985052054E-05 -3.056540438E-05 7.696482199E-05-3.622589378E-04-8.068736089E-06-1.847433935E-04 1.283888212E-04 4.621295008E-04 2.246887123E-05 5.326803771E-05 6.586783204E-06 5.375362906E-06-1.838111039E-06 1.341253472E-05 6.722528835E-05-5.142120224E-06 -2.989008988E-05-1.906556746E-05-5.869935068E-05 1.281132442E-05-1.247379998E-05 1.082379361E-05-6.339855003E-06 1.299747111E-05 1.709623284E-04-9.566367920E-06 3.838748830E-05 1.172152332E-05 2.884675592E-05-2.349729185E-05-4.975004354E-05 -1.011836459E-05 6.969898148E-08 5.477945346E-05-2.584771217E-05 1.627677370E-05 -1.254604799E-05 7.624710658E-05-1.249849052E-05-1.808381230E-05-5.602498358E-04 5.033248668E-05-6.335891488E-05 6.813539967E-06-5.134258010E-05-3.316767014E-05 3.102444626E-06-8.316653858E-06-3.248427536E-05 1.874542283E-06-1.925511843E-05 -2.987545029E-05-1.709478184E-06-8.616204015E-06 4.793988803E-02-1.268902135E-04 8.826853308E-03 ATOM 17 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.173843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12637.1 SECONDS ( 210.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 19159.3 SECONDS ( 319.3 MIN) CPU UTILIZATION: STEP = 88.55%, TOTAL = 65.96% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98905E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6309 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6165 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5628 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5534 - C 6 XY, SHELL 36, AO 136 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5183 - C 1 XY, SHELL 6, AO 21 0.5183 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4219 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4096 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3655 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3113 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3077 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2637 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2147 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1676 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1324 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1288 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1059 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1025 - C 2 XX, SHELL 12, AO 41 0.1025 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9452E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8154E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7699E-01 - C 6 S, SHELL 33, AO 121 0.7643E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7525E-01 - C 4 S, SHELL 21, AO 75 0.7525E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7214E-01 - C 1 Y, SHELL 3, AO 8 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6925E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6723E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6316E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2319E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2197E-01 - H 17 S, SHELL 80, AO 217 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1658E-01 - C 1 X, SHELL 4, AO 11 0.1658E-01 - C 5 X, SHELL 28, AO 103 0.1501E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1400E-01 - C 6 X, SHELL 34, AO 126 0.1356E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1119E-01 - C 2 Y, SHELL 10, AO 35 0.1119E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9432E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8243E-02 - H 7 S, SHELL 39, AO 141 0.8243E-02 - H 15 S, SHELL 73, AO 206 0.7584E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5849E-02 - H 8 S, SHELL 43, AO 147 0.5849E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2295E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2155E-02 - C 5 S, SHELL 28, AO 102 0.2154E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1764E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1198E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.9909E-03 - C 3 X, SHELL 17, AO 61 0.9156E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8587E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4324E-04 - C 4 S, SHELL 23, AO 83 0.4324E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4305E-04 - C 1 S, SHELL 5, AO 14 0.4102E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350397320 70109 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.33 , TOTAL = 12647.4 SECONDS ( 210.8 MIN) WALL CLOCK TIME: STEP = 10.61 , TOTAL = 19170.0 SECONDS ( 319.5 MIN) CPU UTILIZATION: STEP = 97.32%, TOTAL = 65.98% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305088179 -273.305088179 0.003349145 0.000161604 0.000000000 1.000000000 2 1 0 -273.305089912 -0.000001733 0.000847127 0.000037641 0.000000000 1.000000000 3 2 0 -273.305090072 -0.000000161 0.000248655 0.000013287 0.000000000 1.000000000 4 3 0 -273.305090086 -0.000000013 0.000102889 0.000002647 0.000000000 1.000000000 5 4 0 -273.305090086 -0.000000001 0.000013424 0.000000779 0.000000000 1.000000000 6 5 0 -273.305090087 0.000000000 0.000006025 0.000000288 0.000000000 1.000000000 7 6 0 -273.305090087 0.000000000 0.000001508 0.000000043 0.000000000 1.000000000 8 7 0 -273.305090087 0.000000000 0.000000261 0.000000016 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.74 SECONDS ( 1.84 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050900866 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.82 , TOTAL = 12662.2 SECONDS ( 211.0 MIN) WALL CLOCK TIME: STEP = 16.13 , TOTAL = 19186.1 SECONDS ( 319.8 MIN) CPU UTILIZATION: STEP = 91.86%, TOTAL = 66.00% Smallest alpha-alpha delta epsilon is: 0.48905430 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050900866 E(1)= 0.0 E(2)= -1.0718397531 E(MP2)= -274.3769298396 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.94 , TOTAL = 12692.2 SECONDS ( 211.5 MIN) WALL CLOCK TIME: STEP = 31.04 , TOTAL = 19217.1 SECONDS ( 320.3 MIN) CPU UTILIZATION: STEP = 96.45%, TOTAL = 66.05% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.21 , TOTAL = 12715.4 SECONDS ( 211.9 MIN) WALL CLOCK TIME: STEP = 23.95 , TOTAL = 19241.1 SECONDS ( 320.7 MIN) CPU UTILIZATION: STEP = 96.93%, TOTAL = 66.08% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 12715.5 SECONDS ( 211.9 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 19241.2 SECONDS ( 320.7 MIN) CPU UTILIZATION: STEP = 80.70%, TOTAL = 66.08% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.26 , TOTAL = 12737.8 SECONDS ( 212.3 MIN) WALL CLOCK TIME: STEP = 22.05 , TOTAL = 19263.3 SECONDS ( 321.1 MIN) CPU UTILIZATION: STEP = 100.94%, TOTAL = 66.12% $VIB IVIB= 2 IATOM= 17 ICOORD= 3 E= -274.3769298396 9.417774331E-05 3.295800318E-05 9.787116445E-06 7.445706479E-05 2.444803254E-05 5.524725320E-05-9.768627538E-05 4.511857415E-06-5.441720809E-05 8.203336177E-05 -1.553230836E-05 5.844564816E-05 9.102091177E-05-3.798547520E-05 1.938262272E-05 1.038029913E-03 1.699265169E-06 8.941166156E-04 4.789149565E-05 1.210391948E-05 6.208697025E-06-2.080377019E-06 1.206283069E-06 4.159753116E-05-3.611719639E-06 -2.649036383E-05-1.774918911E-05-5.958145366E-05 1.205319108E-05-1.013397348E-05 1.054689363E-05-4.654055893E-06 1.372377389E-05 1.722166826E-04-8.805133418E-06 3.562220382E-05-2.422122083E-06 2.876097084E-05-2.112110828E-05-5.482693152E-05 -9.862659171E-06-8.494735474E-06 4.937242307E-05-1.277021101E-05 3.050291873E-06 -2.953009405E-06-3.175646695E-06 4.224518469E-05-1.040813270E-03 8.441568939E-07 -8.823470515E-04-2.970815836E-04-1.983617043E-06-1.492791357E-04-3.267956442E-05 3.570178739E-06-9.099930148E-06-3.443650587E-05 3.938902894E-07-1.888799418E-05 -3.157367758E-05-1.290277512E-06-7.896611500E-06 4.918341005E-02-1.716352691E-04 8.566859592E-03 ATOM 18 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.637292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12737.8 SECONDS ( 212.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 19263.3 SECONDS ( 321.1 MIN) CPU UTILIZATION: STEP = 85.94%, TOTAL = 66.12% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98553E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6327 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6191 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5545 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4220 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4098 - C 6 Z, SHELL 32, AO 120 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3654 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3120 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3063 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3005 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2655 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2158 - C 6 XZ, SHELL 36, AO 137 0.2118 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1696 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1297 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9459E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7725E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6995E-01 - C 6 Z, SHELL 33, AO 124 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6396E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2347E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2220E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2154E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1658E-01 - C 1 X, SHELL 4, AO 11 0.1658E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1404E-01 - C 6 X, SHELL 34, AO 126 0.1369E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1308E-01 - C 1 Y, SHELL 4, AO 12 0.1308E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9692E-02 - C 3 X, SHELL 16, AO 57 0.9438E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8351E-02 - H 18 S, SHELL 85, AO 224 0.8244E-02 - H 7 S, SHELL 39, AO 141 0.8244E-02 - H 15 S, SHELL 73, AO 206 0.7610E-02 - H 17 S, SHELL 81, AO 218 0.6772E-02 - H 13 S, SHELL 65, AO 194 0.6772E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5210E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1229E-02 - C 1 Y, SHELL 5, AO 16 0.1229E-02 - C 5 Y, SHELL 29, AO 108 0.1194E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 4 Z, SHELL 23, AO 86 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1336E-03 - C 12 S, SHELL 61, AO 182 0.4323E-04 - C 4 S, SHELL 23, AO 83 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4303E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4087E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350363190 70102 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.25 , TOTAL = 12748.0 SECONDS ( 212.5 MIN) WALL CLOCK TIME: STEP = 10.82 , TOTAL = 19274.1 SECONDS ( 321.2 MIN) CPU UTILIZATION: STEP = 94.68%, TOTAL = 66.14% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305024311 -273.305024311 0.002871346 0.000213457 0.000000000 1.000000000 2 1 0 -273.305027043 -0.000002732 0.000785076 0.000039470 0.000000000 1.000000000 3 2 0 -273.305027299 -0.000000256 0.000190228 0.000018349 0.000000000 1.000000000 4 3 0 -273.305027319 -0.000000021 0.000138918 0.000003467 0.000000000 1.000000000 5 4 0 -273.305027321 -0.000000001 0.000021908 0.000000771 0.000000000 1.000000000 6 5 0 -273.305027321 0.000000000 0.000003659 0.000000259 0.000000000 1.000000000 7 6 0 -273.305027321 0.000000000 0.000003063 0.000000069 0.000000000 1.000000000 8 7 0 -273.305027321 0.000000000 0.000000435 0.000000030 0.000000000 1.000000000 9 8 0 -273.305027321 0.000000000 0.000000138 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.77 SECONDS ( 1.86 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050273207 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.88 , TOTAL = 12764.9 SECONDS ( 212.7 MIN) WALL CLOCK TIME: STEP = 18.69 , TOTAL = 19292.8 SECONDS ( 321.5 MIN) CPU UTILIZATION: STEP = 90.29%, TOTAL = 66.16% Smallest alpha-alpha delta epsilon is: 0.48908076 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050273207 E(1)= 0.0 E(2)= -1.0718974346 E(MP2)= -274.3769247553 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.98 , TOTAL = 12793.9 SECONDS ( 213.2 MIN) WALL CLOCK TIME: STEP = 28.29 , TOTAL = 19321.1 SECONDS ( 322.0 MIN) CPU UTILIZATION: STEP = 102.44%, TOTAL = 66.22% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.28 , TOTAL = 12816.2 SECONDS ( 213.6 MIN) WALL CLOCK TIME: STEP = 21.35 , TOTAL = 19342.5 SECONDS ( 322.4 MIN) CPU UTILIZATION: STEP = 104.34%, TOTAL = 66.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 12816.3 SECONDS ( 213.6 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 19342.6 SECONDS ( 322.4 MIN) CPU UTILIZATION: STEP = 104.96%, TOTAL = 66.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.59 , TOTAL = 12837.9 SECONDS ( 214.0 MIN) WALL CLOCK TIME: STEP = 21.25 , TOTAL = 19363.9 SECONDS ( 322.7 MIN) CPU UTILIZATION: STEP = 101.62%, TOTAL = 66.30% $VIB IVIB= 2 IATOM= 18 ICOORD= 1 E= -274.3769247553 -1.135777021E-04 3.431230985E-05-1.037889652E-05 6.192793185E-05 2.970981733E-05 5.890436268E-05-9.855737768E-05 2.538407103E-06-5.285782124E-05 6.417849473E-05 -2.108605235E-05 6.822283196E-05-1.141542006E-04-4.102822098E-05-2.465371805E-06 1.762970926E-03 5.629969220E-06-1.265649216E-03 5.542708262E-05 1.055652121E-05 9.620429915E-06-1.234677055E-05-3.691004276E-05 2.623891181E-05-2.524287557E-06 -2.744623295E-05-1.645888894E-05-5.968470202E-05 1.393743155E-05-7.570990166E-06 1.127025523E-05-4.760202229E-06 1.325715502E-05 1.709671202E-04-8.304234842E-06 3.710677044E-05-1.234197427E-06 2.980491079E-05-1.971634678E-05-5.497113471E-05 -1.203399189E-05-6.012469409E-06 5.686178740E-05-1.118344208E-05 6.485427770E-06 -1.318242085E-05 3.489292359E-05 2.702237453E-05 1.669478280E-04 8.251394303E-07 -1.839174331E-04-1.784879523E-03-2.080730202E-06 1.354780609E-03-3.214483626E-05 3.695882610E-06-9.226986898E-06-3.219851656E-05 3.999686835E-07-1.941091667E-05 -3.109575771E-05-1.470130664E-06-7.973534572E-06 4.868524321E-02-1.707202054E-04 5.227263735E-03 ATOM 18 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.010231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12838.0 SECONDS ( 214.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 19363.9 SECONDS ( 322.7 MIN) CPU UTILIZATION: STEP = 88.49%, TOTAL = 66.30% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98593E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6163 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5542 - H 7 X, SHELL 40, AO 142 0.5542 - C 6 XY, SHELL 36, AO 136 0.5540 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 5 XY, SHELL 30, AO 113 0.5185 - C 1 XY, SHELL 6, AO 21 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 2 Z, SHELL 8, AO 28 0.4112 - C 4 Z, SHELL 20, AO 74 0.4110 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3187 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2423 - C 5 YZ, SHELL 30, AO 115 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 8 S, SHELL 42, AO 146 0.2199E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2154E-01 - H 13 S, SHELL 64, AO 193 0.2152E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1662E-01 - C 1 X, SHELL 4, AO 11 0.1656E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8332E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6769E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.6611E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.1954E-02 - C 1 X, SHELL 5, AO 15 0.1951E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1232E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9159E-03 - C 2 Z, SHELL 11, AO 40 0.9154E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350471293 70124 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.11 , TOTAL = 12848.1 SECONDS ( 214.1 MIN) WALL CLOCK TIME: STEP = 10.27 , TOTAL = 19374.2 SECONDS ( 322.9 MIN) CPU UTILIZATION: STEP = 98.45%, TOTAL = 66.32% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305075408 -273.305075408 0.002547630 0.000093388 0.000000000 1.000000000 2 1 0 -273.305076578 -0.000001170 0.000591123 0.000033666 0.000000000 1.000000000 3 2 0 -273.305076688 -0.000000110 0.000123719 0.000006911 0.000000000 1.000000000 4 3 0 -273.305076691 -0.000000003 0.000060766 0.000001875 0.000000000 1.000000000 5 4 0 -273.305076691 0.000000000 0.000003228 0.000000413 0.000000000 1.000000000 6 5 0 -273.305076691 0.000000000 0.000004515 0.000000214 0.000000000 1.000000000 7 6 0 -273.305076691 0.000000000 0.000000965 0.000000047 0.000000000 1.000000000 8 7 0 -273.305076691 0.000000000 0.000000148 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.40 SECONDS ( 1.92 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050766914 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.52 , TOTAL = 12863.6 SECONDS ( 214.4 MIN) WALL CLOCK TIME: STEP = 16.36 , TOTAL = 19390.5 SECONDS ( 323.2 MIN) CPU UTILIZATION: STEP = 94.90%, TOTAL = 66.34% Smallest alpha-alpha delta epsilon is: 0.48903992 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050766914 E(1)= 0.0 E(2)= -1.0718545849 E(MP2)= -274.3769312763 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.83 , TOTAL = 12892.4 SECONDS ( 214.9 MIN) WALL CLOCK TIME: STEP = 29.59 , TOTAL = 19420.1 SECONDS ( 323.7 MIN) CPU UTILIZATION: STEP = 97.44%, TOTAL = 66.39% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.71 , TOTAL = 12915.1 SECONDS ( 215.3 MIN) WALL CLOCK TIME: STEP = 20.85 , TOTAL = 19441.0 SECONDS ( 324.0 MIN) CPU UTILIZATION: STEP = 108.91%, TOTAL = 66.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12915.3 SECONDS ( 215.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 19441.1 SECONDS ( 324.0 MIN) CPU UTILIZATION: STEP = 97.31%, TOTAL = 66.43% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.67 , TOTAL = 12936.9 SECONDS ( 215.6 MIN) WALL CLOCK TIME: STEP = 21.44 , TOTAL = 19462.6 SECONDS ( 324.4 MIN) CPU UTILIZATION: STEP = 101.04%, TOTAL = 66.47% $VIB IVIB= 2 IATOM= 18 ICOORD= 2 E= -274.3769312763 -2.811208429E-04 1.977164081E-05 1.541335641E-04 8.691482490E-05 8.122795782E-05 8.168039214E-05-9.715814905E-05 1.090206310E-05-4.996680088E-05 4.822737760E-05 3.346445839E-05 3.477373056E-05 1.173760423E-04-3.120830519E-05-2.795457171E-04 1.378622029E-04 4.704769074E-04 2.134467360E-05 4.804127187E-05 7.534438378E-06 4.776785298E-06-4.338862197E-06-4.253242085E-05 2.077858306E-05 4.602422462E-06 -2.735245746E-05-2.304088595E-05-6.714526479E-05 1.231236057E-05 1.085063596E-05 1.079447130E-05-7.196911894E-06 1.306278229E-05 1.706724340E-04-1.043816994E-05 3.838180660E-05 2.053663201E-06 3.136791026E-05-1.950075339E-05-4.128873938E-05 -1.056372121E-05-2.315593465E-05 5.991580506E-05-2.472531481E-05 1.696122394E-05 -1.014293542E-05 2.007809324E-05 3.362255057E-05-2.281772431E-05 9.990179139E-06 4.852516316E-05-6.694609748E-05-5.454029273E-04-4.748123405E-05-3.117756599E-05 3.139924187E-06-8.202993244E-06-3.247059874E-05 8.297627652E-07-1.926944933E-05 -3.185373588E-05-1.675467091E-06-8.728121754E-06 4.795973950E-02-5.400078811E-04 8.818145408E-03 ATOM 18 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.935341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 12937.0 SECONDS ( 215.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 19462.6 SECONDS ( 324.4 MIN) CPU UTILIZATION: STEP = 129.66%, TOTAL = 66.47% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98466E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6327 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6134 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5546 - C 12 XY, SHELL 62, AO 189 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5530 - C 6 XY, SHELL 36, AO 136 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5184 - C 1 XY, SHELL 6, AO 21 0.5184 - C 5 XY, SHELL 30, AO 113 0.4707 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4219 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4095 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3651 - H 17 Z, SHELL 82, AO 221 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3104 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3003 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2893 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2590 - H 18 X, SHELL 86, AO 225 0.2438 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2124 - C 6 XZ, SHELL 36, AO 137 0.2060 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1286 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1063 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9450E-01 - C 6 Y, SHELL 33, AO 123 0.9028E-01 - C 12 S, SHELL 59, AO 174 0.8155E-01 - C 1 Z, SHELL 3, AO 9 0.8155E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7696E-01 - C 6 S, SHELL 33, AO 121 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7214E-01 - C 1 Y, SHELL 3, AO 8 0.7214E-01 - C 5 Y, SHELL 27, AO 100 0.7015E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6866E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6723E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6317E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3090E-01 - C 12 Y, SHELL 60, AO 180 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2283E-01 - H 18 S, SHELL 84, AO 223 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2219E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1658E-01 - C 1 X, SHELL 4, AO 11 0.1658E-01 - C 5 X, SHELL 28, AO 103 0.1501E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1401E-01 - C 6 X, SHELL 34, AO 126 0.1364E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1308E-01 - C 1 Y, SHELL 4, AO 12 0.1308E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.9687E-02 - C 3 X, SHELL 16, AO 57 0.9436E-02 - C 3 Z, SHELL 16, AO 59 0.8642E-02 - H 20 S, SHELL 93, AO 236 0.8257E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7615E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5229E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2297E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1230E-02 - C 5 Y, SHELL 29, AO 108 0.1194E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9914E-03 - C 3 X, SHELL 17, AO 61 0.9156E-03 - C 4 Z, SHELL 23, AO 86 0.9155E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6923E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 4 S, SHELL 23, AO 83 0.4320E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4091E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350399675 70109 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.12 , TOTAL = 12947.1 SECONDS ( 215.8 MIN) WALL CLOCK TIME: STEP = 10.39 , TOTAL = 19473.0 SECONDS ( 324.5 MIN) CPU UTILIZATION: STEP = 97.49%, TOTAL = 66.49% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305110021 -273.305110021 0.002435169 0.000270859 0.000000000 1.000000000 2 1 0 -273.305113349 -0.000003328 0.000844198 0.000047017 0.000000000 1.000000000 3 2 0 -273.305113659 -0.000000311 0.000181953 0.000025959 0.000000000 1.000000000 4 3 0 -273.305113688 -0.000000029 0.000128953 0.000003871 0.000000000 1.000000000 5 4 0 -273.305113690 -0.000000002 0.000016725 0.000000956 0.000000000 1.000000000 6 5 0 -273.305113690 0.000000000 0.000004077 0.000000361 0.000000000 1.000000000 7 6 0 -273.305113690 0.000000000 0.000001718 0.000000059 0.000000000 1.000000000 8 7 0 -273.305113690 0.000000000 0.000000209 0.000000027 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.22 SECONDS ( 2.03 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051136901 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.30 , TOTAL = 12963.4 SECONDS ( 216.1 MIN) WALL CLOCK TIME: STEP = 17.39 , TOTAL = 19490.4 SECONDS ( 324.8 MIN) CPU UTILIZATION: STEP = 93.74%, TOTAL = 66.51% Smallest alpha-alpha delta epsilon is: 0.48902330 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051136901 E(1)= 0.0 E(2)= -1.0718089617 E(MP2)= -274.3769226518 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.31 , TOTAL = 12992.7 SECONDS ( 216.5 MIN) WALL CLOCK TIME: STEP = 28.82 , TOTAL = 19519.2 SECONDS ( 325.3 MIN) CPU UTILIZATION: STEP = 101.72%, TOTAL = 66.56% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.68 , TOTAL = 13016.4 SECONDS ( 216.9 MIN) WALL CLOCK TIME: STEP = 21.48 , TOTAL = 19540.7 SECONDS ( 325.7 MIN) CPU UTILIZATION: STEP = 110.23%, TOTAL = 66.61% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 13016.6 SECONDS ( 216.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 19540.8 SECONDS ( 325.7 MIN) CPU UTILIZATION: STEP = 97.65%, TOTAL = 66.61% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.68 , TOTAL = 13038.2 SECONDS ( 217.3 MIN) WALL CLOCK TIME: STEP = 21.56 , TOTAL = 19562.4 SECONDS ( 326.0 MIN) CPU UTILIZATION: STEP = 100.59%, TOTAL = 66.65% $VIB IVIB= 2 IATOM= 18 ICOORD= 3 E= -274.3769226518 -2.048607702E-04 1.559527359E-05 6.761306116E-05 8.549690947E-05 6.511187580E-05 6.520488666E-05-9.528294862E-05 6.352205622E-06-5.742803239E-05 8.716495189E-05 -5.927119128E-05 6.977137532E-05-2.029782251E-04-2.465067659E-05 7.677794854E-05 -1.189415768E-03 7.054276573E-06 2.018259882E-03 5.418510380E-05 1.498066885E-05 5.015607037E-06-3.899214350E-06-3.891967356E-05 2.539954271E-05 1.572781490E-06 -2.832076448E-05-2.060271231E-05-6.515412367E-05 1.111310203E-05 1.998791757E-06 1.101910167E-05-4.731858095E-06 1.362783577E-05 1.696049146E-04-8.672752359E-06 3.888211528E-05 2.882847690E-06 3.061753441E-05-2.387539066E-05-6.038331760E-05 -9.033485067E-06 3.683928701E-06 5.566416024E-05-1.558701835E-05 1.855328409E-06 -4.679098030E-06 3.690991088E-05 2.596708644E-05 7.157415949E-05 8.168391228E-07 -4.993030927E-05 1.382107919E-03-1.988966779E-06-2.225764301E-03-3.186291850E-05 3.266908492E-06-9.173850800E-06-3.201162837E-05 3.527961120E-07-1.938287848E-05 -3.074483653E-05-9.950041288E-07-7.899914632E-06 4.550999024E-02-1.712565163E-04 1.201306146E-02 ATOM 19 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.704704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 13038.3 SECONDS ( 217.3 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 19562.4 SECONDS ( 326.0 MIN) CPU UTILIZATION: STEP = 89.39%, TOTAL = 66.65% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98780E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6272 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5768 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5558 - H 10 X, SHELL 52, AO 160 0.5558 - H 14 X, SHELL 70, AO 201 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5535 - C 12 XY, SHELL 62, AO 189 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 9 Z, SHELL 48, AO 156 0.4473 - H 13 Z, SHELL 66, AO 197 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4105 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3189 - H 19 S, SHELL 87, AO 228 0.3188 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 10 S, SHELL 49, AO 157 0.3092 - H 14 S, SHELL 67, AO 198 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2911 - H 20 Z, SHELL 94, AO 239 0.2895 - H 19 Z, SHELL 90, AO 233 0.2892 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2415 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2015 - C 12 YZ, SHELL 62, AO 191 0.2008 - H 19 Y, SHELL 90, AO 232 0.2006 - H 21 Y, SHELL 98, AO 244 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9031E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7703E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7010E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6531E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6170E-01 - C 12 Y, SHELL 59, AO 176 0.3080E-01 - C 12 Y, SHELL 60, AO 180 0.2820E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2672E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2149E-01 - C 12 Y, SHELL 61, AO 184 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2126E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1498E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1037E-01 - H 19 S, SHELL 89, AO 230 0.1034E-01 - H 21 S, SHELL 97, AO 242 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9437E-02 - C 3 Z, SHELL 16, AO 59 0.8648E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5885E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1953E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1238E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9910E-03 - C 3 X, SHELL 17, AO 61 0.9167E-03 - C 4 Z, SHELL 23, AO 86 0.9159E-03 - C 2 Z, SHELL 11, AO 40 0.8587E-03 - C 6 Y, SHELL 35, AO 131 0.6927E-03 - C 3 Z, SHELL 17, AO 63 0.5964E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4324E-04 - C 4 S, SHELL 23, AO 83 0.4322E-04 - C 2 S, SHELL 11, AO 37 0.4306E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3114E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350362846 70102 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.00 , TOTAL = 13048.3 SECONDS ( 217.5 MIN) WALL CLOCK TIME: STEP = 10.17 , TOTAL = 19572.6 SECONDS ( 326.2 MIN) CPU UTILIZATION: STEP = 98.36%, TOTAL = 66.67% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305077990 -273.305077990 0.001221139 0.000096657 0.000000000 1.000000000 2 1 0 -273.305079183 -0.000001194 0.000232777 0.000029050 0.000000000 1.000000000 3 2 0 -273.305079297 -0.000000113 0.000091129 0.000004495 0.000000000 1.000000000 4 3 0 -273.305079300 -0.000000004 0.000038257 0.000002128 0.000000000 1.000000000 5 4 0 -273.305079301 0.000000000 0.000006559 0.000000297 0.000000000 1.000000000 6 5 0 -273.305079301 0.000000000 0.000002736 0.000000085 0.000000000 1.000000000 7 6 0 -273.305079301 0.000000000 0.000000316 0.000000028 0.000000000 1.000000000 8 7 0 -273.305079301 0.000000000 0.000000184 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.07 SECONDS ( 1.88 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050793005 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.16 , TOTAL = 13063.4 SECONDS ( 217.7 MIN) WALL CLOCK TIME: STEP = 15.73 , TOTAL = 19588.3 SECONDS ( 326.5 MIN) CPU UTILIZATION: STEP = 96.39%, TOTAL = 66.69% Smallest alpha-alpha delta epsilon is: 0.48907020 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050793005 E(1)= 0.0 E(2)= -1.0718517990 E(MP2)= -274.3769310996 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.91 , TOTAL = 13092.3 SECONDS ( 218.2 MIN) WALL CLOCK TIME: STEP = 28.61 , TOTAL = 19616.9 SECONDS ( 326.9 MIN) CPU UTILIZATION: STEP = 101.05%, TOTAL = 66.74% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.07 , TOTAL = 13114.4 SECONDS ( 218.6 MIN) WALL CLOCK TIME: STEP = 20.00 , TOTAL = 19636.9 SECONDS ( 327.3 MIN) CPU UTILIZATION: STEP = 110.37%, TOTAL = 66.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 13114.6 SECONDS ( 218.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 19637.1 SECONDS ( 327.3 MIN) CPU UTILIZATION: STEP = 97.93%, TOTAL = 66.78% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.95 , TOTAL = 13136.5 SECONDS ( 218.9 MIN) WALL CLOCK TIME: STEP = 21.67 , TOTAL = 19658.7 SECONDS ( 327.6 MIN) CPU UTILIZATION: STEP = 101.29%, TOTAL = 66.82% $VIB IVIB= 2 IATOM= 19 ICOORD= 1 E= -274.3769310996 -7.281559317E-05 2.334859808E-05-7.253720385E-05 1.226259918E-04 3.996811914E-05 8.099665344E-05-7.977070521E-05-2.429309272E-04 1.355601442E-04 5.708228737E-05 -3.646146406E-05 5.411784275E-05-8.129420947E-05-3.027180695E-05-5.911719268E-05 1.338852094E-04 9.750909363E-06 2.607915699E-05 4.995676630E-05 1.582556056E-05 1.251059362E-05-1.208505545E-05-3.277683001E-05 2.718172821E-05 5.608453001E-06 -4.270451040E-05-5.782185615E-06-5.626398372E-05 1.558043402E-05-9.251310858E-06 8.566700812E-07-7.444526240E-06 4.834927745E-06 6.378236475E-04-1.005157657E-04 9.574303464E-05 3.129683276E-06 2.992288180E-05-2.787065394E-05-5.337566268E-05 -2.959669694E-06-5.699942174E-06 5.390523499E-05-1.647336023E-05 9.347068237E-06 -7.459786075E-06 3.067374627E-05 2.713043297E-05-2.313877734E-05-3.646439840E-07 4.796545938E-05-6.336577236E-05-1.165148969E-06-5.114373711E-05-5.498750732E-04 1.156568252E-04-1.096651520E-04-4.724461693E-05 2.259303629E-04-1.636107021E-04 -1.818470866E-05 7.411216642E-06-1.678896095E-05 4.690985131E-02-2.471746165E-05 9.088057791E-03 ATOM 19 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.665772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 13136.5 SECONDS ( 218.9 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 19658.8 SECONDS ( 327.6 MIN) CPU UTILIZATION: STEP = 131.23%, TOTAL = 66.82% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98443E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6279 - H 21 X, SHELL 98, AO 243 0.6244 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5663 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5534 - C 12 XY, SHELL 62, AO 189 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4180 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4105 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3188 - H 21 S, SHELL 95, AO 240 0.3177 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2911 - H 20 Z, SHELL 94, AO 239 0.2892 - H 21 Z, SHELL 98, AO 245 0.2844 - H 19 Z, SHELL 90, AO 233 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2416 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2004 - H 21 Y, SHELL 98, AO 244 0.1997 - C 12 YZ, SHELL 62, AO 191 0.1978 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1458 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1164 - C 12 XX, SHELL 62, AO 186 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 12 YY, SHELL 62, AO 187 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9009E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7869E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7011E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6471E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6110E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2817E-01 - H 21 S, SHELL 96, AO 241 0.2773E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2156E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2132E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1033E-01 - H 21 S, SHELL 97, AO 242 0.1026E-01 - H 19 S, SHELL 89, AO 230 0.9693E-02 - C 3 X, SHELL 16, AO 57 0.9426E-02 - C 3 Z, SHELL 16, AO 59 0.8656E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4865E-02 - C 12 Z, SHELL 61, AO 185 0.3678E-02 - C 12 S, SHELL 60, AO 178 0.2855E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6918E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1337E-03 - C 12 S, SHELL 61, AO 182 0.4321E-04 - C 2 S, SHELL 11, AO 37 0.4319E-04 - C 4 S, SHELL 23, AO 83 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3108E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350384038 70106 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.37 , TOTAL = 13146.9 SECONDS ( 219.1 MIN) WALL CLOCK TIME: STEP = 10.58 , TOTAL = 19669.4 SECONDS ( 327.8 MIN) CPU UTILIZATION: STEP = 98.01%, TOTAL = 66.84% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305115467 -273.305115467 0.000970509 0.000343611 0.000000000 1.000000000 2 1 0 -273.305119037 -0.000003570 0.000260704 0.000063472 0.000000000 1.000000000 3 2 0 -273.305119358 -0.000000321 0.000091298 0.000030749 0.000000000 1.000000000 4 3 0 -273.305119384 -0.000000026 0.000049424 0.000004395 0.000000000 1.000000000 5 4 0 -273.305119385 -0.000000002 0.000007819 0.000001079 0.000000000 1.000000000 6 5 0 -273.305119385 0.000000000 0.000003168 0.000000212 0.000000000 1.000000000 7 6 0 -273.305119385 0.000000000 0.000001143 0.000000045 0.000000000 1.000000000 8 7 0 -273.305119385 0.000000000 0.000000184 0.000000016 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.44 SECONDS ( 1.93 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3051193852 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.55 , TOTAL = 13162.5 SECONDS ( 219.4 MIN) WALL CLOCK TIME: STEP = 15.96 , TOTAL = 19685.3 SECONDS ( 328.1 MIN) CPU UTILIZATION: STEP = 97.46%, TOTAL = 66.86% Smallest alpha-alpha delta epsilon is: 0.48903721 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051193852 E(1)= 0.0 E(2)= -1.0718024527 E(MP2)= -274.3769218380 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.16 , TOTAL = 13191.6 SECONDS ( 219.9 MIN) WALL CLOCK TIME: STEP = 28.70 , TOTAL = 19714.0 SECONDS ( 328.6 MIN) CPU UTILIZATION: STEP = 101.58%, TOTAL = 66.91% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.12 , TOTAL = 13212.8 SECONDS ( 220.2 MIN) WALL CLOCK TIME: STEP = 20.26 , TOTAL = 19734.3 SECONDS ( 328.9 MIN) CPU UTILIZATION: STEP = 104.25%, TOTAL = 66.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 13212.9 SECONDS ( 220.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 19734.4 SECONDS ( 328.9 MIN) CPU UTILIZATION: STEP = 97.62%, TOTAL = 66.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.75 , TOTAL = 13234.6 SECONDS ( 220.6 MIN) WALL CLOCK TIME: STEP = 22.09 , TOTAL = 19756.5 SECONDS ( 329.3 MIN) CPU UTILIZATION: STEP = 98.43%, TOTAL = 66.99% $VIB IVIB= 2 IATOM= 19 ICOORD= 2 E= -274.3769218380 -8.174733238E-05 1.962555760E-05-7.120037954E-05 5.874953290E-05 2.044489248E-05 6.130374442E-05-8.629598435E-05 1.213083652E-05-3.210634055E-05 7.145493407E-05 -2.882096776E-05 6.753999568E-05-8.145806088E-05-3.125099289E-05-6.003192703E-05 1.333824815E-04 8.140852325E-06 2.677960162E-05 5.356158036E-05 1.608465286E-05 1.238999001E-05-7.204923989E-06-3.201488225E-05 2.781923458E-05 2.901551425E-06 -2.915968033E-05-2.383202904E-05-5.534198525E-05 7.212509119E-06-6.127610560E-06 5.838213550E-06-4.661481447E-06 1.384670049E-05 7.389395732E-05 2.267659255E-03 -1.253113640E-03 3.437053674E-06 2.852689839E-05-2.242162583E-05-5.148622669E-05 -1.352542313E-05-7.142052775E-06 5.451291994E-05-1.655813277E-05 9.099686311E-06 -8.380131503E-06 3.092168198E-05 2.631845550E-05-2.270152289E-05 3.189025044E-07 4.848665723E-05-6.309359186E-05-2.437264650E-06-5.164292977E-05 7.790196063E-05 -2.444959670E-03 1.410638601E-03-3.816824527E-05-5.363908360E-06-2.636376047E-07 -3.975618076E-05 1.976863654E-04-1.763404933E-04 4.710493563E-02 1.957746585E-03 5.463538526E-03 ATOM 19 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.853264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 13234.7 SECONDS ( 220.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 19756.6 SECONDS ( 329.3 MIN) CPU UTILIZATION: STEP = 86.62%, TOTAL = 66.99% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98583E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6307 - H 19 X, SHELL 90, AO 231 0.6279 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5780 - H 20 Y, SHELL 94, AO 238 0.5665 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5561 - C 12 XY, SHELL 62, AO 189 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4240 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4180 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4107 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3195 - H 19 S, SHELL 87, AO 228 0.3188 - H 21 S, SHELL 95, AO 240 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2913 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2908 - H 19 Z, SHELL 90, AO 233 0.2893 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2035 - H 19 Y, SHELL 90, AO 232 0.2023 - C 12 YZ, SHELL 62, AO 191 0.2005 - H 21 Y, SHELL 98, AO 244 0.1971 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1462 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1111 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9043E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7703E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7022E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6230E-01 - C 12 Y, SHELL 59, AO 176 0.3109E-01 - C 12 Y, SHELL 60, AO 180 0.2852E-01 - H 19 S, SHELL 88, AO 229 0.2818E-01 - H 21 S, SHELL 96, AO 241 0.2676E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2135E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1040E-01 - H 19 S, SHELL 89, AO 230 0.1032E-01 - H 21 S, SHELL 97, AO 242 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9423E-02 - C 3 Z, SHELL 16, AO 59 0.8649E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5884E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4864E-02 - C 12 Z, SHELL 61, AO 185 0.3688E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9158E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6918E-03 - C 3 Z, SHELL 17, AO 63 0.5954E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4323E-04 - C 2 S, SHELL 11, AO 37 0.4318E-04 - C 4 S, SHELL 23, AO 83 0.4306E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350343172 70098 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.39 , TOTAL = 13245.1 SECONDS ( 220.8 MIN) WALL CLOCK TIME: STEP = 10.43 , TOTAL = 19767.0 SECONDS ( 329.4 MIN) CPU UTILIZATION: STEP = 99.57%, TOTAL = 67.01% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305040777 -273.305040777 0.000881461 0.000245795 0.000000000 1.000000000 2 1 0 -273.305043200 -0.000002423 0.000310536 0.000037951 0.000000000 1.000000000 3 2 0 -273.305043421 -0.000000220 0.000102436 0.000020876 0.000000000 1.000000000 4 3 0 -273.305043437 -0.000000017 0.000048490 0.000003731 0.000000000 1.000000000 5 4 0 -273.305043439 -0.000000001 0.000010857 0.000000725 0.000000000 1.000000000 6 5 0 -273.305043439 0.000000000 0.000002104 0.000000199 0.000000000 1.000000000 7 6 0 -273.305043439 0.000000000 0.000000951 0.000000045 0.000000000 1.000000000 8 7 0 -273.305043439 0.000000000 0.000000252 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.58 SECONDS ( 1.95 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050434386 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.66 , TOTAL = 13260.7 SECONDS ( 221.0 MIN) WALL CLOCK TIME: STEP = 16.12 , TOTAL = 19783.1 SECONDS ( 329.7 MIN) CPU UTILIZATION: STEP = 97.18%, TOTAL = 67.03% Smallest alpha-alpha delta epsilon is: 0.48903851 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050434386 E(1)= 0.0 E(2)= -1.0718831069 E(MP2)= -274.3769265454 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.88 , TOTAL = 13289.6 SECONDS ( 221.5 MIN) WALL CLOCK TIME: STEP = 29.31 , TOTAL = 19812.4 SECONDS ( 330.2 MIN) CPU UTILIZATION: STEP = 98.51%, TOTAL = 67.08% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.45 , TOTAL = 13311.1 SECONDS ( 221.9 MIN) WALL CLOCK TIME: STEP = 21.05 , TOTAL = 19833.5 SECONDS ( 330.6 MIN) CPU UTILIZATION: STEP = 101.89%, TOTAL = 67.11% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 13311.2 SECONDS ( 221.9 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 19833.6 SECONDS ( 330.6 MIN) CPU UTILIZATION: STEP = 107.19%, TOTAL = 67.11% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.57 , TOTAL = 13332.8 SECONDS ( 222.2 MIN) WALL CLOCK TIME: STEP = 21.59 , TOTAL = 19855.2 SECONDS ( 330.9 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 67.15% $VIB IVIB= 2 IATOM= 19 ICOORD= 3 E= -274.3769265454 -8.134805133E-05 2.201079320E-05-7.524356709E-05 1.014635600E-04 3.811428025E-05 6.406682655E-05-1.010988216E-04-1.283557760E-04 5.984078061E-05 6.321742356E-05 -3.761214065E-05 5.695132834E-05-8.413039200E-05-2.735512258E-05-5.673356412E-05 1.341893647E-04 7.290122627E-06 2.587101581E-05 5.450521616E-05 1.628512527E-05 1.345693790E-05-4.815523413E-06-3.110911172E-05 2.636110229E-05 3.934899207E-06 -3.854396143E-05-1.392296004E-05-5.740433880E-05 1.100775161E-05-8.243853047E-06 8.735658732E-06-8.869914549E-07 6.198756395E-06 2.274237900E-04-1.262668806E-03 1.411248275E-03 2.568964734E-06 3.262197154E-05-2.681029207E-05-4.951305645E-05 -1.481996851E-06-4.802390327E-06 5.512756191E-05-1.596423676E-05 9.802483110E-06 -7.722871560E-06 2.933054925E-05 2.853782362E-05-2.269415087E-05 1.512919905E-06 4.862016818E-05-6.339670406E-05-1.173035440E-06-5.141444724E-05-1.285885065E-04 1.386045798E-03-1.482757394E-03-1.055061918E-05-1.650819777E-04 9.611896796E-05 -3.990340436E-05 1.660138464E-04-1.271459968E-04 4.889838928E-02-2.320451215E-03 9.473700554E-03 ATOM 20 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.240319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 13332.8 SECONDS ( 222.2 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 19855.3 SECONDS ( 330.9 MIN) CPU UTILIZATION: STEP = 103.54%, TOTAL = 67.15% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98566E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5802 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5579 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5557 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4185 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4113 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3188 - H 19 S, SHELL 87, AO 228 0.3188 - H 21 S, SHELL 95, AO 240 0.3139 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2964 - H 20 Z, SHELL 94, AO 239 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2894 - H 19 Z, SHELL 90, AO 233 0.2893 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2441 - C 12 XZ, SHELL 62, AO 190 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2013 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 21 Y, SHELL 98, AO 244 0.2006 - H 19 Y, SHELL 90, AO 232 0.1997 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1467 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1168 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 3 XX, SHELL 18, AO 64 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9048E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7705E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7090E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6580E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6168E-01 - C 12 Y, SHELL 59, AO 176 0.3088E-01 - C 12 Y, SHELL 60, AO 180 0.2819E-01 - H 19 S, SHELL 88, AO 229 0.2819E-01 - H 21 S, SHELL 96, AO 241 0.2717E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2266E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2142E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1362E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1032E-01 - H 19 S, SHELL 89, AO 230 0.1032E-01 - H 21 S, SHELL 97, AO 242 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9432E-02 - C 3 Z, SHELL 16, AO 59 0.8718E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5884E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4856E-02 - C 12 Z, SHELL 61, AO 185 0.3690E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6921E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4320E-04 - C 4 S, SHELL 23, AO 83 0.4320E-04 - C 2 S, SHELL 11, AO 37 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3112E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350344908 70099 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.23 , TOTAL = 13343.1 SECONDS ( 222.4 MIN) WALL CLOCK TIME: STEP = 10.44 , TOTAL = 19865.7 SECONDS ( 331.1 MIN) CPU UTILIZATION: STEP = 98.06%, TOTAL = 67.17% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305018072 -273.305018072 0.000562681 0.000396872 0.000000000 1.000000000 2 1 0 -273.305021545 -0.000003473 0.000260596 0.000056103 0.000000000 1.000000000 3 2 0 -273.305021853 -0.000000307 0.000087437 0.000035688 0.000000000 1.000000000 4 3 0 -273.305021880 -0.000000028 0.000071331 0.000005139 0.000000000 1.000000000 5 4 0 -273.305021882 -0.000000002 0.000015073 0.000001569 0.000000000 1.000000000 6 5 0 -273.305021882 0.000000000 0.000002242 0.000000356 0.000000000 1.000000000 7 6 0 -273.305021882 0.000000000 0.000001287 0.000000079 0.000000000 1.000000000 8 7 0 -273.305021882 0.000000000 0.000000521 0.000000035 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.80 SECONDS ( 1.98 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.11 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050218823 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.93 , TOTAL = 13359.0 SECONDS ( 222.6 MIN) WALL CLOCK TIME: STEP = 16.84 , TOTAL = 19882.5 SECONDS ( 331.4 MIN) CPU UTILIZATION: STEP = 94.59%, TOTAL = 67.19% Smallest alpha-alpha delta epsilon is: 0.48906384 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050218823 E(1)= 0.0 E(2)= -1.0718999738 E(MP2)= -274.3769218561 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.61 , TOTAL = 13387.6 SECONDS ( 223.1 MIN) WALL CLOCK TIME: STEP = 28.67 , TOTAL = 19911.2 SECONDS ( 331.9 MIN) CPU UTILIZATION: STEP = 99.80%, TOTAL = 67.24% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.37 , TOTAL = 13409.0 SECONDS ( 223.5 MIN) WALL CLOCK TIME: STEP = 19.99 , TOTAL = 19931.2 SECONDS ( 332.2 MIN) CPU UTILIZATION: STEP = 106.93%, TOTAL = 67.28% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 13409.1 SECONDS ( 223.5 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 19931.3 SECONDS ( 332.2 MIN) CPU UTILIZATION: STEP = 80.34%, TOTAL = 67.28% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.48 , TOTAL = 13430.6 SECONDS ( 223.8 MIN) WALL CLOCK TIME: STEP = 21.65 , TOTAL = 19953.0 SECONDS ( 332.5 MIN) CPU UTILIZATION: STEP = 99.23%, TOTAL = 67.31% $VIB IVIB= 2 IATOM= 20 ICOORD= 1 E= -274.3769218561 -7.368783515E-05 2.425728590E-05-6.875778071E-05 5.840650867E-05 3.844652372E-05 5.199894477E-05 1.288894194E-04 2.370294622E-06-2.459416871E-04 6.634820648E-05 -2.917037311E-05 5.334891602E-05-7.590015592E-05-3.287018567E-05-5.743479004E-05 1.312718989E-04 6.755520810E-06 3.035240200E-05 4.839049137E-05 1.609194553E-05 1.185155688E-05-1.730178726E-05-3.367481460E-05 2.720698584E-05 4.323963810E-07 -2.807800305E-05-1.872463633E-05-5.641520230E-05 1.145585017E-05-6.318358531E-06 5.756909986E-05-4.538123825E-06 5.330039666E-05 2.318451424E-03-8.152610433E-06 -1.249875808E-03 1.643412614E-06 3.045723506E-05-2.189776348E-05-5.164350827E-05 -9.434940137E-06-4.715667279E-06 4.981389657E-05-1.669681704E-05 8.755127794E-06 -1.816686036E-05 3.162203962E-05 2.800311833E-05-2.336237252E-05 7.134508954E-07 4.670287764E-05-6.293307141E-05-2.017351720E-06-5.083156920E-05-4.629792662E-05 -1.989112823E-06 1.205619325E-05-2.390339208E-03 1.951289219E-07 1.387634602E-03 -4.516882687E-05 4.257057684E-06 1.328694107E-05 4.963080213E-02-1.688556027E-04 7.231808468E-03 ATOM 20 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.010089 -2.397076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 13430.6 SECONDS ( 223.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 19953.0 SECONDS ( 332.6 MIN) CPU UTILIZATION: STEP = 125.14%, TOTAL = 67.31% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98594E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6281 - H 19 X, SHELL 90, AO 231 0.6279 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5545 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 16 Z, SHELL 78, AO 215 0.4706 - H 8 Z, SHELL 44, AO 150 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4106 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3188 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3063 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3058 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2897 - H 19 Z, SHELL 90, AO 233 0.2889 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2014 - C 12 YZ, SHELL 62, AO 191 0.2006 - H 19 Y, SHELL 90, AO 232 0.2006 - H 21 Y, SHELL 98, AO 244 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1025 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9029E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8022E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7643E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7526E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7016E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6526E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6164E-01 - C 12 Y, SHELL 59, AO 176 0.3089E-01 - C 12 Y, SHELL 60, AO 180 0.2821E-01 - H 19 S, SHELL 88, AO 229 0.2815E-01 - H 21 S, SHELL 96, AO 241 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2312E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2264E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2201E-01 - H 16 S, SHELL 76, AO 211 0.2199E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2140E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1501E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1496E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1034E-01 - H 19 S, SHELL 89, AO 230 0.1032E-01 - H 21 S, SHELL 97, AO 242 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9435E-02 - C 3 Z, SHELL 16, AO 59 0.8643E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8246E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.5882E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3683E-02 - C 12 S, SHELL 60, AO 178 0.2853E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2164E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1603E-02 - C 4 X, SHELL 23, AO 84 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1235E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9912E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6922E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4325E-04 - C 2 S, SHELL 11, AO 37 0.4318E-04 - C 4 S, SHELL 23, AO 83 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350509732 70132 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.58 , TOTAL = 13441.2 SECONDS ( 224.0 MIN) WALL CLOCK TIME: STEP = 11.28 , TOTAL = 19964.3 SECONDS ( 332.7 MIN) CPU UTILIZATION: STEP = 93.74%, TOTAL = 67.33% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305075725 -273.305075725 0.001699974 0.000133194 0.000000000 1.000000000 2 1 0 -273.305076962 -0.000001237 0.000387368 0.000042250 0.000000000 1.000000000 3 2 0 -273.305077080 -0.000000119 0.000059979 0.000007762 0.000000000 1.000000000 4 3 0 -273.305077083 -0.000000003 0.000033082 0.000001712 0.000000000 1.000000000 5 4 0 -273.305077083 0.000000000 0.000005593 0.000000463 0.000000000 1.000000000 6 5 0 -273.305077083 0.000000000 0.000001775 0.000000089 0.000000000 1.000000000 7 6 0 -273.305077083 0.000000000 0.000000514 0.000000015 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.46 SECONDS ( 2.07 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050770834 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.57 , TOTAL = 13455.8 SECONDS ( 224.3 MIN) WALL CLOCK TIME: STEP = 16.70 , TOTAL = 19981.0 SECONDS ( 333.0 MIN) CPU UTILIZATION: STEP = 87.27%, TOTAL = 67.34% Smallest alpha-alpha delta epsilon is: 0.48905638 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050770834 E(1)= 0.0 E(2)= -1.0718545601 E(MP2)= -274.3769316435 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.36 , TOTAL = 13484.1 SECONDS ( 224.7 MIN) WALL CLOCK TIME: STEP = 30.75 , TOTAL = 20011.8 SECONDS ( 333.5 MIN) CPU UTILIZATION: STEP = 92.23%, TOTAL = 67.38% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.95 , TOTAL = 13506.1 SECONDS ( 225.1 MIN) WALL CLOCK TIME: STEP = 22.63 , TOTAL = 20034.4 SECONDS ( 333.9 MIN) CPU UTILIZATION: STEP = 96.98%, TOTAL = 67.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 13506.2 SECONDS ( 225.1 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 20034.5 SECONDS ( 333.9 MIN) CPU UTILIZATION: STEP = 104.03%, TOTAL = 67.41% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.92 , TOTAL = 13528.2 SECONDS ( 225.5 MIN) WALL CLOCK TIME: STEP = 22.56 , TOTAL = 20057.1 SECONDS ( 334.3 MIN) CPU UTILIZATION: STEP = 97.16%, TOTAL = 67.45% $VIB IVIB= 2 IATOM= 20 ICOORD= 2 E= -274.3769316435 -8.431994891E-05 2.115317890E-05-7.402696841E-05 6.063480044E-05 2.459729819E-05 5.806549994E-05-9.655026779E-05 1.200528397E-05-4.886351875E-05 7.389509863E-05 -2.413670642E-05 5.839403577E-05-7.876207367E-05-2.772066362E-05-5.399685042E-05 1.336814844E-04 7.033253858E-06 2.668640522E-05 5.445696185E-05 1.668026979E-05 1.367997072E-05-6.580926034E-06-2.838129606E-05 1.685770189E-05 4.109976272E-06 -2.759880368E-05-2.001257113E-05-5.651803781E-05 1.264426262E-05-5.865241975E-06 1.072475987E-05-1.131739088E-05 1.303494182E-05 1.754597576E-04 4.679344919E-04 3.419197486E-05 2.514980625E-06 3.109722266E-05-2.255359192E-05-5.191049266E-05 -1.012820915E-05-6.446933750E-06 5.347774787E-05-1.570791672E-05 7.837940261E-06 -7.959539851E-06 3.434570047E-05 3.754769592E-05-2.288588835E-05 2.326155437E-06 4.853148323E-05-6.325379608E-05-1.567212496E-06-5.138470227E-05 1.935506429E-04 -1.741223135E-06-1.747096384E-04-3.724498623E-05-4.748879827E-04-1.552291832E-05 -2.565202539E-04-6.629712439E-06 1.585552865E-04 4.795758667E-02-1.669408730E-03 8.833844462E-03 ATOM 20 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.407076 21 H -1.694550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.06 , TOTAL = 13528.2 SECONDS ( 225.5 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 20057.2 SECONDS ( 334.3 MIN) CPU UTILIZATION: STEP = 77.00%, TOTAL = 67.45% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98588E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6274 - H 21 X, SHELL 98, AO 243 0.6273 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5745 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5580 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5529 - C 12 XY, SHELL 62, AO 189 0.5357 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4235 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4185 - C 12 Z, SHELL 58, AO 173 0.4170 - C 2 X, SHELL 8, AO 26 0.4170 - C 4 X, SHELL 20, AO 72 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4103 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3188 - H 19 S, SHELL 87, AO 228 0.3188 - H 21 S, SHELL 95, AO 240 0.3122 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2898 - H 20 Z, SHELL 94, AO 239 0.2892 - H 19 Z, SHELL 90, AO 233 0.2891 - H 21 Z, SHELL 98, AO 245 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2404 - C 12 XZ, SHELL 62, AO 190 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2013 - C 12 YZ, SHELL 62, AO 191 0.2005 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1940 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1464 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1342 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1158 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9531E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9016E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6929E-01 - C 12 X, SHELL 59, AO 175 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6723E-01 - C 1 X, SHELL 3, AO 7 0.6513E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6158E-01 - C 12 Y, SHELL 59, AO 176 0.3088E-01 - C 12 Y, SHELL 60, AO 180 0.2817E-01 - H 19 S, SHELL 88, AO 229 0.2817E-01 - H 21 S, SHELL 96, AO 241 0.2642E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2139E-01 - C 12 Z, SHELL 60, AO 181 0.2118E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 4 X, SHELL 22, AO 80 0.1500E-01 - C 2 X, SHELL 10, AO 34 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1034E-01 - H 19 S, SHELL 89, AO 230 0.1034E-01 - H 21 S, SHELL 97, AO 242 0.9692E-02 - C 3 X, SHELL 16, AO 57 0.9432E-02 - C 3 Z, SHELL 16, AO 59 0.8614E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6771E-02 - H 9 S, SHELL 47, AO 153 0.6612E-02 - H 14 S, SHELL 69, AO 200 0.6611E-02 - H 10 S, SHELL 51, AO 159 0.5883E-02 - H 11 S, SHELL 55, AO 165 0.5852E-02 - H 8 S, SHELL 43, AO 147 0.5852E-02 - H 16 S, SHELL 77, AO 212 0.5226E-02 - C 6 X, SHELL 35, AO 130 0.4858E-02 - C 12 Z, SHELL 61, AO 185 0.3678E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2303E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 4 S, SHELL 22, AO 79 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9913E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.9156E-03 - C 2 Z, SHELL 11, AO 40 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6928E-03 - C 3 Z, SHELL 17, AO 63 0.5956E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4323E-04 - C 4 S, SHELL 23, AO 83 0.4323E-04 - C 2 S, SHELL 11, AO 37 0.4305E-04 - C 5 S, SHELL 29, AO 106 0.4304E-04 - C 1 S, SHELL 5, AO 14 0.4096E-04 - C 6 S, SHELL 35, AO 129 0.3112E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350354150 70100 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.28 , TOTAL = 13538.5 SECONDS ( 225.6 MIN) WALL CLOCK TIME: STEP = 10.76 , TOTAL = 20067.9 SECONDS ( 334.5 MIN) CPU UTILIZATION: STEP = 95.57%, TOTAL = 67.46% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305121273 -273.305121273 0.000710111 0.000295386 0.000000000 1.000000000 2 1 0 -273.305123799 -0.000002526 0.000214001 0.000040396 0.000000000 1.000000000 3 2 0 -273.305124018 -0.000000219 0.000077032 0.000022886 0.000000000 1.000000000 4 3 0 -273.305124033 -0.000000016 0.000055736 0.000003446 0.000000000 1.000000000 5 4 0 -273.305124034 -0.000000001 0.000016187 0.000000749 0.000000000 1.000000000 6 5 0 -273.305124035 0.000000000 0.000003149 0.000000184 0.000000000 1.000000000 7 6 0 -273.305124035 0.000000000 0.000000789 0.000000044 0.000000000 1.000000000 8 7 0 -273.305124035 0.000000000 0.000000240 0.000000012 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.36 SECONDS ( 2.05 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3051240346 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.41 , TOTAL = 13554.9 SECONDS ( 225.9 MIN) WALL CLOCK TIME: STEP = 17.50 , TOTAL = 20085.4 SECONDS ( 334.8 MIN) CPU UTILIZATION: STEP = 93.79%, TOTAL = 67.49% Smallest alpha-alpha delta epsilon is: 0.48903947 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3051240346 E(1)= 0.0 E(2)= -1.0718016408 E(MP2)= -274.3769256754 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.11 , TOTAL = 13584.0 SECONDS ( 226.4 MIN) WALL CLOCK TIME: STEP = 29.15 , TOTAL = 20114.6 SECONDS ( 335.2 MIN) CPU UTILIZATION: STEP = 99.85%, TOTAL = 67.53% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.50 , TOTAL = 13605.5 SECONDS ( 226.8 MIN) WALL CLOCK TIME: STEP = 20.28 , TOTAL = 20134.9 SECONDS ( 335.6 MIN) CPU UTILIZATION: STEP = 106.01%, TOTAL = 67.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 13605.7 SECONDS ( 226.8 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 20135.0 SECONDS ( 335.6 MIN) CPU UTILIZATION: STEP = 100.06%, TOTAL = 67.57% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.68 , TOTAL = 13627.4 SECONDS ( 227.1 MIN) WALL CLOCK TIME: STEP = 22.12 , TOTAL = 20157.1 SECONDS ( 336.0 MIN) CPU UTILIZATION: STEP = 98.04%, TOTAL = 67.61% $VIB IVIB= 2 IATOM= 20 ICOORD= 3 E= -274.3769256754 -8.566678896E-05 1.694983347E-05-6.197207040E-05 5.991306371E-05 2.702705007E-05 4.865361996E-05 4.944372320E-05 4.246225306E-06-1.787850673E-04 6.470690965E-05 -2.134518319E-05 5.296390441E-05-8.777844424E-05-2.629208699E-05-5.282380067E-05 1.352861690E-04 9.888342891E-06 3.089903473E-05 5.368334163E-05 1.624405940E-05 1.089236407E-05 2.482666299E-07-4.213098935E-05 4.113589430E-05 7.948637162E-07 -2.669253827E-05-2.037291291E-05-5.766913925E-05 1.151880190E-05-6.438716465E-06 5.087681679E-05-4.723842426E-06 2.298382133E-05-1.162240310E-03-9.211127106E-06 1.528927010E-03 1.879551717E-06 2.901921391E-05-2.384076755E-05-5.291215822E-05 -9.263548956E-06-4.748261845E-06 5.514907020E-05-1.698852869E-05 7.709290702E-06 -5.957646976E-07 4.007875935E-05 4.174469579E-05-2.204522330E-05 7.772586104E-07 4.900917058E-05-6.339356083E-05-1.993760882E-06-5.147441080E-05-1.766402651E-04 2.188944366E-05 1.068485164E-04 1.412525336E-03 5.962026951E-07-1.649482020E-03 -1.755654577E-04-1.959358474E-05 1.081707063E-04 4.504577362E-02-1.706839016E-04 9.264795123E-03 ATOM 21 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.704550 -1.675314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 13627.4 SECONDS ( 227.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 20157.2 SECONDS ( 336.0 MIN) CPU UTILIZATION: STEP = 89.23%, TOTAL = 67.61% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98780E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6280 - H 19 X, SHELL 90, AO 231 0.6272 - H 21 X, SHELL 98, AO 243 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5768 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5558 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5535 - C 12 XY, SHELL 62, AO 189 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4237 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4183 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4105 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4076 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3189 - H 21 S, SHELL 95, AO 240 0.3188 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3066 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2911 - C 2 XZ, SHELL 12, AO 45 0.2911 - H 20 Z, SHELL 94, AO 239 0.2894 - H 21 Z, SHELL 98, AO 245 0.2893 - H 19 Z, SHELL 90, AO 233 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2415 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2182 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2015 - C 12 YZ, SHELL 62, AO 191 0.2009 - H 21 Y, SHELL 98, AO 244 0.2005 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1463 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1106 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 4 XX, SHELL 24, AO 87 0.1026 - C 2 XX, SHELL 12, AO 41 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9031E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8020E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7703E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7010E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6838E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6531E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6170E-01 - C 12 Y, SHELL 59, AO 176 0.3080E-01 - C 12 Y, SHELL 60, AO 180 0.2820E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2672E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2149E-01 - C 12 Y, SHELL 61, AO 184 0.2141E-01 - C 12 Z, SHELL 60, AO 181 0.2126E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1498E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1309E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1037E-01 - H 21 S, SHELL 97, AO 242 0.1034E-01 - H 19 S, SHELL 89, AO 230 0.9694E-02 - C 3 X, SHELL 16, AO 57 0.9437E-02 - C 3 Z, SHELL 16, AO 59 0.8648E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8247E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6613E-02 - H 14 S, SHELL 69, AO 200 0.6613E-02 - H 10 S, SHELL 51, AO 159 0.5885E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4860E-02 - C 12 Z, SHELL 61, AO 185 0.3684E-02 - C 12 S, SHELL 60, AO 178 0.2854E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2166E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2156E-02 - C 1 S, SHELL 4, AO 10 0.1953E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9910E-03 - C 3 X, SHELL 17, AO 61 0.9166E-03 - C 2 Z, SHELL 11, AO 40 0.9160E-03 - C 4 Z, SHELL 23, AO 86 0.8587E-03 - C 6 Y, SHELL 35, AO 131 0.6927E-03 - C 3 Z, SHELL 17, AO 63 0.5964E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4324E-04 - C 2 S, SHELL 11, AO 37 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4306E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3114E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350362896 70102 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.26 , TOTAL = 13637.7 SECONDS ( 227.3 MIN) WALL CLOCK TIME: STEP = 10.46 , TOTAL = 20167.6 SECONDS ( 336.1 MIN) CPU UTILIZATION: STEP = 98.17%, TOTAL = 67.62% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305078000 -273.305078000 0.001011592 0.000096800 0.000000000 1.000000000 2 1 0 -273.305079193 -0.000001193 0.000247212 0.000029102 0.000000000 1.000000000 3 2 0 -273.305079306 -0.000000113 0.000096975 0.000004484 0.000000000 1.000000000 4 3 0 -273.305079310 -0.000000004 0.000035953 0.000002112 0.000000000 1.000000000 5 4 0 -273.305079310 0.000000000 0.000006099 0.000000298 0.000000000 1.000000000 6 5 0 -273.305079310 0.000000000 0.000002611 0.000000085 0.000000000 1.000000000 7 6 0 -273.305079310 0.000000000 0.000000386 0.000000028 0.000000000 1.000000000 8 7 0 -273.305079310 0.000000000 0.000000170 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.79 SECONDS ( 1.97 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050793101 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.87 , TOTAL = 13653.5 SECONDS ( 227.6 MIN) WALL CLOCK TIME: STEP = 17.43 , TOTAL = 20185.1 SECONDS ( 336.4 MIN) CPU UTILIZATION: STEP = 91.00%, TOTAL = 67.64% Smallest alpha-alpha delta epsilon is: 0.48906995 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050793101 E(1)= 0.0 E(2)= -1.0718518004 E(MP2)= -274.3769311105 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.25 , TOTAL = 13682.8 SECONDS ( 228.0 MIN) WALL CLOCK TIME: STEP = 28.82 , TOTAL = 20213.9 SECONDS ( 336.9 MIN) CPU UTILIZATION: STEP = 101.49%, TOTAL = 67.69% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.06 , TOTAL = 13703.8 SECONDS ( 228.4 MIN) WALL CLOCK TIME: STEP = 18.94 , TOTAL = 20232.8 SECONDS ( 337.2 MIN) CPU UTILIZATION: STEP = 111.22%, TOTAL = 67.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 13704.0 SECONDS ( 228.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 20233.0 SECONDS ( 337.2 MIN) CPU UTILIZATION: STEP = 97.80%, TOTAL = 67.73% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.61 , TOTAL = 13725.6 SECONDS ( 228.8 MIN) WALL CLOCK TIME: STEP = 21.29 , TOTAL = 20254.3 SECONDS ( 337.6 MIN) CPU UTILIZATION: STEP = 101.49%, TOTAL = 67.77% $VIB IVIB= 2 IATOM= 21 ICOORD= 1 E= -274.3769311105 -8.059118515E-05 2.231505228E-05-6.924590084E-05 5.546422989E-05 3.906476889E-05 4.673586207E-05-8.015450557E-05 2.509171989E-04 1.323785681E-04 1.258535214E-04 -3.486340107E-05 8.790660823E-05-7.402187319E-05-3.027368116E-05-6.010234753E-05 1.332547238E-04 8.875755741E-06 2.672500758E-05 5.243631804E-05 1.588294844E-05 1.243727678E-05-6.581256201E-06-3.265810529E-05 2.643125815E-05 1.907231046E-06 -2.755023345E-05-2.456397370E-05-5.817568951E-05 5.136203530E-06-7.384505545E-06 8.755822412E-07-1.932586322E-06 4.896231919E-06 6.377541360E-04 8.355988057E-05 9.632341979E-05 6.834328808E-06 4.505977268E-05-9.070451313E-06-5.155474278E-05 -1.330526658E-05-7.559884330E-06 5.141982410E-05-1.644795370E-05 9.359018229E-06 -1.292324422E-05 3.077167086E-05 2.791039110E-05-2.315144425E-05 1.863746255E-06 4.797349061E-05-6.337549383E-05-2.907350678E-06-5.113166322E-05-1.928041667E-05 -5.172772072E-06-1.806135163E-05-4.718286315E-05-2.251237357E-04-1.636450125E-04 -5.488071814E-04-1.132119119E-04-1.083120415E-04 4.690589288E-02-3.147945509E-04 9.087205433E-03 ATOM 21 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.685314 -4.843585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 13725.6 SECONDS ( 228.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 20254.3 SECONDS ( 337.6 MIN) CPU UTILIZATION: STEP = 131.96%, TOTAL = 67.77% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98741E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6316 - H 21 X, SHELL 98, AO 243 0.6280 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5772 - H 20 Y, SHELL 94, AO 238 0.5664 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 8 Y, SHELL 44, AO 149 0.5579 - H 16 Y, SHELL 78, AO 214 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5557 - C 12 XY, SHELL 62, AO 189 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 15 X, SHELL 74, AO 207 0.5541 - H 7 X, SHELL 40, AO 142 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4236 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4186 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 5 X, SHELL 26, AO 95 0.4147 - C 1 X, SHELL 2, AO 3 0.4132 - C 5 Z, SHELL 26, AO 97 0.4132 - C 1 Z, SHELL 2, AO 5 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4107 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3197 - H 21 S, SHELL 95, AO 240 0.3187 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 13 S, SHELL 63, AO 192 0.3062 - H 9 S, SHELL 45, AO 151 0.3057 - H 8 S, SHELL 41, AO 145 0.3057 - H 16 S, SHELL 75, AO 210 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2942 - H 21 Z, SHELL 98, AO 245 0.2913 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2894 - H 19 Z, SHELL 90, AO 233 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 4 S, SHELL 19, AO 70 0.2044 - C 2 S, SHELL 7, AO 24 0.2040 - C 3 S, SHELL 13, AO 47 0.2034 - H 21 Y, SHELL 98, AO 244 0.2030 - C 12 YZ, SHELL 62, AO 191 0.2007 - H 19 Y, SHELL 90, AO 232 0.1970 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 13 X, SHELL 66, AO 195 0.1595 - H 9 X, SHELL 48, AO 154 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1467 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 4 S, SHELL 20, AO 71 0.1321 - C 2 S, SHELL 8, AO 25 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1166 - C 12 XX, SHELL 62, AO 186 0.1108 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9046E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7871E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7702E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7019E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6581E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6219E-01 - C 12 Y, SHELL 59, AO 176 0.3091E-01 - C 12 Y, SHELL 60, AO 180 0.2864E-01 - H 21 S, SHELL 96, AO 241 0.2820E-01 - H 19 S, SHELL 88, AO 229 0.2674E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2266E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2153E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2148E-01 - C 12 Z, SHELL 60, AO 181 0.2128E-01 - C 12 X, SHELL 60, AO 179 0.1941E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1040E-01 - H 21 S, SHELL 97, AO 242 0.1033E-01 - H 19 S, SHELL 89, AO 230 0.9696E-02 - C 3 X, SHELL 16, AO 57 0.9443E-02 - C 3 Z, SHELL 16, AO 59 0.8629E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6771E-02 - H 13 S, SHELL 65, AO 194 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6614E-02 - H 14 S, SHELL 69, AO 200 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.5881E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4856E-02 - C 12 Z, SHELL 61, AO 185 0.3689E-02 - C 12 S, SHELL 60, AO 178 0.2851E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 2 X, SHELL 11, AO 38 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1237E-02 - C 2 Y, SHELL 11, AO 39 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.1082E-02 - C 1 Z, SHELL 5, AO 17 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.9157E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6925E-03 - C 3 Z, SHELL 17, AO 63 0.5957E-03 - C 3 Y, SHELL 17, AO 62 0.1334E-03 - C 12 S, SHELL 61, AO 182 0.4324E-04 - C 2 S, SHELL 11, AO 37 0.4322E-04 - C 4 S, SHELL 23, AO 83 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4303E-04 - C 1 S, SHELL 5, AO 14 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3113E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350362113 70102 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.22 , TOTAL = 13735.8 SECONDS ( 228.9 MIN) WALL CLOCK TIME: STEP = 10.35 , TOTAL = 20264.6 SECONDS ( 337.7 MIN) CPU UTILIZATION: STEP = 98.74%, TOTAL = 67.78% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305012019 -273.305012019 0.000977994 0.000340862 0.000000000 1.000000000 2 1 0 -273.305015562 -0.000003543 0.000259892 0.000063545 0.000000000 1.000000000 3 2 0 -273.305015884 -0.000000322 0.000076412 0.000030508 0.000000000 1.000000000 4 3 0 -273.305015910 -0.000000026 0.000051164 0.000004575 0.000000000 1.000000000 5 4 0 -273.305015911 -0.000000002 0.000008333 0.000001093 0.000000000 1.000000000 6 5 0 -273.305015911 0.000000000 0.000003228 0.000000217 0.000000000 1.000000000 7 6 0 -273.305015911 0.000000000 0.000001344 0.000000046 0.000000000 1.000000000 8 7 0 -273.305015911 0.000000000 0.000000229 0.000000016 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.15 SECONDS ( 1.89 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050159113 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.23 , TOTAL = 13751.1 SECONDS ( 229.2 MIN) WALL CLOCK TIME: STEP = 15.82 , TOTAL = 20280.5 SECONDS ( 338.0 MIN) CPU UTILIZATION: STEP = 96.21%, TOTAL = 67.80% Smallest alpha-alpha delta epsilon is: 0.48907645 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050159113 E(1)= 0.0 E(2)= -1.0719060337 E(MP2)= -274.3769219451 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 28.80 , TOTAL = 13779.9 SECONDS ( 229.7 MIN) WALL CLOCK TIME: STEP = 28.88 , TOTAL = 20309.3 SECONDS ( 338.5 MIN) CPU UTILIZATION: STEP = 99.70%, TOTAL = 67.85% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.82 , TOTAL = 13801.7 SECONDS ( 230.0 MIN) WALL CLOCK TIME: STEP = 20.68 , TOTAL = 20330.0 SECONDS ( 338.8 MIN) CPU UTILIZATION: STEP = 105.54%, TOTAL = 67.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 13801.8 SECONDS ( 230.0 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 20330.2 SECONDS ( 338.8 MIN) CPU UTILIZATION: STEP = 96.45%, TOTAL = 67.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.93 , TOTAL = 13823.8 SECONDS ( 230.4 MIN) WALL CLOCK TIME: STEP = 21.78 , TOTAL = 20352.0 SECONDS ( 339.2 MIN) CPU UTILIZATION: STEP = 100.71%, TOTAL = 67.92% $VIB IVIB= 2 IATOM= 21 ICOORD= 2 E= -274.3769219451 -8.229734674E-05 1.888881831E-05-6.640197813E-05 6.354086372E-05 1.760345971E-05 4.945321254E-05-1.070707059E-04 1.320014812E-05-6.390018650E-05 7.615777787E-05 -2.977384232E-05 5.763682549E-05-8.151812478E-05-2.620794991E-05-6.089061092E-05 1.342454003E-04 7.087161915E-06 2.609173172E-05 5.344566443E-05 1.583723529E-05 1.246713485E-05-6.121578075E-06-3.174571975E-05 2.811495305E-05 3.118782677E-06 -3.020900691E-05-2.025958128E-05-5.694716946E-05 9.204267883E-06-5.197359366E-06 1.584123585E-05-4.631906247E-06 1.210706305E-05 2.631069910E-04 2.222657572E-03 1.283101204E-03 3.721417686E-06 2.965383494E-05-1.865674148E-05-5.309716725E-05 -1.559502137E-05-6.181441159E-06 5.440571326E-05-1.632179290E-05 9.227083923E-06 -7.283288663E-06 3.068816572E-05 2.660283924E-05-2.306995406E-05 3.324149347E-07 4.851209310E-05-6.343426337E-05-2.408847607E-06-5.110670842E-05-2.333383271E-05 2.003319284E-04 1.586762192E-04-2.697688935E-05-4.496416247E-06-3.736065995E-05 -1.364335268E-04-2.404094503E-03-1.382035092E-03 4.880944174E-02 1.989148265E-03 1.224153850E-02 ATOM 21 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.626331 -2.386540 1.761155 2 C 1.184617 -2.379138 -0.499289 3 C 0.905927 0.000094 -2.141555 4 C 1.184723 2.379182 -0.499037 5 C -0.626288 2.386414 1.761379 6 C -0.289356 -0.000116 3.363287 7 H -0.292613 -4.074476 2.915481 8 H -2.589557 -2.501280 1.102156 9 H 3.132257 -2.472435 0.217080 10 H 0.890182 -4.070066 -1.663642 11 H 2.454621 0.000126 -3.524722 12 C -1.574532 0.000118 -3.633810 13 H 3.132378 2.472297 0.217319 14 H 0.890437 4.070242 -1.663241 15 H -0.292567 4.074278 2.915802 16 H -2.589499 2.501194 1.102335 17 H 1.619430 -0.000176 4.183843 18 H -1.627292 -0.000231 4.945341 19 H -1.694704 1.675772 -4.843264 20 H -3.230319 -0.000089 -2.397076 21 H -1.694550 -1.675314 -4.853585 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 13823.8 SECONDS ( 230.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 20352.0 SECONDS ( 339.2 MIN) CPU UTILIZATION: STEP = 88.60%, TOTAL = 67.92% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.7E-04. THE SMALLEST OF THESE IS 1.98583E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6326 - H 17 Y, SHELL 82, AO 220 0.6307 - H 21 X, SHELL 98, AO 243 0.6279 - H 19 X, SHELL 90, AO 231 0.6164 - H 18 Y, SHELL 86, AO 226 0.5974 - H 11 Y, SHELL 56, AO 167 0.5780 - H 20 Y, SHELL 94, AO 238 0.5665 - C 3 XY, SHELL 18, AO 67 0.5629 - H 13 Y, SHELL 66, AO 196 0.5629 - H 9 Y, SHELL 48, AO 155 0.5580 - H 16 Y, SHELL 78, AO 214 0.5579 - H 8 Y, SHELL 44, AO 149 0.5561 - C 12 XY, SHELL 62, AO 189 0.5559 - H 14 X, SHELL 70, AO 201 0.5559 - H 10 X, SHELL 52, AO 160 0.5542 - C 6 XY, SHELL 36, AO 136 0.5541 - H 7 X, SHELL 40, AO 142 0.5541 - H 15 X, SHELL 74, AO 207 0.5358 - C 4 XY, SHELL 24, AO 90 0.5357 - C 2 XY, SHELL 12, AO 44 0.5185 - C 1 XY, SHELL 6, AO 21 0.5185 - C 5 XY, SHELL 30, AO 113 0.4706 - H 8 Z, SHELL 44, AO 150 0.4706 - H 16 Z, SHELL 78, AO 215 0.4473 - H 13 Z, SHELL 66, AO 197 0.4473 - H 9 Z, SHELL 48, AO 156 0.4240 - C 12 Y, SHELL 58, AO 172 0.4222 - C 6 X, SHELL 32, AO 118 0.4180 - C 12 Z, SHELL 58, AO 173 0.4170 - C 4 X, SHELL 20, AO 72 0.4170 - C 2 X, SHELL 8, AO 26 0.4147 - C 1 X, SHELL 2, AO 3 0.4147 - C 5 X, SHELL 26, AO 95 0.4132 - C 1 Z, SHELL 2, AO 5 0.4132 - C 5 Z, SHELL 26, AO 97 0.4121 - C 4 Y, SHELL 20, AO 73 0.4121 - C 2 Y, SHELL 8, AO 27 0.4112 - C 3 X, SHELL 14, AO 49 0.4112 - C 4 Z, SHELL 20, AO 74 0.4112 - C 2 Z, SHELL 8, AO 28 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4107 - C 12 X, SHELL 58, AO 171 0.4094 - C 6 Z, SHELL 32, AO 120 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 3 Y, SHELL 14, AO 50 0.4075 - C 3 Z, SHELL 14, AO 51 0.3652 - H 17 Z, SHELL 82, AO 221 0.3195 - H 21 S, SHELL 95, AO 240 0.3188 - H 19 S, SHELL 87, AO 228 0.3129 - H 20 S, SHELL 91, AO 234 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3092 - H 14 S, SHELL 67, AO 198 0.3092 - H 10 S, SHELL 49, AO 157 0.3082 - H 17 S, SHELL 79, AO 216 0.3067 - H 7 Z, SHELL 40, AO 144 0.3067 - H 15 Z, SHELL 74, AO 209 0.3062 - H 9 S, SHELL 45, AO 151 0.3062 - H 13 S, SHELL 63, AO 192 0.3057 - H 16 S, SHELL 75, AO 210 0.3057 - H 8 S, SHELL 41, AO 145 0.3056 - H 14 Z, SHELL 70, AO 203 0.3056 - H 10 Z, SHELL 52, AO 162 0.3023 - H 11 S, SHELL 53, AO 163 0.3004 - C 6 YZ, SHELL 36, AO 138 0.2968 - C 1 XZ, SHELL 6, AO 22 0.2968 - C 5 XZ, SHELL 30, AO 114 0.2951 - C 3 YZ, SHELL 18, AO 69 0.2913 - H 20 Z, SHELL 94, AO 239 0.2912 - C 4 XZ, SHELL 24, AO 91 0.2912 - C 2 XZ, SHELL 12, AO 45 0.2907 - H 21 Z, SHELL 98, AO 245 0.2894 - H 19 Z, SHELL 90, AO 233 0.2635 - H 18 X, SHELL 86, AO 225 0.2439 - H 11 Z, SHELL 56, AO 168 0.2422 - C 1 YZ, SHELL 6, AO 23 0.2422 - C 5 YZ, SHELL 30, AO 115 0.2417 - C 12 XZ, SHELL 62, AO 190 0.2408 - C 4 YZ, SHELL 24, AO 92 0.2408 - C 2 YZ, SHELL 12, AO 46 0.2181 - C 3 XZ, SHELL 18, AO 68 0.2167 - H 11 X, SHELL 56, AO 166 0.2146 - C 6 XZ, SHELL 36, AO 137 0.2084 - H 18 Z, SHELL 86, AO 227 0.2052 - C 12 S, SHELL 57, AO 169 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 6 S, SHELL 31, AO 116 0.2044 - C 2 S, SHELL 7, AO 24 0.2044 - C 4 S, SHELL 19, AO 70 0.2040 - C 3 S, SHELL 13, AO 47 0.2036 - H 21 Y, SHELL 98, AO 244 0.2023 - C 12 YZ, SHELL 62, AO 191 0.2005 - H 19 Y, SHELL 90, AO 232 0.1971 - H 20 X, SHELL 94, AO 237 0.1934 - H 15 Y, SHELL 74, AO 208 0.1934 - H 7 Y, SHELL 40, AO 143 0.1928 - H 10 Y, SHELL 52, AO 161 0.1927 - H 14 Y, SHELL 70, AO 202 0.1694 - H 17 X, SHELL 82, AO 219 0.1595 - H 9 X, SHELL 48, AO 154 0.1595 - H 13 X, SHELL 66, AO 195 0.1571 - H 16 X, SHELL 78, AO 213 0.1571 - H 8 X, SHELL 44, AO 148 0.1462 - C 12 ZZ, SHELL 62, AO 188 0.1376 - C 1 ZZ, SHELL 6, AO 20 0.1376 - C 5 ZZ, SHELL 30, AO 112 0.1343 - C 4 ZZ, SHELL 24, AO 89 0.1343 - C 2 ZZ, SHELL 12, AO 43 0.1343 - C 3 ZZ, SHELL 18, AO 66 0.1338 - C 12 S, SHELL 58, AO 170 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 6 S, SHELL 32, AO 117 0.1321 - C 2 S, SHELL 8, AO 25 0.1321 - C 4 S, SHELL 20, AO 71 0.1310 - C 3 S, SHELL 14, AO 48 0.1289 - C 6 ZZ, SHELL 36, AO 135 0.1201 - C 6 YY, SHELL 36, AO 134 0.1170 - C 3 YY, SHELL 18, AO 65 0.1165 - C 12 XX, SHELL 62, AO 186 0.1111 - C 12 YY, SHELL 62, AO 187 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 3 XX, SHELL 18, AO 64 0.1065 - C 6 XX, SHELL 36, AO 133 0.1033 - C 5 XX, SHELL 30, AO 110 0.1033 - C 1 XX, SHELL 6, AO 18 0.1026 - C 2 XX, SHELL 12, AO 41 0.1026 - C 4 XX, SHELL 24, AO 87 0.9532E-01 - C 3 Y, SHELL 15, AO 54 0.9456E-01 - C 6 Y, SHELL 33, AO 123 0.9043E-01 - C 12 S, SHELL 59, AO 174 0.8156E-01 - C 1 Z, SHELL 3, AO 9 0.8156E-01 - C 5 Z, SHELL 27, AO 101 0.8021E-01 - C 4 Z, SHELL 21, AO 78 0.8021E-01 - C 2 Z, SHELL 9, AO 32 0.7870E-01 - C 3 Z, SHELL 15, AO 55 0.7714E-01 - C 6 S, SHELL 33, AO 121 0.7703E-01 - C 3 X, SHELL 15, AO 53 0.7644E-01 - C 1 S, SHELL 3, AO 6 0.7644E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7265E-01 - C 2 Y, SHELL 9, AO 31 0.7265E-01 - C 4 Y, SHELL 21, AO 77 0.7215E-01 - C 1 Y, SHELL 3, AO 8 0.7215E-01 - C 5 Y, SHELL 27, AO 100 0.7022E-01 - C 12 X, SHELL 59, AO 175 0.6938E-01 - C 2 X, SHELL 9, AO 30 0.6938E-01 - C 4 X, SHELL 21, AO 76 0.6917E-01 - C 6 Z, SHELL 33, AO 124 0.6839E-01 - C 3 S, SHELL 15, AO 52 0.6724E-01 - C 5 X, SHELL 27, AO 99 0.6724E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 12 Z, SHELL 59, AO 177 0.6375E-01 - C 6 X, SHELL 33, AO 122 0.6230E-01 - C 12 Y, SHELL 59, AO 176 0.3109E-01 - C 12 Y, SHELL 60, AO 180 0.2852E-01 - H 21 S, SHELL 96, AO 241 0.2818E-01 - H 19 S, SHELL 88, AO 229 0.2676E-01 - H 20 S, SHELL 92, AO 235 0.2320E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2265E-01 - H 14 S, SHELL 68, AO 199 0.2265E-01 - H 10 S, SHELL 50, AO 158 0.2221E-01 - H 17 S, SHELL 80, AO 217 0.2200E-01 - H 16 S, SHELL 76, AO 211 0.2200E-01 - H 8 S, SHELL 42, AO 146 0.2154E-01 - C 12 Y, SHELL 61, AO 184 0.2153E-01 - H 9 S, SHELL 46, AO 152 0.2153E-01 - H 13 S, SHELL 64, AO 193 0.2135E-01 - C 12 Z, SHELL 60, AO 181 0.2127E-01 - C 12 X, SHELL 60, AO 179 0.1940E-01 - H 11 S, SHELL 54, AO 164 0.1659E-01 - C 1 X, SHELL 4, AO 11 0.1659E-01 - C 5 X, SHELL 28, AO 103 0.1500E-01 - C 6 Y, SHELL 34, AO 127 0.1499E-01 - C 4 X, SHELL 22, AO 80 0.1499E-01 - C 2 X, SHELL 10, AO 34 0.1410E-01 - C 6 X, SHELL 34, AO 126 0.1363E-01 - C 6 Z, SHELL 34, AO 128 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1310E-01 - C 5 Y, SHELL 28, AO 104 0.1310E-01 - C 1 Y, SHELL 4, AO 12 0.1241E-01 - C 4 Z, SHELL 22, AO 82 0.1241E-01 - C 2 Z, SHELL 10, AO 36 0.1214E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1040E-01 - H 21 S, SHELL 97, AO 242 0.1032E-01 - H 19 S, SHELL 89, AO 230 0.9695E-02 - C 3 X, SHELL 16, AO 57 0.9423E-02 - C 3 Z, SHELL 16, AO 59 0.8649E-02 - H 20 S, SHELL 93, AO 236 0.8331E-02 - H 18 S, SHELL 85, AO 224 0.8245E-02 - H 15 S, SHELL 73, AO 206 0.8245E-02 - H 7 S, SHELL 39, AO 141 0.7621E-02 - H 17 S, SHELL 81, AO 218 0.6770E-02 - H 9 S, SHELL 47, AO 153 0.6770E-02 - H 13 S, SHELL 65, AO 194 0.6612E-02 - H 10 S, SHELL 51, AO 159 0.6611E-02 - H 14 S, SHELL 69, AO 200 0.5884E-02 - H 11 S, SHELL 55, AO 165 0.5851E-02 - H 8 S, SHELL 43, AO 147 0.5851E-02 - H 16 S, SHELL 77, AO 212 0.5227E-02 - C 6 X, SHELL 35, AO 130 0.4864E-02 - C 12 Z, SHELL 61, AO 185 0.3688E-02 - C 12 S, SHELL 60, AO 178 0.2852E-02 - C 12 X, SHELL 61, AO 183 0.2302E-02 - C 6 S, SHELL 34, AO 125 0.2165E-02 - C 4 S, SHELL 22, AO 79 0.2165E-02 - C 2 S, SHELL 10, AO 33 0.2157E-02 - C 5 S, SHELL 28, AO 102 0.2157E-02 - C 1 S, SHELL 4, AO 10 0.1952E-02 - C 1 X, SHELL 5, AO 15 0.1952E-02 - C 5 X, SHELL 29, AO 107 0.1765E-02 - C 3 S, SHELL 16, AO 56 0.1604E-02 - C 4 X, SHELL 23, AO 84 0.1603E-02 - C 2 X, SHELL 11, AO 38 0.1237E-02 - C 4 Y, SHELL 23, AO 85 0.1235E-02 - C 2 Y, SHELL 11, AO 39 0.1231E-02 - C 1 Y, SHELL 5, AO 16 0.1231E-02 - C 5 Y, SHELL 29, AO 108 0.1197E-02 - C 6 Z, SHELL 35, AO 132 0.1083E-02 - C 1 Z, SHELL 5, AO 17 0.1082E-02 - C 5 Z, SHELL 29, AO 109 0.9911E-03 - C 3 X, SHELL 17, AO 61 0.9157E-03 - C 2 Z, SHELL 11, AO 40 0.9156E-03 - C 4 Z, SHELL 23, AO 86 0.8586E-03 - C 6 Y, SHELL 35, AO 131 0.6918E-03 - C 3 Z, SHELL 17, AO 63 0.5954E-03 - C 3 Y, SHELL 17, AO 62 0.1335E-03 - C 12 S, SHELL 61, AO 182 0.4324E-04 - C 4 S, SHELL 23, AO 83 0.4318E-04 - C 2 S, SHELL 11, AO 37 0.4306E-04 - C 1 S, SHELL 5, AO 14 0.4304E-04 - C 5 S, SHELL 29, AO 106 0.4097E-04 - C 6 S, SHELL 35, AO 129 0.3111E-04 - C 3 S, SHELL 17, AO 60 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350343130 70098 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.19 , TOTAL = 13834.0 SECONDS ( 230.6 MIN) WALL CLOCK TIME: STEP = 10.45 , TOTAL = 20362.4 SECONDS ( 339.4 MIN) CPU UTILIZATION: STEP = 97.46%, TOTAL = 67.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.305040778 -273.305040778 0.000751032 0.000245665 0.000000000 1.000000000 2 1 0 -273.305043203 -0.000002425 0.000252280 0.000040292 0.000000000 1.000000000 3 2 0 -273.305043423 -0.000000220 0.000109255 0.000020880 0.000000000 1.000000000 4 3 0 -273.305043440 -0.000000017 0.000048810 0.000003727 0.000000000 1.000000000 5 4 0 -273.305043441 -0.000000001 0.000010718 0.000000724 0.000000000 1.000000000 6 5 0 -273.305043441 0.000000000 0.000002256 0.000000198 0.000000000 1.000000000 7 6 0 -273.305043441 0.000000000 0.000000947 0.000000045 0.000000000 1.000000000 8 7 0 -273.305043441 0.000000000 0.000000254 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.29 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3050434415 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.41 , TOTAL = 13849.4 SECONDS ( 230.8 MIN) WALL CLOCK TIME: STEP = 16.39 , TOTAL = 20378.8 SECONDS ( 339.6 MIN) CPU UTILIZATION: STEP = 94.06%, TOTAL = 67.96% Smallest alpha-alpha delta epsilon is: 0.48903850 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3050434415 E(1)= 0.0 E(2)= -1.0718831139 E(MP2)= -274.3769265554 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 29.28 , TOTAL = 13878.7 SECONDS ( 231.3 MIN) WALL CLOCK TIME: STEP = 29.51 , TOTAL = 20408.3 SECONDS ( 340.1 MIN) CPU UTILIZATION: STEP = 99.24%, TOTAL = 68.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.00 , TOTAL = 13900.7 SECONDS ( 231.7 MIN) WALL CLOCK TIME: STEP = 21.16 , TOTAL = 20429.5 SECONDS ( 340.5 MIN) CPU UTILIZATION: STEP = 103.95%, TOTAL = 68.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 13900.8 SECONDS ( 231.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 20429.6 SECONDS ( 340.5 MIN) CPU UTILIZATION: STEP = 97.68%, TOTAL = 68.04% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.79 , TOTAL = 13922.6 SECONDS ( 232.0 MIN) WALL CLOCK TIME: STEP = 21.54 , TOTAL = 20451.2 SECONDS ( 340.9 MIN) CPU UTILIZATION: STEP = 101.19%, TOTAL = 68.08% $VIB IVIB= 2 IATOM= 21 ICOORD= 3 E= -274.3769265554 -8.206022397E-05 1.966755631E-05-6.803138852E-05 5.794538265E-05 4.160598802E-05 5.179792230E-05-9.955088904E-05 1.371503282E-04 5.820170602E-05 1.042505504E-04 -3.469735998E-05 7.098559762E-05-8.274392456E-05-2.688873413E-05-6.467442671E-05 1.345405177E-04 9.445648717E-06 2.586555647E-05 5.370226442E-05 1.529941001E-05 1.299700550E-05-6.828736281E-06-3.130612393E-05 2.774289936E-05 1.233592302E-06 -3.029042951E-05-2.357216256E-05-5.422932779E-05 3.582966743E-06-6.472148413E-06 8.699824466E-06-8.508860785E-06 6.170066041E-06 2.273904494E-04 1.245418860E-03 1.412808344E-03 5.151440730E-06 4.084358991E-05-1.722818978E-05-5.264894497E-05 -8.867615396E-06-6.638011527E-06 5.592932287E-05-1.691685633E-05 1.029675056E-05 -5.700448209E-06 2.914912472E-05 2.702455551E-05-2.277469740E-05 0.000000000E+00 4.848413768E-05-6.336053342E-05-2.871167361E-06-5.150017358E-05-4.096530032E-05 -1.636913732E-04-1.283715634E-04-1.058836917E-05 1.658432796E-04 9.615466664E-05 -1.273919506E-04-1.383967762E-03-1.482041142E-03 4.889775976E-02 1.983423694E-03 9.474455881E-03 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 1: I = 34 J = 2 REL. ASYM = 1.2471140463D-01 ABS. ASYM = 2.3013771306D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 2: I = 34 J = 14 REL. ASYM = 1.2283208802D-01 ABS. ASYM = 2.1036713128D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 3: I = 51 J = 17 REL. ASYM = 2.4587638149D-01 ABS. ASYM = 2.0810038990D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 4: I = 52 J = 9 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 2.0059322585D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 5: I = 52 J = 11 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 1.6790614404D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 6: I = 36 J = 17 REL. ASYM = 2.2162910878D-01 ABS. ASYM = 1.4170240248D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 7: I = 36 J = 5 REL. ASYM = 1.0954974476D-02 ABS. ASYM = 1.3901702210D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 8: I = 47 J = 8 REL. ASYM = 1.6868190695D-01 ABS. ASYM = 1.3686492044D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 9: I = 60 J = 2 REL. ASYM = 5.8959588361D-02 ABS. ASYM = 1.2762771315D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 10: I = 52 J = 17 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 1.2120103022D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 11: I = 60 J = 12 REL. ASYM = 3.4995691721D-02 ABS. ASYM = 1.2064726335D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 12: I = 63 J = 9 REL. ASYM = 2.7406088255D-03 ABS. ASYM = 1.1647533333D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 13: I = 60 J = 11 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 9.8264256607D-05 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 14: I = 58 J = 10 REL. ASYM = 5.2832012551D-02 ABS. ASYM = 9.1624839365D-05 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 15: I = 56 J = 9 REL. ASYM = 1.4044837998D-02 ABS. ASYM = 8.5241334672D-05 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 16: I = 57 J = 5 REL. ASYM = 1.9407209577D-02 ABS. ASYM = 8.5056048647D-05 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 17: I = 63 J = 8 REL. ASYM = 1.5368549400D-03 ABS. ASYM = 8.2536196989D-05 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 18: I = 58 J = 8 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 7.9609338666D-05 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 19: I = 62 J = 14 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 7.8367831342D-05 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 20: I = 62 J = 4 REL. ASYM = 5.2901954624D-02 ABS. ASYM = 7.4502466347D-05 ...... END OF NUMERICAL HESSIAN CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 13922.6 SECONDS ( 232.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 20451.2 SECONDS ( 340.9 MIN) CPU UTILIZATION: STEP = 69.33%, TOTAL = 68.08% -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 C 12.00000 3 C 12.00000 4 C 12.00000 5 C 12.00000 6 C 12.00000 7 H 1.00782 8 H 1.00782 9 H 1.00782 10 H 1.00782 11 H 1.00782 12 C 12.00000 13 H 1.00782 14 H 1.00782 15 H 1.00782 16 H 1.00782 17 H 1.00782 18 H 1.00782 19 H 1.00782 20 H 1.00782 21 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2 1 2 3 4 5 FREQUENCY: 14.23 9.15 2.13 4.16 6.91 REDUCED MASS: 3.31832 3.21928 4.63586 4.18001 3.98862 IR INTENSITY: 0.00000 0.00001 0.00000 0.00000 0.00000 1 C X 0.02130008 0.08935322 -0.11234138 -0.01937491 -0.03167714 Y 0.01279104 0.01650444 0.01448010 -0.00333891 0.11623037 Z 0.08974208 0.03279402 0.02587457 0.07557232 0.02032483 2 C X 0.01626089 0.09381145 -0.10500190 -0.01242238 -0.02458867 Y -0.04156824 0.08605240 0.00475298 -0.02590653 0.05716617 Z 0.08553793 0.03667104 0.03160758 0.08098352 0.02579761 3 C X -0.00373638 0.01079141 -0.08887333 0.03450476 0.01893035 Y -0.09230660 0.07857686 0.00519682 -0.01437961 0.04015994 Z 0.01552789 0.04001875 0.02925078 0.08956585 -0.00640448 4 C X -0.01665459 -0.07748794 -0.08340977 0.07026461 0.05227476 Y -0.04199856 0.08572949 0.00495070 -0.02583156 0.05705417 Z -0.05516455 0.04429792 0.02849921 0.10023459 -0.03659010 5 C X -0.01221436 -0.08282440 -0.09100272 0.06375835 0.04565185 Y 0.01262692 0.01690833 0.01481654 -0.00385070 0.11600349 Z -0.05179516 0.04023663 0.02242980 0.09496107 -0.04216076 6 C X 0.00749718 -0.00081646 -0.10703675 0.01779588 0.00224114 Y 0.06259084 0.02639104 0.01421910 -0.01597452 0.13169544 Z 0.01833371 0.03717972 0.02533085 0.08647222 -0.00984956 7 H X 0.03572022 0.14846472 -0.12354009 -0.05256540 -0.06273988 Y 0.04939349 0.02696219 0.01385847 -0.01410905 0.12588061 Z 0.13912363 0.03098750 0.02820142 0.06942409 0.04344363 8 H X 0.02077856 0.09486907 -0.11071494 -0.01942577 -0.03145942 Y -0.02087733 -0.05406548 0.02269116 0.03406124 0.13956050 Z 0.09720456 0.02862753 0.01960711 0.06919569 0.01566107 9 H X 0.01850962 0.09570578 -0.10773171 -0.01625379 -0.02828485 Y -0.00701241 0.15576562 -0.00376962 -0.06305893 0.03493796 Z 0.08399336 0.04057490 0.03789586 0.08658194 0.03298317 10 H X 0.02523057 0.15781459 -0.10910656 -0.03857772 -0.04853374 Y -0.07822683 0.07731987 0.00545146 -0.01606626 0.04659058 Z 0.13650466 0.03316208 0.03165367 0.07331205 0.04721698 11 H X -0.00681271 0.01298439 -0.08447911 0.03919720 0.02315328 Y -0.12257199 0.13643832 -0.00270745 -0.03567176 -0.00303258 Z 0.01207951 0.04248544 0.03417631 0.09482562 -0.00167399 12 C X -0.00730117 0.01301286 -0.08412245 0.03960375 0.02344350 Y -0.15389364 -0.00829447 0.01544905 0.03474650 0.06065520 Z 0.02158201 0.03633894 0.02131814 0.08102206 -0.01382766 13 H X -0.01586871 -0.08237469 -0.08539063 0.06974232 0.05162624 Y -0.00764100 0.15400642 -0.00345845 -0.06207972 0.03509009 Z -0.06177253 0.04871401 0.03497492 0.10637476 -0.03197764 14 H X -0.03039549 -0.13543093 -0.07176242 0.10269865 0.08305247 Y -0.07829358 0.07725705 0.00549726 -0.01605814 0.04657123 Z -0.10445978 0.04661290 0.02634961 0.10625440 -0.05960247 15 H X -0.02149463 -0.14601009 -0.08718832 0.08937184 0.06952146 Y 0.04922644 0.02686545 0.01407618 -0.01410805 0.12584019 Z -0.10264748 0.04393190 0.02240178 0.10257281 -0.06343746 16 H X -0.01432337 -0.08540734 -0.08828043 0.06765327 0.04946090 Y -0.02046304 -0.05228390 0.02321947 0.03251879 0.13909996 Z -0.05121818 0.03592193 0.01581257 0.08964942 -0.04946841 17 H X 0.00900130 -0.00282798 -0.10977220 0.01549102 -0.00020428 Y 0.10027850 0.09400468 0.00632368 -0.05253716 0.11145490 Z 0.01481297 0.04186595 0.03169037 0.09182863 -0.00417101 18 H X 0.01024247 -0.00468257 -0.11233614 0.01333158 -0.00253941 Y 0.10000121 -0.02427751 0.02130225 0.00091125 0.17405212 Z 0.02067184 0.03391427 0.02084395 0.08268522 -0.01388581 19 H X -0.02142195 -0.04607989 -0.07268978 0.07301472 0.05484073 Y -0.19162473 -0.01002831 0.01520913 0.04164351 0.04580404 Z -0.02926683 0.03975008 0.01985074 0.08727664 -0.03748445 20 H X -0.00412870 0.01117886 -0.08807815 0.03534219 0.01978913 Y -0.12715763 -0.07112628 0.02372395 0.05874916 0.10530410 Z 0.02584373 0.03388340 0.01601329 0.07531698 -0.01872840 21 H X 0.00068720 0.07561917 -0.08782222 0.01456798 -0.00075923 Y -0.19159414 -0.01002863 0.01521832 0.04163743 0.04582808 Z 0.07298267 0.03254493 0.02200981 0.07396638 0.00909145 TRANS. SAYVETZ X 0.06758887 0.64463902 -9.41082912 2.72622848 1.21361714 Y -3.45193879 4.15334887 1.04424499 -0.71909358 8.12973766 Z 1.74100549 3.74759161 2.57604112 8.52446672 -0.88558784 TOTAL 3.86672339 5.63119074 9.81275395 8.97863854 8.26739178 ROT. SAYVETZ X-27.64576434 1.59615635 -0.63094980 3.75306017-12.26966676 Y 1.52053259 -1.37613580 -2.31454966 -2.22843798 -2.15279027 Z 3.53900896 18.62223066 -2.33640376 -8.97349364 -8.38433665 TOTAL 27.91280870 18.74110294 3.34873414 9.97872660 15.01586925 6 7 8 9 10 FREQUENCY: 22.45 158.70 191.36 242.81 313.64 REDUCED MASS: 2.99924 2.43030 1.23525 1.54652 2.16901 IR INTENSITY: 0.00001 0.00091 0.00111 0.00026 0.00043 1 C X 0.05637378 -0.01764598 0.04397850 0.07007373 0.06598965 Y 0.01010598 0.02328549 -0.00661275 -0.02999442 -0.01277430 Z 0.03051370 0.04581449 0.05220938 0.05934548 0.05079135 2 C X -0.02693949 -0.07196972 -0.03182113 -0.01439940 0.00825847 Y 0.00974068 -0.01125093 -0.02850726 -0.02724383 0.03863456 Z -0.03630051 0.00148888 -0.01545722 -0.01031203 -0.00115487 3 C X -0.08393105 -0.00945452 -0.00002908 0.00027083 -0.06252657 Y 0.01219110 0.00066068 -0.00952018 -0.01522390 -0.00000089 Z -0.02347368 0.00286526 0.00019227 0.00005064 -0.04453694 4 C X -0.01840153 -0.07557582 0.02925208 0.01357438 0.00817266 Y 0.01017315 0.01435954 -0.02767163 -0.02731194 -0.03828967 Z -0.03164411 0.00025537 0.01540072 0.01014492 -0.00168789 5 C X 0.06469762 -0.01725381 -0.04472539 -0.07028921 0.06560082 Y 0.01083404 -0.02202473 -0.00742426 -0.03057582 0.01254455 Z 0.03485588 0.04819161 -0.05045645 -0.05921839 0.05033953 6 C X 0.11898870 0.10829782 0.00215732 0.00094003 -0.07613648 Y 0.00842417 -0.00034814 0.03574610 0.02144772 -0.00009574 Z 0.01996875 0.04795849 0.00092297 0.00007463 0.06776695 7 H X 0.09666857 -0.04583827 0.13094368 0.18064227 0.18415365 Y 0.00880875 -0.00487498 0.02771987 0.01098262 0.01070010 Z 0.01691865 0.01263395 0.07770222 0.08782532 0.05198223 8 H X 0.03194373 -0.04177467 0.02458812 0.05244896 0.06251139 Y 0.01327786 0.10971935 -0.08208226 -0.12863402 -0.13868801 Z 0.10283915 0.09873932 0.12283796 0.12345064 0.07828640 9 H X -0.00058569 -0.06328012 -0.00939271 0.01164655 0.03275571 Y 0.00576528 -0.08290154 -0.09388608 -0.06411164 0.12896085 Z -0.10848214 -0.03133518 -0.08604877 -0.08532680 -0.05378935 10 H X -0.07281994 -0.14569224 -0.12501852 -0.08298516 0.04358308 Y 0.01159870 0.00530644 -0.01545720 -0.01765029 -0.00462020 Z -0.02744802 -0.00392023 -0.01167718 -0.00699033 0.05243733 11 H X -0.13569198 0.05492248 0.00145061 0.00058793 -0.04672152 Y 0.01069276 0.00146935 -0.01624891 -0.04160026 -0.00018676 Z -0.08144703 0.07469576 0.00178267 0.00040616 -0.02818560 12 C X -0.13991704 0.07102377 0.00189189 0.00041412 -0.02489145 Y 0.01774343 -0.00211192 0.04621133 0.10095687 0.00055121 Z 0.06949367 -0.12956876 -0.00295045 -0.00029288 -0.12087430 13 H X 0.00815328 -0.06586211 0.00698981 -0.01257792 0.03254450 Y 0.00548955 0.09078230 -0.08999784 -0.06281016 -0.12848917 Z -0.10329279 -0.03594212 0.08511438 0.08530929 -0.05419956 14 H X -0.05800368 -0.15503932 0.11921302 0.08111720 0.04308937 Y 0.01188399 -0.00337541 -0.01550093 -0.01805613 0.00459600 Z -0.01914815 -0.00542533 0.01123224 0.00660482 0.05153013 15 H X 0.11011456 -0.04168666 -0.13335827 -0.18178658 0.18310128 Y 0.00873661 0.00467699 0.02802151 0.01097961 -0.01077992 Z 0.02481923 0.01606005 -0.07708736 -0.08826846 0.05151194 16 H X 0.04070260 -0.04245052 -0.02626394 -0.05302882 0.06208127 Y 0.01521222 -0.10575347 -0.08687569 -0.13107336 0.13771544 Z 0.10714304 0.10468826 -0.11917847 -0.12260552 0.07781573 17 H X 0.14895162 0.16899423 0.00328786 0.00136644 -0.16134476 Y 0.00429188 -0.00119043 0.10249327 0.11241823 0.00010628 Z -0.04975682 -0.09307712 -0.00172685 -0.00094231 0.26391104 18 H X 0.17683946 0.22077099 0.00413678 0.00163847 -0.23525589 Y 0.00945014 -0.00077902 0.03252482 0.01051262 0.00010023 Z 0.06888837 0.14268001 0.00257719 0.00064170 -0.06595230 19 H X -0.18310140 0.13901311 -0.17201773 0.22496238 0.02726525 Y 0.01965282 -0.00662395 0.28758872 -0.03152471 -0.00061924 Z 0.07643218 -0.14223436 0.34783670 -0.20626918 -0.12814623 20 H X -0.09358339 0.00551800 0.00027380 0.00027814 -0.07349214 Y 0.01802462 0.00452268 -0.38964820 0.47413667 0.00137094 Z 0.13149866 -0.21385119 -0.00511327 -0.00041136 -0.18166471 21 H X -0.18744097 0.13508752 0.17906680 -0.22387531 0.02604863 Y 0.01963604 -0.00656786 0.28769878 -0.03157647 0.00137592 Z 0.07154992 -0.12950852 -0.35403139 0.20561943 -0.12749159 TRANS. SAYVETZ X -0.46832362 -0.02729675 0.01238011 0.00745163 -0.00466396 Y 1.11434365 0.03528484 0.00282108 -0.00263129 0.00839102 Z 0.97312583 -0.00334300 -0.00749047 -0.00345581 -0.00432218 TOTAL 1.55179337 0.04473598 0.01474221 0.00862515 0.01052820 ROT. SAYVETZ X 0.94130551 -0.08832139 -0.08415163 0.08464056 0.00385941 Y 26.26840775 0.22450245 -0.05275694 0.01708280 0.04362981 Z -0.88553214 0.22472984 -0.05757670 0.00268739 0.01383519 TOTAL 26.30018002 0.32970520 0.11480361 0.08638905 0.04593330 11 12 13 14 15 FREQUENCY: 369.35 394.63 447.67 474.04 607.46 REDUCED MASS: 1.87717 1.76971 2.89459 1.87365 1.81821 IR INTENSITY: 0.00042 0.00423 0.00023 0.00268 0.03270 1 C X -0.03070539 0.03033003 -0.04766227 -0.01595203 0.03800278 Y -0.04101371 -0.06423516 -0.06743389 -0.08096933 -0.00392998 Z 0.02830639 0.02066282 0.05971939 0.00134964 -0.02199727 2 C X 0.04270813 -0.04651344 -0.07893403 0.01004912 0.04145353 Y 0.00538759 -0.07059257 0.08359199 -0.01074291 -0.07106359 Z 0.09223293 -0.03896473 0.02963347 0.04358113 0.01822433 3 C X 0.00059828 0.03525209 -0.00022974 -0.06647904 -0.08261571 Y -0.04904674 0.00154486 0.08346586 -0.00014284 -0.00036371 Z 0.00069992 0.04120455 -0.00015747 0.06110830 0.11064940 4 C X -0.04421528 -0.04373104 0.07969603 0.00999121 0.04140993 Y 0.00709361 0.07196530 0.08204905 0.01033009 0.07126502 Z -0.09318322 -0.03724149 -0.02877621 0.04377290 0.01775148 5 C X 0.03116959 0.03025084 0.04672635 -0.01576978 0.03785011 Y -0.03901609 0.06405706 -0.06853723 0.08112295 0.00413530 Z -0.02811889 0.02025584 -0.06048233 0.00112469 -0.02205314 6 C X -0.00053934 -0.04725103 0.00048287 0.02316591 0.02016746 Y -0.03252270 0.00008908 -0.04959279 0.00032590 -0.00005251 Z -0.00082502 -0.04460335 0.00016742 -0.11698751 -0.01072943 7 H X -0.05855988 0.17527610 0.11605686 0.10044405 -0.21345322 Y -0.04198383 0.00891247 -0.06135906 0.00551853 -0.03634439 Z 0.03469464 0.08708374 0.02189746 0.09501140 0.00121620 8 H X -0.01416376 0.01372874 -0.07484358 -0.01697121 0.07289679 Y -0.02771325 -0.21988378 -0.16008638 -0.21161598 0.18567850 Z -0.02270744 0.09708912 0.15918587 0.02950313 -0.16466854 9 H X 0.01752312 -0.02426864 -0.09040212 -0.00728180 0.07339530 Y 0.18044355 -0.26145506 0.08362802 0.14938008 -0.12370182 Z 0.18758487 -0.12667727 0.06379353 0.11431262 -0.08019854 10 H X 0.23370567 -0.22411602 -0.02180914 0.19382760 -0.05448316 Y -0.05509843 0.01325715 0.10886571 -0.02576067 -0.01214425 Z 0.13204524 -0.11700288 -0.02115756 0.02049028 -0.04306934 11 H X 0.00086120 0.05086504 0.00003667 -0.05309549 -0.13620583 Y -0.09655250 0.00102347 -0.02815323 -0.00019427 -0.00059986 Z 0.00104770 0.05914400 0.00014396 0.07411289 0.04872853 12 C X 0.00081504 0.05107192 -0.00016333 -0.01588368 -0.04887865 Y 0.10443130 -0.00180886 -0.03065922 -0.00012588 -0.00014168 Z 0.00078164 0.03665658 -0.00069509 -0.03910356 -0.02188355 13 H X -0.01835439 -0.02196964 0.09067712 -0.00713726 0.07330321 Y 0.18801944 0.25769556 0.07889644 -0.14981870 0.12444389 Z -0.19122639 -0.12275333 -0.06125012 0.11388619 -0.08048943 14 H X -0.24002169 -0.21662999 0.02656689 0.19407348 -0.05444147 Y -0.05586640 -0.00941676 0.10848943 0.02548566 0.01220821 Z -0.13543082 -0.11284961 0.02296070 0.02072581 -0.04370369 15 H X 0.06299581 0.17106065 -0.12066763 0.10000155 -0.21342528 Y -0.04202920 -0.00887361 -0.06106534 -0.00493573 0.03636665 Z -0.03269013 0.08753864 -0.02376036 0.09429924 0.00148160 16 H X 0.01420435 0.01453889 0.07412416 -0.01670396 0.07253136 Y -0.02147109 0.21712950 -0.16492972 0.21110766 -0.18568738 Z 0.02503932 0.09350467 -0.16105709 0.02902245 -0.16408921 17 H X -0.00071493 -0.08180878 0.00059078 0.11456888 -0.05859365 Y -0.07011681 0.00009666 -0.08315754 0.00020738 -0.00020730 Z -0.00036683 0.03761606 -0.00002158 -0.32220152 0.16925635 18 H X -0.00063812 -0.10138934 0.00085005 0.21225813 -0.13257414 Y 0.03517058 0.00007339 0.06288964 0.00049197 -0.00000190 Z -0.00088869 -0.08960283 0.00043424 0.04177405 -0.13866627 19 H X 0.09275732 0.03877363 -0.09943597 0.06377230 0.10982050 Y 0.21784582 -0.00323957 -0.09735650 -0.00266336 -0.00835522 Z 0.14774020 0.03657500 -0.08289371 -0.05119066 -0.05038183 20 H X 0.00131782 0.06137410 -0.00010261 -0.09362030 -0.20833655 Y 0.09755139 -0.00176295 -0.08511375 0.00049675 0.00085214 Z 0.00149637 0.05318290 -0.00062366 -0.14014796 -0.23553691 21 H X -0.09207088 0.04300891 0.09919960 0.06317519 0.10820052 Y 0.21782194 -0.00510542 -0.09760712 0.00194222 0.00803630 Z -0.14603899 0.04266847 0.08169373 -0.05043591 -0.05024694 TRANS. SAYVETZ X -0.00319499 0.01056150 -0.00016190 0.00340186 0.00291512 Y -0.00610337 0.00059701 -0.00455328 -0.00278575 -0.00126598 Z -0.00097360 0.00135910 -0.00774943 0.00785034 0.00267609 TOTAL 0.00695751 0.01066531 0.00898956 0.00899783 0.00415476 ROT. SAYVETZ X -0.06415871 -0.01617497 -0.00814993 -0.04240515 -0.03355993 Y -0.00127933 -0.04256036 -0.05321589 -0.02044597 -0.01879518 Z -0.01084090 0.00171453 -0.02011544 -0.01376176 0.00255983 TOTAL 0.06508073 0.04556263 0.05747159 0.04904712 0.03854971 16 17 18 19 20 FREQUENCY: 775.84 794.54 845.84 864.19 879.75 REDUCED MASS: 3.12804 1.45226 1.53441 2.21218 2.20190 IR INTENSITY: 0.00401 0.00456 0.01877 0.04635 0.02858 1 C X 0.02956852 -0.02968137 0.00545401 0.03051278 0.05390027 Y 0.04660974 0.03459292 0.07042445 0.08121944 0.04671908 Z -0.04394183 -0.06297711 0.00615011 0.00399084 -0.05065622 2 C X -0.05256712 -0.03398161 0.04911229 -0.03444672 -0.04869171 Y 0.09771493 -0.02340039 0.03409312 -0.02071594 0.06765876 Z -0.01658801 -0.06111266 0.03532172 0.05907658 0.05889509 3 C X -0.06828990 0.00137466 0.01802797 0.02528877 -0.00032443 Y -0.00083241 -0.05255045 0.00107328 -0.00115910 -0.07907718 Z 0.09816961 -0.00188461 0.00703590 -0.01825424 0.00052939 4 C X -0.05113142 0.03583485 0.04805878 -0.03207858 0.05037932 Y -0.09900730 -0.01959694 -0.03569362 0.02193010 0.06557712 Z -0.01375905 0.06122992 0.03655013 0.05859909 -0.05926627 5 C X 0.03094009 0.02855172 0.00689296 0.02840370 -0.05461181 Y -0.04523727 0.03700103 -0.07146414 -0.08018081 0.04680464 Z -0.04141992 0.06471581 0.00514712 0.00528897 0.05053889 6 C X 0.01466788 -0.00030326 -0.08883161 0.03904243 -0.00135129 Y 0.00098385 0.04176311 0.00079119 -0.00091587 -0.07469313 Z -0.03685715 0.00129092 -0.02176613 -0.14251305 0.00104053 7 H X 0.12966638 0.28179515 0.08507196 0.05238102 0.14200814 Y 0.04078800 0.14843964 0.10896466 0.17006463 0.00786126 Z -0.08493015 0.01687040 0.03881599 0.12440593 -0.13387071 8 H X 0.01089170 -0.08363506 0.05697227 0.00266166 0.05661181 Y -0.00432502 -0.23249679 -0.11007838 0.06328392 -0.02235180 Z 0.02234884 0.15058453 -0.11307641 0.09368230 -0.04277104 9 H X -0.04162728 -0.09333555 0.08765304 -0.05180029 -0.03029777 Y 0.11566154 0.19987167 -0.19657640 -0.01083044 -0.04143617 Z -0.04652444 0.13669717 -0.10747243 0.11041137 -0.00953461 10 H X -0.04668047 0.23290739 -0.25119121 -0.03201555 -0.19148217 Y 0.12158932 -0.12746309 0.06237357 -0.07602960 0.05616039 Z -0.04848004 0.02501269 0.06884811 0.14189678 0.11153275 11 H X -0.07321557 0.00120445 -0.05007446 0.08912432 -0.00101088 Y 0.00052990 0.00559210 0.00339439 -0.00383777 -0.26701543 Z 0.09413048 -0.00212959 -0.06891468 0.05627655 -0.00018661 12 C X 0.07040028 -0.00139951 -0.04739019 -0.02382572 -0.00004071 Y -0.00017244 -0.00729520 0.00047172 -0.00013209 -0.03673302 Z 0.07707668 -0.00137997 -0.01684833 -0.03597580 0.00029808 13 H X -0.03781787 0.09474381 0.08711650 -0.04944819 0.03350848 Y -0.10751239 0.20405609 0.19734983 0.01517225 -0.03845572 Z -0.05149175 -0.13512279 -0.10780250 0.10944051 0.00395533 14 H X -0.05669486 -0.23077401 -0.25545287 -0.03263208 0.18677074 Y -0.12681654 -0.12262035 -0.06384509 0.07488927 0.05188273 Z -0.04860191 -0.02383826 0.07101682 0.13867557 -0.11342971 15 H X 0.11975779 -0.28698959 0.08631331 0.05003623 -0.14051701 Y -0.03469577 0.15137187 -0.10859980 -0.17097370 0.00891945 Z -0.08623095 -0.01455962 0.03582049 0.12873017 0.13159456 16 H X 0.01437897 0.08321811 0.05869504 0.00166423 -0.05543789 Y -0.00389638 -0.23294747 0.10940965 -0.05922635 -0.01742851 Z 0.01671169 -0.15162552 -0.11485883 0.09256473 0.03810088 17 H X -0.01897267 0.00048524 0.06421769 -0.07198173 0.00182993 Y -0.00096482 -0.07616632 0.00088560 0.00113678 -0.08583217 Z 0.03844468 -0.00047417 -0.36578028 0.10795804 -0.00576998 18 H X -0.05688216 0.00107263 0.20254354 -0.16907450 0.00447301 Y -0.00053712 -0.04560765 0.00248847 -0.00422344 -0.24703151 Z -0.09925590 0.00250349 0.21986349 -0.31974996 0.00591650 19 H X 0.21007793 0.02122501 0.01759419 -0.12268540 0.13963105 Y -0.00544791 0.00076084 -0.00726877 0.00779431 0.05215232 Z 0.05756752 0.00818497 -0.03584647 -0.01507303 0.10853724 20 H X -0.05159599 0.00076658 -0.11060108 0.06008128 -0.00070527 Y -0.00050728 0.00335886 -0.00100152 -0.00032400 0.06170135 Z -0.08806954 0.00149728 -0.10213319 0.07905366 -0.00074912 21 H X 0.20976389 -0.02926039 0.02117106 -0.12401574 -0.13785815 Y 0.00541142 0.00069556 0.00601023 -0.00686035 0.05244076 Z 0.05705931 -0.01038603 -0.03317914 -0.01664372 -0.10853890 TRANS. SAYVETZ X -0.00345646 -0.00188189 -0.00329789 -0.00605679 -0.00130126 Y -0.00001953 0.00205044 -0.00011416 0.00058457 0.00328980 Z 0.00274998 0.00182726 -0.00042282 0.00068501 0.00122149 TOTAL 0.00441700 0.00332937 0.00332685 0.00612337 0.00374273 ROT. SAYVETZ X 0.00487511 -0.00038940 0.00646620 0.01429896 -0.00439715 Y 0.01549773 0.01344210 0.00439983 -0.00422952 0.00300894 Z -0.01238684 0.00233884 0.00324818 0.00311586 -0.00398289 TOTAL 0.02042988 0.01364961 0.00846882 0.01523344 0.00665222 21 22 23 24 25 FREQUENCY: 940.77 976.92 1001.29 1006.01 1059.14 REDUCED MASS: 1.37650 1.66873 1.52268 1.75056 2.08060 IR INTENSITY: 0.00987 0.02421 0.04903 0.00554 0.02556 1 C X 0.06726170 -0.03274607 -0.01385270 -0.02211618 0.04488169 Y -0.00758163 0.06898053 -0.03885375 -0.00260811 0.04096947 Z 0.01537254 0.01259276 0.01834234 -0.06134179 -0.07355896 2 C X -0.07596407 0.02294452 -0.00368286 0.00567235 -0.03653800 Y -0.00836000 -0.07054701 0.04759567 0.01197748 -0.07611649 Z -0.02729457 -0.05499800 -0.06142434 0.01773226 0.00908189 3 C X 0.00022416 -0.01453233 0.00154303 0.09583537 -0.05419376 Y -0.01583114 -0.00032771 -0.05158291 0.00095325 -0.00007179 Z 0.00027312 -0.03137718 0.00138419 0.05824890 0.03965176 4 C X 0.07630078 0.02383539 0.00370496 0.00503291 -0.03664267 Y -0.00927977 0.07115688 0.04726286 -0.01344138 0.07605191 Z 0.02725607 -0.05489437 0.06187960 0.01552309 0.00907721 5 C X -0.06744848 -0.03327875 0.01348808 -0.02222552 0.04501885 Y -0.00539258 -0.06922773 -0.03903345 0.00431936 -0.04056903 Z -0.01596455 0.01226281 -0.02057628 -0.06085001 -0.07405358 6 C X -0.00013342 -0.01389850 0.00040628 0.05019227 -0.03917265 Y -0.01936051 -0.00012115 0.04627510 -0.00105058 -0.00034698 Z 0.00118423 0.01896848 0.00123114 0.05391619 0.08210286 7 H X -0.14044074 0.09750085 -0.05288567 0.21489928 0.13795287 Y -0.12255162 0.15184410 -0.11547467 -0.03980019 0.00115343 Z -0.09608051 0.09952191 -0.08538705 -0.18049059 -0.15615020 8 H X 0.03210664 -0.07785822 -0.03519045 -0.07523304 0.06242324 Y 0.28805383 -0.03273541 0.09201984 -0.09667864 -0.09367383 Z 0.05654577 0.16716919 0.05411950 0.12356040 -0.09960909 9 H X -0.07774037 -0.02013932 -0.01118185 -0.08139979 -0.04400516 Y 0.26378905 0.03528049 0.05869547 -0.17731183 0.07972564 Z 0.02370061 0.08150403 -0.03767397 0.23364815 0.05252168 10 H X 0.16651693 0.14238089 0.07145163 0.00083815 0.04699648 Y -0.10812647 -0.14317206 0.10042084 0.06710894 -0.18944824 Z 0.05889781 0.02059602 -0.15756138 -0.06038948 0.15479829 11 H X 0.00008596 -0.20314853 0.00165468 0.03460771 0.07181693 Y -0.14870131 -0.00150847 -0.04057427 0.00099698 -0.00010981 Z 0.00014545 -0.24751455 0.00156117 -0.01087230 0.18421342 12 C X -0.00033215 0.01431320 -0.00175350 -0.10212358 0.03103110 Y 0.02918130 -0.00012698 -0.09824939 0.00129503 0.00034429 Z -0.00005469 0.06974443 -0.00088577 -0.02740735 -0.02187721 13 H X 0.07825689 -0.01937400 0.00867301 -0.08235492 -0.04497742 Y 0.26548530 -0.03129256 0.06401166 0.17386393 -0.07822056 Z -0.02457302 0.08155939 0.04454032 0.23279514 0.05496341 14 H X -0.16761131 0.14118594 -0.07122143 0.00448091 0.04777865 Y -0.11100469 0.14242761 0.09760540 -0.06933445 0.18833432 Z -0.06152844 0.01930605 0.15442135 -0.06485714 0.15327756 15 H X 0.14011806 0.09794285 0.06065746 0.21307979 0.13788729 Y -0.11795370 -0.15393340 -0.11430927 0.04521473 -0.00033836 Z 0.09208023 0.10175676 0.07893412 -0.18513854 -0.15721168 16 H X -0.03165017 -0.07819077 0.03335632 -0.07618288 0.06222299 Y 0.29004940 0.03477860 0.09565921 0.09224057 0.09287384 Z -0.05904393 0.16655724 -0.05085839 0.12527588 -0.09942760 17 H X 0.00079163 -0.00472981 0.00024085 0.00141088 0.04293787 Y 0.29150794 0.00120405 0.20287778 -0.00492178 -0.00169349 Z -0.00073400 -0.00506505 0.00157825 0.16157902 -0.09986158 18 H X 0.00149839 0.00020398 -0.00060387 -0.05682405 0.09134854 Y -0.16959846 -0.00051700 0.21315826 -0.00392952 -0.00042435 Z 0.00253280 0.03161405 0.00036451 -0.03577367 0.18795504 19 H X -0.13069374 0.25386748 0.32130089 -0.01100435 -0.10660193 Y -0.05050739 -0.02591515 0.10421459 -0.01741424 0.01944766 Z -0.09462185 0.00763810 0.24122833 -0.06716888 0.02153236 20 H X -0.00067943 -0.18518321 -0.00227641 -0.20503576 0.14196917 Y -0.08272701 0.00032678 0.16930854 -0.00233359 -0.00062604 Z -0.00062075 -0.20298265 -0.00140246 -0.16241517 0.13140764 21 H X 0.13074300 0.25278655 -0.32438183 -0.00218034 -0.10442880 Y -0.05039283 0.02600513 0.10426740 0.01467708 -0.02039187 Z 0.09422868 0.00721103 -0.24327737 -0.06081760 0.02341064 TRANS. SAYVETZ X 0.00021406 0.00000249 -0.00217035 0.00136697 0.00018694 Y 0.00125202 0.00025660 0.00092460 -0.00041915 -0.00028169 Z 0.00012353 -0.00096809 0.00000213 -0.00082646 -0.00033945 TOTAL 0.00127618 0.00100152 0.00235909 0.00165146 0.00047909 ROT. SAYVETZ X 0.00043330 -0.00845672 -0.00789674 -0.00558177 -0.00429068 Y 0.00667813 -0.00291941 0.00104585 0.00256757 0.00160804 Z -0.00270496 0.00474351 -0.00178187 -0.00022349 -0.00011319 TOTAL 0.00721817 0.01012620 0.00816256 0.00614805 0.00458351 26 27 28 29 30 FREQUENCY: 1081.30 1088.17 1123.81 1139.31 1192.06 REDUCED MASS: 1.32052 1.64152 1.49212 1.07221 2.27208 IR INTENSITY: 0.00053 0.02576 0.00253 0.00341 0.00413 1 C X -0.00105563 0.02372430 -0.01231928 0.00754314 0.07476860 Y -0.04083407 -0.05284600 0.04143945 -0.01824800 -0.00289889 Z -0.03776129 -0.01624505 0.07151131 -0.02745628 0.03124719 2 C X -0.01479993 -0.03740523 0.00606380 -0.00896716 -0.06693161 Y 0.02153588 0.00542232 0.02249388 -0.00869510 -0.00137095 Z -0.00116403 0.06118082 -0.05562454 0.02483891 -0.03346011 3 C X 0.00007475 0.00186643 0.00037196 -0.00022459 0.11543998 Y -0.05961565 -0.00141240 -0.04021730 0.01876149 -0.00139376 Z 0.00296153 -0.11535182 -0.00085869 -0.00003911 0.01497088 4 C X 0.01676931 -0.03659041 -0.00655668 0.00916305 -0.06881555 Y 0.02144606 -0.00399885 0.02194953 -0.00844354 0.00237631 Z -0.00164392 0.06069144 0.05598923 -0.02484646 -0.03344723 5 C X -0.00040935 0.02364578 0.01270437 -0.00772372 0.07573856 Y -0.04342753 0.05012171 0.04230157 -0.01844288 0.00337597 Z 0.03846788 -0.01366864 -0.07075771 0.02731853 0.03118165 6 C X -0.00042891 0.02196347 -0.00009707 0.00003811 -0.08017248 Y 0.09182706 0.00264999 -0.08082777 0.03567847 -0.00032885 Z 0.00037986 -0.01562598 -0.00055156 0.00019718 -0.01975301 7 H X -0.00505793 -0.00103003 -0.09795374 -0.11056897 -0.10612590 Y -0.05080198 -0.15523747 0.11828986 0.18096516 -0.04305498 Z -0.05368620 -0.15848626 0.20862845 0.29767226 0.01912598 8 H X 0.08639234 0.05476836 0.02486538 0.00097727 0.09035275 Y -0.16873205 -0.01885681 0.00957553 -0.00937096 0.16189673 Z -0.27736167 -0.11760157 -0.03506043 -0.00929448 -0.05262098 9 H X 0.06025139 -0.03910280 0.10519106 -0.01005062 -0.09744410 Y 0.11828903 -0.04949397 0.22591872 -0.02718937 0.10999307 Z -0.19770159 0.05553133 -0.29750022 0.02460521 0.08003817 10 H X -0.02557998 -0.15503467 0.00761007 0.12497373 0.12864314 Y 0.01892347 -0.12474654 -0.04420499 0.21678213 -0.02329222 Z 0.00125035 0.27513281 0.04156751 -0.33633895 -0.04516624 11 H X 0.00344331 -0.14229733 -0.00003300 -0.00057444 0.18492643 Y -0.38363015 -0.00987795 -0.07169258 -0.40133202 -0.00528537 Z 0.00663468 -0.27479163 -0.00121262 -0.00051267 0.09387494 12 C X -0.00061029 0.01720877 -0.00002017 0.00012812 -0.06799541 Y 0.04068764 0.00070932 -0.01176453 -0.00162656 0.00098151 Z -0.00164887 0.06074968 0.00057182 -0.00007538 0.02948860 13 H X -0.05832239 -0.04120895 -0.10546341 0.01064625 -0.09839090 Y 0.11694654 0.05233259 0.22570701 -0.02734230 -0.11533690 Z 0.19538953 0.06286379 0.29725680 -0.02562089 0.07860369 14 H X 0.03261689 -0.15302912 -0.00943141 -0.12491126 0.12902770 Y 0.01209038 0.12754935 -0.04399680 0.21761347 0.02737873 Z -0.01493464 0.27642107 -0.03982651 0.33724432 -0.04103771 15 H X 0.00597298 -0.00268123 0.09630914 0.11048019 -0.10928998 Y -0.05814748 0.15060646 0.11973565 0.18028349 0.04098434 Z 0.06064195 -0.15260103 -0.20820658 -0.29701257 0.02391700 16 H X -0.08944735 0.05096351 -0.02371548 -0.00108833 0.09355379 Y -0.16919268 0.01054492 0.00862366 -0.00854258 -0.15951596 Z 0.28347441 -0.10476176 0.03308974 0.00919409 -0.05917813 17 H X 0.00013032 0.00134815 -0.00023033 0.00011505 -0.00115855 Y -0.02933043 0.00124567 -0.42589628 0.05767210 0.00199198 Z -0.00100410 0.03247027 -0.00017284 -0.00002671 -0.19015675 18 H X -0.00028516 -0.01619120 0.00019511 -0.00008674 0.07660246 Y 0.40003439 0.01111922 -0.07836058 -0.37465491 -0.00037727 Z 0.00055426 -0.04844176 -0.00037386 0.00010948 0.10858523 19 H X -0.14340852 0.18907829 0.02533185 0.00068069 0.06854245 Y -0.04450416 -0.02501309 0.00261201 0.00446512 -0.03715347 Z -0.09958324 0.00606889 0.01775275 0.00870067 -0.04292692 20 H X 0.00283626 -0.11152069 -0.00135304 0.00048251 -0.21892927 Y -0.09263812 -0.00184377 0.00705763 -0.00214888 -0.00221759 Z 0.00313685 -0.12004666 -0.00130982 0.00043407 -0.17533631 21 H X 0.13357716 0.19391917 -0.02272923 -0.00076303 0.07300270 Y -0.04574983 0.02371862 0.00311297 0.00432158 0.03589306 Z 0.09888016 0.00931885 -0.01765727 -0.00856745 -0.03910097 TRANS. SAYVETZ X -0.00237700 -0.00040741 0.00034517 -0.00020188 -0.00063303 Y 0.00004396 -0.00026202 0.00142169 -0.00058131 0.00073679 Z 0.00082929 -0.00018425 0.00030983 -0.00016031 -0.00053228 TOTAL 0.00251789 0.00051826 0.00149544 0.00063590 0.00110766 ROT. SAYVETZ X 0.00372086 0.00844929 0.00263534 0.00063489 -0.00056568 Y -0.00358677 0.00055802 0.00004512 0.00186365 0.00009589 Z -0.00154218 0.00548636 0.00244212 -0.00336047 -0.00135067 TOTAL 0.00539333 0.01008970 0.00359319 0.00389475 0.00146748 31 32 33 34 35 FREQUENCY: 1207.83 1283.63 1306.13 1312.43 1353.00 REDUCED MASS: 1.62897 1.28984 1.24074 1.20879 1.34746 IR INTENSITY: 0.04723 0.01037 0.01840 0.00858 0.00083 1 C X -0.04072120 0.04277758 0.05849648 -0.03578441 0.01327141 Y 0.02684525 -0.00479256 0.04169827 0.00167968 -0.01618136 Z 0.01542179 0.02021475 0.02875086 0.03394915 -0.05656007 2 C X 0.07172929 0.02328714 -0.01625598 0.03777290 0.02427984 Y 0.02832737 0.00565478 -0.03344151 -0.00110819 0.00393415 Z -0.01875573 -0.00732232 -0.00748033 -0.03416966 -0.02104058 3 C X -0.00156694 -0.05564311 -0.00023530 0.01844755 -0.00000614 Y -0.10594951 -0.00047142 0.03694031 0.00004382 0.08593537 Z -0.00031624 0.02051999 0.00011885 0.03905818 0.00015432 4 C X -0.06988604 0.02303353 0.01658409 0.03771390 -0.02421348 Y 0.02836689 -0.00530553 -0.03357124 0.00101652 0.00396827 Z 0.01978899 -0.00728960 0.00705286 -0.03395373 0.02097389 5 C X 0.03836134 0.04314398 -0.05834599 -0.03572921 -0.01297784 Y 0.02663235 0.00479127 0.04164459 -0.00148535 -0.01596117 Z -0.01616615 0.01996687 -0.02873866 0.03359494 0.05630294 6 C X 0.00121656 -0.07877066 -0.00015950 -0.00917042 -0.00026700 Y -0.04262825 0.00007641 -0.02928404 -0.00004100 -0.07601278 Z 0.00027264 -0.04198516 -0.00001295 -0.04848729 -0.00009899 7 H X 0.11043370 0.01741608 0.04714782 0.08016663 -0.04770621 Y -0.05930353 -0.14440928 -0.04955834 -0.17414674 0.15005582 Z -0.15340791 -0.18038028 -0.10299658 -0.25652152 0.20434582 8 H X -0.13371541 -0.05422264 0.08037634 -0.09949468 -0.07074636 Y 0.10276711 0.25416480 0.08690115 0.09057895 0.08680869 Z 0.28548472 0.25644693 -0.03382355 0.19851638 0.17919124 9 H X 0.06728561 -0.07452895 -0.09723219 0.11761706 0.00631664 Y -0.11419813 -0.16385553 -0.09574819 0.10035421 -0.02939915 Z -0.02935271 0.23688702 0.22068065 -0.22956870 0.02491563 10 H X 0.00099612 0.01222644 0.14863207 -0.07644144 -0.08235496 Y 0.11370213 0.03722673 0.07147054 -0.18258191 -0.13474365 Z -0.13037525 -0.04877910 -0.19834933 0.25707766 0.20871325 11 H X -0.00184739 -0.25714439 -0.00039003 0.21328493 -0.00057678 Y -0.28250992 0.00049605 -0.19316174 -0.00035583 -0.39961015 Z -0.00050488 -0.20550048 -0.00006548 0.25529222 -0.00046456 12 C X 0.00086171 0.03591745 0.00018063 -0.02719755 0.00010498 Y 0.06483378 0.00016169 -0.00366995 -0.00000181 -0.02115403 Z -0.00016536 -0.03648995 -0.00009448 0.00829098 -0.00008142 13 H X -0.06410209 -0.07508075 0.09654955 0.11801087 -0.00618514 Y -0.11126485 0.16377604 -0.09503022 -0.10017738 -0.02906323 Z 0.02585788 0.23786420 -0.21857697 -0.23059886 -0.02523573 14 H X -0.00403249 0.01231315 -0.14946896 -0.07666527 0.08238065 Y 0.11181030 -0.03670963 0.07174765 0.18252579 -0.13414422 Z 0.12952516 -0.04851937 0.19886554 0.25745508 -0.20799674 15 H X -0.10653033 0.01723931 -0.04706323 0.08058063 0.04714721 Y -0.06071301 0.14436688 -0.04984051 0.17371505 0.15009106 Z 0.15266811 -0.18024358 0.10331989 -0.25598913 -0.20402893 16 H X 0.13128684 -0.05377623 -0.08052019 -0.09983233 0.07000354 Y 0.10798633 -0.25375422 0.08594354 -0.09102711 0.08509876 Z -0.28478712 0.25601065 0.03444408 0.19923204 -0.17683227 17 H X -0.00018380 -0.01793085 -0.00014475 -0.01836008 -0.00037839 Y 0.09604434 0.00030130 -0.50383219 0.00049235 0.16442422 Z 0.00335430 -0.17863835 0.00003468 -0.04184376 0.00020635 18 H X -0.00120657 0.03245028 0.00068324 -0.03327443 0.00070181 Y 0.02138851 -0.00214251 0.41161609 -0.00050178 0.40116625 Z -0.00167947 0.04873667 0.00073056 -0.06800561 0.00077318 19 H X -0.13471611 -0.05908460 0.00609850 0.01721037 0.01570514 Y -0.05015197 0.03922045 0.00489169 -0.00700729 0.01915167 Z -0.13591797 0.03257576 0.01027711 -0.00602500 0.04695414 20 H X 0.00245094 0.15654191 0.00035622 -0.07394822 0.00008437 Y -0.13855991 -0.00032911 0.00804557 0.00011698 0.07336347 Z 0.00197897 0.12610948 0.00016115 -0.05221303 -0.00004820 21 H X 0.13308134 -0.05856288 -0.00702710 0.01732637 -0.01639674 Y -0.05075251 -0.03954496 0.00477194 0.00693329 0.01873655 Z 0.13677924 0.03329859 -0.01004966 -0.00599319 -0.04637306 TRANS. SAYVETZ X -0.00086920 -0.00034000 0.00115478 0.00011408 0.00028031 Y 0.00092422 0.00017320 0.00012220 0.00015391 -0.00042085 Z 0.00057945 0.00026251 -0.00015778 0.00036832 -0.00004649 TOTAL 0.00139480 0.00046315 0.00117190 0.00041517 0.00050779 ROT. SAYVETZ X -0.00400272 -0.00117683 0.00063937 -0.00216260 0.00006207 Y 0.00233222 0.00075797 0.00182137 -0.00113121 0.00022641 Z -0.00105226 0.00080172 -0.00110647 -0.00047174 0.00020241 TOTAL 0.00475060 0.00161314 0.00222496 0.00248576 0.00030997 36 37 38 39 40 FREQUENCY: 1363.41 1368.80 1391.18 1392.00 1396.85 REDUCED MASS: 1.71401 1.54176 1.50428 1.49496 1.44602 IR INTENSITY: 0.00015 0.04156 0.00350 0.00280 0.00013 1 C X -0.02762369 -0.02525769 -0.00996076 0.02665088 0.02153711 Y 0.03786149 0.03003808 -0.00452741 -0.06445942 0.00885314 Z 0.00064680 0.06847315 0.02205368 -0.04791630 -0.04392865 2 C X -0.00003080 -0.02085597 0.02262581 0.00315578 -0.03465965 Y -0.07750711 -0.00808768 0.04855574 0.02274765 -0.01377471 Z 0.05786057 -0.02905230 -0.09765156 0.00412761 0.05565875 3 C X 0.00097959 0.06467983 -0.00631819 -0.00130495 0.00015277 Y 0.11252092 -0.00114570 0.00194078 -0.00628264 -0.07182492 Z 0.00167192 0.09201069 0.05544584 0.01872810 0.00090846 4 C X -0.00029577 -0.02104935 0.01921564 0.00996897 0.03503105 Y -0.07805220 0.00998758 -0.05127949 -0.00968055 -0.01499443 Z -0.05965540 -0.02735309 -0.07461490 -0.05990358 -0.05808462 5 C X 0.02730350 -0.02583444 0.00796950 -0.02729702 -0.02150056 Y 0.03776716 -0.03081263 0.04094312 -0.04965823 0.00929231 Z 0.00074924 0.06812239 -0.01116275 0.05120891 0.04440494 6 C X 0.00034038 0.02818203 0.01716075 0.00561342 0.00011741 Y -0.01097248 -0.00003120 -0.03388306 0.10796176 -0.08865448 Z -0.00042326 -0.03225772 0.00417733 0.00168217 -0.00010275 7 H X 0.11960092 0.06855465 -0.09650181 -0.03442338 0.00607138 Y -0.09280944 -0.10121475 0.07429401 -0.00069841 0.12759691 Z -0.22948081 -0.15490584 0.16535028 0.06305530 0.12679114 8 H X -0.04998721 0.09625946 0.06549027 -0.08722551 -0.00855525 Y -0.04181595 -0.11561021 -0.12148501 0.21030477 0.04850418 Z 0.08061208 -0.26031317 -0.18863988 0.24209503 0.05578530 9 H X 0.14098069 -0.01750379 -0.12515522 0.02481336 0.02842081 Y 0.18593253 0.10550604 -0.10962628 -0.01216087 0.12779693 Z -0.28683723 -0.01677758 0.27935197 -0.05810129 -0.11546549 10 H X 0.04814681 0.03008653 -0.10327118 -0.06039851 0.01763062 Y 0.01360715 -0.03832547 -0.16775278 -0.06575849 0.15090750 Z -0.08458293 0.00820736 0.25131560 0.14851618 -0.18849984 11 H X -0.00455676 -0.33822078 -0.00043479 -0.00189406 -0.00048007 Y -0.19815893 0.00131782 -0.04011183 0.10989173 0.44917079 Z -0.00471374 -0.36245753 0.06531287 0.01902534 0.00028384 12 C X 0.00036501 0.03140569 -0.02934420 -0.01023229 -0.00048992 Y -0.03633522 0.00042120 -0.00041862 0.00171539 0.01553682 Z -0.00065205 -0.03019583 -0.03380079 -0.01156745 -0.00037155 13 H X -0.14261256 -0.01364519 -0.08517670 -0.09165420 -0.03103399 Y 0.18320923 -0.10991150 0.09233839 0.05100800 0.13024773 Z 0.28893022 -0.02494366 0.18756421 0.20534265 0.12069168 14 H X -0.04913655 0.03190025 -0.11736393 -0.01003590 -0.01894229 Y 0.01676808 0.03751146 0.17076243 0.04492842 0.15592789 Z 0.08872771 0.00555564 0.28494900 0.02652254 0.19572858 15 H X -0.12038426 0.07167602 -0.09528114 -0.02917183 -0.00924308 Y -0.09153295 0.10315889 -0.06238346 -0.04445263 0.12687912 Z 0.22902407 -0.16023666 0.17199820 0.04593684 -0.12359037 16 H X 0.05213114 0.09478062 0.00187409 0.10846594 0.00952249 Y -0.03968397 0.11608485 -0.02659397 0.24192553 0.05047147 Z -0.08624105 -0.25774101 -0.01017638 -0.30488751 -0.05794167 17 H X -0.00065911 -0.01080308 -0.01341362 -0.00332562 -0.00017851 Y 0.08740272 -0.00045541 0.15740437 -0.49008494 0.17523695 Z 0.00180129 0.05004390 0.08842577 0.02639983 0.00100002 18 H X 0.00069644 -0.02182673 0.03290277 0.00878326 0.00079988 Y -0.02979790 0.00021147 0.01172756 -0.05340835 0.40538328 Z -0.00008149 -0.07673964 0.02331925 0.00623282 0.00060353 19 H X 0.02650473 -0.18921195 0.08919134 0.04630694 0.00157635 Y 0.02966384 0.00393261 0.08479423 0.02712334 -0.01457766 Z 0.07743589 -0.00993884 0.08590498 0.02223743 -0.03525681 20 H X 0.00040658 0.01383180 0.09514931 0.03239265 0.00133769 Y 0.12253762 -0.00144548 0.00529553 -0.01698014 -0.06481378 Z -0.00030356 -0.03800677 0.12699167 0.04349734 0.00182753 21 H X -0.03208470 -0.18846719 0.09871205 0.01877668 0.00110439 Y 0.02895604 -0.00465803 -0.08413366 -0.02995728 -0.01591742 Z -0.07702458 -0.00823533 0.08262775 0.03404975 0.03629506 TRANS. SAYVETZ X 0.00141910 -0.00026367 0.00092202 -0.00054759 0.00027350 Y -0.00096746 0.00050755 0.00038121 -0.00041344 0.00051700 Z -0.00038163 0.00025499 0.00028944 0.00030425 0.00021021 TOTAL 0.00175940 0.00062621 0.00103886 0.00075057 0.00062152 ROT. SAYVETZ X -0.00320633 -0.00121471 0.00120650 -0.00114571 -0.00388685 Y -0.00043333 0.00219922 0.00183271 0.00024273 0.00227222 Z -0.00074499 0.00137784 -0.00110371 -0.00272479 -0.00238163 TOTAL 0.00332014 0.00286540 0.00245614 0.00296581 0.00509340 41 42 43 44 45 FREQUENCY: 1408.16 1424.51 1489.21 1492.37 1497.95 REDUCED MASS: 1.41778 1.33933 1.08665 1.08772 1.07665 IR INTENSITY: 0.00964 0.23197 0.02706 0.03336 0.15902 1 C X -0.01565407 -0.00482767 0.01835859 -0.00799773 0.01964445 Y 0.04418173 -0.00165192 0.00755456 -0.00801267 0.02037080 Z 0.06977634 0.01871929 -0.00440238 0.00502355 0.00222249 2 C X 0.01224809 0.02614610 0.03820984 -0.02530362 0.00844800 Y -0.01615883 0.01038274 -0.03434018 0.03374110 0.00004242 Z -0.00617228 -0.02949385 -0.01345551 0.00142227 -0.01142269 3 C X -0.06323079 -0.05931058 0.00017706 -0.01019289 -0.00090632 Y 0.00075302 -0.00008691 0.00014871 0.00017666 0.00028811 Z -0.06418116 -0.03368552 -0.00009968 -0.00559276 0.01147678 4 C X 0.01234968 0.02626985 -0.03705576 -0.02659577 0.00907395 Y 0.01553462 -0.01013727 -0.03276712 -0.03507365 0.00065858 Z -0.00668833 -0.03010326 0.01360553 0.00187038 -0.01152404 5 C X -0.01567006 -0.00523684 -0.01792350 -0.00901279 0.01908145 Y -0.04438187 0.00045956 0.00722728 0.00899777 -0.01896454 Z 0.07023901 0.01976405 0.00427567 0.00513493 0.00220223 6 C X 0.01488611 0.00318578 -0.00015813 0.01043171 0.01894543 Y 0.00010274 0.00092639 0.01576934 0.00000791 -0.00062938 Z -0.03382022 -0.01059383 -0.00034225 0.04172025 0.05502064 7 H X 0.07117485 0.02722022 -0.17124610 0.08143394 -0.25050026 Y -0.12502278 -0.00270443 -0.06135253 0.03396146 -0.07173541 Z -0.20455048 0.00757539 -0.03643915 0.03563118 -0.03494609 8 H X 0.08804250 0.02563495 -0.01940010 0.01448520 -0.00880306 Y -0.11173066 0.00778044 -0.13650531 0.07044899 -0.23701410 Z -0.20769233 -0.06983923 0.10836174 -0.06624624 0.10327530 9 H X -0.04766821 -0.06409973 -0.04931408 0.02134350 -0.01903860 Y -0.12346100 -0.08454352 0.37138510 -0.32266543 0.05366178 Z 0.14706239 0.19499452 0.23686428 -0.14331667 0.06932479 10 H X 0.09142343 -0.06576004 -0.42101791 0.32377658 -0.07740099 Y 0.06979241 -0.00612536 0.11185519 -0.09827863 0.01237183 Z -0.16013426 0.02025279 -0.08414004 0.08326735 0.00140958 11 H X 0.22846512 0.14880848 -0.00001664 0.01374181 -0.01999549 Y -0.00103431 0.00120069 -0.02886312 -0.00063895 -0.00052625 Z 0.26064868 0.20534589 -0.00048131 0.02591717 -0.00935805 12 C X -0.04142730 0.09054610 -0.00052816 0.02329530 -0.00822091 Y -0.00018874 0.00001544 0.00960406 0.00019680 0.00006396 Z 0.00185263 0.07340368 0.00021938 -0.00956243 0.01663569 13 H X -0.04853916 -0.06491610 0.04831098 0.02296306 -0.01988780 Y 0.12473999 0.08522903 0.35595130 0.33515716 -0.06182140 Z 0.14874766 0.19691454 -0.22976453 -0.15121572 0.07359029 14 H X 0.09072429 -0.06501933 0.40530426 0.33766675 -0.08655112 Y -0.07039995 0.00617647 0.10644842 0.10205838 -0.01485815 Z -0.16050825 0.01917488 0.07948579 0.08647555 -0.00041088 15 H X 0.07028482 0.02833218 0.16880443 0.09152563 -0.24122709 Y 0.12539156 0.00257449 -0.06015248 -0.03735422 0.06960286 Z -0.20449844 0.00665543 0.03516501 0.03814112 -0.03313669 16 H X 0.08876502 0.02737837 0.01898264 0.01534914 -0.00817353 Y 0.11275063 -0.00481341 -0.13469325 -0.07937844 0.22755414 Z -0.20918666 -0.07440684 -0.10596531 -0.07211315 0.09889021 17 H X -0.01464747 -0.02093305 -0.00108001 0.14460645 0.21795754 Y -0.00047036 -0.00303725 -0.06225574 -0.00076209 0.00127850 Z 0.02818693 0.05273326 0.00194445 -0.29901813 -0.44370017 18 H X -0.01150989 0.03229227 0.00177042 -0.26559298 -0.39179791 Y 0.00046746 -0.00047444 -0.01364006 0.00017431 0.00091107 Z -0.05958392 0.01673559 0.00137544 -0.20340903 -0.31522116 19 H X 0.23063426 -0.34092495 0.07219161 -0.08022434 0.02612699 Y 0.04703111 -0.18443963 -0.01245191 0.11884589 -0.14303964 Z 0.05249600 -0.16088537 -0.02962032 0.17109773 -0.19255749 20 H X 0.08098473 -0.24068303 0.00229409 -0.09694275 0.06839878 Y 0.00068657 -0.00013759 -0.10954230 -0.00263555 -0.00110423 Z 0.14832125 -0.34978407 0.00363394 -0.15388414 0.10541163 21 H X 0.22999336 -0.34139669 -0.06822652 -0.08382209 0.02434132 Y -0.04659452 0.18434616 -0.00711962 -0.11925463 0.14294544 Z 0.05156647 -0.16066819 0.02195102 0.17220285 -0.19205060 TRANS. SAYVETZ X -0.00086839 0.00005379 0.00021744 0.00002840 0.00008664 Y 0.00027522 -0.00006399 -0.00007970 0.00008263 0.00001546 Z 0.00005844 0.00018026 -0.00000126 -0.00000431 -0.00016728 TOTAL 0.00091283 0.00019870 0.00023159 0.00008748 0.00018902 ROT. SAYVETZ X 0.00284084 0.00066946 0.00089818 0.00240948 0.00478750 Y 0.00147395 0.00048371 -0.00001237 0.00119384 0.00042105 Z 0.00100685 -0.00059453 0.00009446 0.00032969 -0.00090925 TOTAL 0.00335509 0.00101766 0.00090322 0.00270916 0.00489124 46 47 48 49 50 FREQUENCY: 1499.97 1516.80 1521.22 1525.82 3039.47 REDUCED MASS: 1.09052 1.08540 1.07217 1.06149 1.06648 IR INTENSITY: 0.22606 0.05861 0.28320 0.02597 0.26347 1 C X -0.03407190 0.01378939 0.02623275 0.01777265 -0.00285132 Y -0.03535238 0.02060601 0.03196115 0.01196062 0.00352230 Z 0.01407512 -0.00502033 -0.00509654 -0.00612840 -0.00283479 2 C X 0.01690748 -0.02299456 0.00056450 0.00113044 0.03101063 Y -0.01671437 0.02979592 -0.00068160 0.00987167 -0.02364578 Z -0.00863563 0.00270592 0.00421901 -0.00002520 -0.00221598 3 C X -0.00005905 -0.00478782 0.00229270 0.00001087 -0.03225812 Y -0.00735307 0.00019821 0.00057928 -0.03984854 -0.00003180 Z 0.00010905 0.02057588 -0.01737946 -0.00029693 0.02831877 4 C X -0.01681428 -0.02351629 0.00045411 -0.00138512 0.03135018 Y -0.01706365 -0.03021495 0.00029224 0.00964648 0.02398087 Z 0.00816624 0.00327757 0.00429829 0.00039256 -0.00224191 5 C X 0.03453353 0.01391506 0.02669108 -0.01664921 -0.00273010 Y -0.03575324 -0.02077939 -0.03229521 0.01040137 -0.00370819 Z -0.01404456 -0.00529043 -0.00525430 0.00588837 -0.00290199 6 C X 0.00036820 -0.00449326 -0.00006819 -0.00007264 -0.00084495 Y 0.00170042 0.00035184 0.00010241 0.00341651 0.00000059 Z 0.00106224 -0.03585448 -0.01946978 -0.00074381 0.00020069 7 H X 0.38272378 -0.18111780 -0.31172321 -0.17354635 0.01012509 Y 0.09818165 -0.04517515 -0.09532085 -0.04310608 -0.04445018 Z 0.06762307 -0.03949587 -0.07424880 -0.02154185 0.02867623 8 H X 0.03467646 -0.01190398 -0.02398965 -0.01856531 0.02572641 Y 0.34446293 -0.16588181 -0.29512193 -0.14102214 0.00301496 Z -0.20961104 0.08672560 0.16819704 0.10998471 0.00760614 9 H X -0.02165053 0.02369530 -0.00243146 -0.00876306 -0.43023543 Y 0.15814120 -0.25762333 0.00589034 -0.01187173 0.01114778 Z 0.10299872 -0.14164987 0.01012177 0.02013368 -0.16309769 10 H X -0.18059117 0.27694427 -0.00243910 -0.00271676 0.05895512 Y 0.04394729 -0.08285439 0.01846417 0.02630525 0.26671202 Z -0.04020828 0.07842518 -0.02159882 -0.02208625 0.18938010 11 H X 0.00004750 -0.05785619 0.03724990 0.00036746 0.38937275 Y -0.01534564 -0.00085347 -0.00105557 0.06190505 0.00002795 Z 0.00027047 -0.03158777 0.01940082 0.00014979 -0.34352719 12 C X 0.00007302 -0.00662496 0.02646748 0.00047533 0.00309715 Y -0.01682937 0.00021346 0.00094660 -0.04345403 0.00002288 Z 0.00010195 0.02263484 -0.02269732 -0.00034708 -0.00201993 13 H X 0.02109362 0.02423231 -0.00249734 0.00899922 -0.43529953 Y 0.15900567 0.26088228 -0.00431033 -0.00972068 -0.01123815 Z -0.10166036 -0.14405167 0.00987733 -0.02129277 -0.16506148 14 H X 0.18040618 0.28112704 -0.00110627 0.00530129 0.05971587 Y 0.04447991 0.08304096 -0.01891522 0.02614619 -0.27047336 Z 0.04120683 0.07861608 -0.02206876 0.02173564 0.19196250 15 H X -0.38912413 -0.18225444 -0.31630033 0.16059142 0.01068493 Y 0.09972801 0.04477976 0.09631353 -0.03931340 0.04674211 Z -0.06787536 -0.03911928 -0.07462662 0.01817060 0.03022431 16 H X -0.03485269 -0.01215731 -0.02460437 0.01761806 0.02375076 Y 0.35043111 0.16695834 0.29852505 -0.12862107 -0.00294939 Z 0.21192663 0.08783083 0.17146711 -0.10292123 0.00686363 17 H X 0.00369731 -0.12082965 -0.05140538 -0.00205542 0.00534987 Y 0.00573366 -0.00079975 0.00019124 -0.02924256 0.00001337 Z -0.00735270 0.24812216 0.10654612 0.00419307 0.00116177 18 H X -0.00677485 0.21911941 0.09810121 0.00388515 0.00271408 Y -0.03171300 -0.00079112 -0.00034839 0.01336060 0.00000526 Z -0.00532909 0.16214008 0.06373341 0.00269146 -0.00512431 19 H X -0.15460979 0.02688117 -0.09437171 -0.42715711 0.00080668 Y 0.01553961 -0.20047687 0.23100062 0.04913246 0.00258717 Z 0.05063464 -0.26741645 0.31632072 0.14102453 -0.00269272 20 H X -0.00004763 0.10437474 -0.17727092 -0.00301628 -0.04119854 Y 0.22657132 -0.00328852 -0.01309140 0.63719162 0.00003031 Z 0.00000171 0.15172050 -0.26426565 -0.00441674 0.03236960 21 H X 0.15379540 0.02252829 -0.11163885 0.42358592 0.00080617 Y 0.01712496 0.20010649 -0.23293560 0.04174241 -0.00285546 Z -0.05263162 -0.26610164 0.32192115 -0.13070928 -0.00285367 TRANS. SAYVETZ X -0.00005440 -0.00053618 -0.00051742 -0.00020490 0.00006181 Y -0.00023419 0.00006128 0.00006030 0.00035894 -0.00000836 Z -0.00007172 0.00022508 -0.00006604 0.00010792 0.00002662 TOTAL 0.00025089 0.00058473 0.00052509 0.00042716 0.00006782 ROT. SAYVETZ X -0.00040703 0.00094545 -0.00243528 -0.00072263 -0.00035903 Y 0.00062405 0.00210303 0.00037980 0.00084753 -0.00012279 Z 0.00118597 0.00002445 0.00048758 -0.00006598 0.00017949 TOTAL 0.00140058 0.00230591 0.00251248 0.00111573 0.00041975 51 52 53 54 55 FREQUENCY: 3041.99 3044.72 3056.18 3057.49 3060.60 REDUCED MASS: 1.06078 1.06309 1.04931 1.07199 1.06097 IR INTENSITY: 0.69975 0.67172 0.24124 1.89776 0.69553 1 C X 0.00331889 -0.00696139 0.02158843 0.01722983 0.03459878 Y -0.00388231 0.00332131 0.01590225 0.01931318 0.03046471 Z 0.00284191 -0.00579847 -0.00181189 -0.00451983 -0.00608139 2 C X -0.03810918 -0.00138587 -0.00998029 0.01227687 -0.00639432 Y 0.02813993 0.00122378 0.00264225 -0.01624584 -0.00509353 Z 0.00276513 -0.00025019 -0.00163418 -0.00470980 -0.00512947 3 C X 0.00025971 -0.00132976 -0.01722301 0.04072152 0.00032701 Y -0.00097957 -0.00003744 -0.00002726 0.00001236 -0.00082479 Z -0.00020964 0.00115946 0.01668294 -0.03641917 -0.00029744 4 C X 0.03786312 -0.00062335 -0.00965157 0.01218521 0.00701145 Y 0.02793956 -0.00061422 -0.00253328 0.01631918 -0.00479848 Z -0.00273169 -0.00034115 -0.00155500 -0.00481280 0.00516081 5 C X -0.00331515 -0.00694117 0.02106070 0.01749561 -0.03500772 Y -0.00363964 -0.00347475 -0.01545489 -0.01958637 0.03061787 Z -0.00266864 -0.00584654 -0.00172751 -0.00457173 0.00605523 6 C X -0.00040257 0.03771771 -0.00748737 -0.00747717 0.00012583 Y -0.00051843 -0.00002361 -0.00001393 0.00002987 -0.00122065 Z -0.00055381 0.05577740 0.00484356 0.00590454 0.00005601 7 H X -0.01133803 0.00992700 0.04305243 0.05297626 0.08324671 Y 0.05031343 -0.05252807 -0.17361731 -0.21794931 -0.33945312 Z -0.03168914 0.04053406 0.12216043 0.15017524 0.23934283 8 H X -0.02820629 0.07908007 -0.29923341 -0.26242094 -0.49370006 Y -0.00352441 0.00628729 -0.01231993 -0.00836275 -0.01593702 Z -0.00858192 0.02544518 -0.10521509 -0.09292934 -0.17402657 9 H X 0.52214576 0.01840999 0.12115053 -0.18052687 0.06270239 Y -0.01377831 -0.00047774 -0.00456975 0.00538624 -0.00475393 Z 0.19716006 0.00921103 0.04460810 -0.07004079 0.02202401 10 H X -0.07081975 -0.00415318 -0.00602749 0.03838608 0.01277028 Y -0.31668760 -0.01196729 -0.02514138 0.18364701 0.06739744 Z -0.22540074 -0.00752467 -0.01974916 0.12545608 0.04340509 11 H X -0.00299667 0.01462435 0.21438073 -0.48341760 -0.00401231 Y 0.00517817 0.00006086 0.00003290 -0.00002396 0.00198646 Z 0.00263827 -0.01241576 -0.19400914 0.43021168 0.00357834 12 C X 0.00001723 0.00065223 -0.02686490 -0.00304953 0.00009884 Y -0.00055441 -0.00000995 0.00002270 -0.00000829 0.00072645 Z 0.00007414 -0.00018190 -0.02452215 0.00920740 0.00012829 13 H X -0.51875181 0.00823972 0.11704431 -0.17962023 -0.07041908 Y -0.01368540 0.00019883 0.00438000 -0.00528595 -0.00503972 Z -0.19589266 0.00534106 0.04305665 -0.06972833 -0.02493974 14 H X 0.07028716 -0.00270754 -0.00586433 0.03858760 -0.01211708 Y -0.31442923 0.00545881 0.02470936 -0.18488221 0.06458206 Z 0.22374866 -0.00288396 -0.01935675 0.12628496 -0.04139351 15 H X 0.01062835 0.01036902 0.04176769 0.05370327 -0.08366957 Y 0.04704565 0.05449061 0.16830432 0.22095566 -0.34110714 Z 0.02935285 0.04184538 0.11841511 0.15230785 -0.24058101 16 H X 0.02868464 0.07810826 -0.29155728 -0.26637225 0.49899548 Y -0.00343052 -0.00628851 0.01207359 0.00843300 -0.01620517 Z 0.00880129 0.02508925 -0.10252242 -0.09432739 0.17590975 17 H X 0.00785270 -0.77210419 0.02725505 0.01801643 -0.00152748 Y 0.00212399 0.00004693 0.00000791 -0.00001041 0.00003204 Z 0.00319068 -0.31621514 0.01532324 0.01059357 -0.00069230 18 H X -0.00301259 0.31576785 0.06562814 0.07270265 -0.00011494 Y 0.00157006 0.00002644 0.00005005 -0.00002206 0.00527267 Z 0.00325644 -0.34028162 -0.07449870 -0.08396475 0.00017753 19 H X -0.00044044 -0.00004888 0.01467809 -0.00251611 -0.00088180 Y 0.00369725 0.00246749 -0.36693665 0.06255626 -0.00318863 Z -0.00305638 -0.00190833 0.25721270 -0.03999548 0.00269210 20 H X -0.00012064 -0.00700878 0.28302277 0.03876409 -0.00106722 Y -0.00046471 -0.00000873 0.00004221 -0.00000040 -0.00074943 Z 0.00006248 0.00546998 -0.22670336 -0.02876585 0.00084894 21 H X 0.00038996 -0.00003375 0.01466414 -0.00252173 0.00077309 Y 0.00236344 -0.00236735 0.36660181 -0.06250147 -0.00662263 Z 0.00214957 -0.00182050 0.25706000 -0.03998584 -0.00503970 TRANS. SAYVETZ X -0.00007943 0.00004236 -0.00007453 0.00000071 0.00002644 Y 0.00002066 -0.00001506 0.00002123 -0.00003607 0.00002631 Z -0.00000685 -0.00003874 -0.00000298 -0.00004599 0.00002032 TOTAL 0.00008236 0.00005935 0.00007755 0.00005846 0.00004247 ROT. SAYVETZ X 0.00012909 -0.00000851 -0.00017532 -0.00071707 0.00031943 Y -0.00056249 -0.00039068 0.00042691 0.00056004 0.00068517 Z 0.00027743 0.00013941 0.00053023 0.00014831 -0.00034484 TOTAL 0.00064033 0.00041490 0.00070295 0.00092186 0.00083090 56 57 58 59 60 FREQUENCY: 3063.68 3096.50 3098.26 3103.48 3111.30 REDUCED MASS: 1.05562 1.10076 1.10080 1.09844 1.10425 IR INTENSITY: 0.31348 1.27650 0.41754 1.16561 0.27973 1 C X -0.02034665 0.00581222 0.00652273 0.01274815 0.03964344 Y -0.01648855 -0.01456594 -0.01639094 -0.02118178 -0.02995327 Z 0.00285370 0.01100059 0.01203880 0.01752914 0.03332063 2 C X 0.01527106 -0.03218380 -0.03296682 0.00882028 0.01437175 Y -0.00487160 -0.03377278 -0.03485742 0.00432255 0.00755456 Z 0.00318859 -0.03423817 -0.03443884 0.00571255 0.01073524 3 C X 0.02408413 0.00006463 -0.00173789 0.00083864 -0.00000701 Y 0.00001886 -0.00075520 -0.00001673 0.00000705 0.00069384 Z -0.02028278 0.00002219 -0.00139115 -0.00050584 0.00001009 4 C X 0.01510757 0.03322598 -0.03201666 0.00871642 -0.01438497 Y 0.00485509 -0.03481436 0.03378565 -0.00436057 0.00746831 Z 0.00315162 0.03527575 -0.03336404 0.00567619 -0.01069355 5 C X -0.02002275 -0.00591904 0.00619374 0.01273351 -0.03979882 Y 0.01621333 -0.01504012 0.01593490 0.02117477 -0.03005010 Z 0.00280233 -0.01132371 0.01164302 0.01754608 -0.03345920 6 C X 0.01007878 -0.00006199 0.00437389 -0.06366919 -0.00006177 Y 0.00002641 0.00052602 0.00001058 0.00002731 -0.00056027 Z -0.00445055 -0.00001113 0.00227170 0.03676552 0.00002153 7 H X -0.04359880 -0.03556401 -0.03935339 -0.05139875 -0.07380115 Y 0.18150932 0.17494984 0.19382572 0.25618698 0.38850575 Z -0.12838232 -0.12021945 -0.13244629 -0.17456203 -0.26504649 8 H X 0.28564083 -0.04133696 -0.04642952 -0.11233015 -0.40065039 Y 0.00983873 -0.00542289 -0.00620186 -0.00923365 -0.02469091 Z 0.10179726 -0.01338342 -0.01555020 -0.03458968 -0.13267922 9 H X -0.19054225 0.31812564 0.32712806 -0.08942593 -0.15235282 Y 0.01007884 -0.01932728 -0.02191065 0.00468659 0.00692336 Z -0.07197835 0.11344898 0.11777533 -0.03353825 -0.05401233 10 H X 0.00992714 0.07299493 0.07527327 -0.00960131 -0.01659806 Y 0.04303115 0.42583061 0.43296405 -0.05850719 -0.10232212 Z 0.03069675 0.29397735 0.29830253 -0.03888169 -0.07071883 11 H X -0.27531436 -0.00046294 0.00580072 -0.00686244 0.00019738 Y -0.00002011 -0.00054899 -0.00001693 -0.00000703 -0.00043843 Z 0.24388822 0.00038106 -0.00314857 0.00614131 -0.00019353 12 C X -0.02433800 0.00003423 -0.00138972 -0.00120188 -0.00000031 Y -0.00002053 0.00383995 0.00011016 -0.00005415 -0.00124830 Z -0.02278053 -0.00002575 0.00111844 0.00201015 -0.00002098 13 H X -0.18877815 -0.32874428 0.31764353 -0.08836764 0.15255880 Y -0.00997092 -0.01999454 0.02129066 -0.00461996 0.00689199 Z -0.07132343 -0.11732029 0.11439269 -0.03313275 0.05407286 14 H X 0.00990741 -0.07522063 0.07289742 -0.00961054 0.01644745 Y -0.04311364 0.43900494 -0.41962453 0.05862711 -0.10150270 Z 0.03072093 -0.30296348 0.28901848 -0.03892529 0.07014829 15 H X -0.04290820 0.03666308 -0.03824640 -0.05142348 0.07409471 Y -0.17865787 0.18025446 -0.18810165 -0.25626920 0.39000965 Z -0.12638461 0.12386299 -0.12856013 -0.17465462 0.26610456 16 H X 0.28116331 0.04188605 -0.04337527 -0.11204251 0.40213769 Y -0.00970111 -0.00553659 0.00597556 0.00926703 -0.02477826 Z 0.10023092 0.01355422 -0.01453372 -0.03451957 0.13317627 17 H X -0.05218767 0.00054388 -0.04663186 0.29156010 0.00048683 Y -0.00000061 0.00161746 0.00003935 -0.00001429 -0.00366738 Z -0.02596256 0.00019551 -0.01816817 0.13530727 0.00021162 18 H X -0.07100892 0.00004567 -0.00010290 0.47788332 0.00027478 Y -0.00003627 -0.00150440 -0.00000982 0.00003679 0.00093251 Z 0.08090748 -0.00005303 0.00216924 -0.56307948 -0.00031413 19 H X 0.01585204 -0.00022496 0.00090062 -0.00110782 -0.00067352 Y -0.32637993 -0.02176716 -0.00228274 0.00993507 0.00645898 Z 0.23037543 0.01564132 0.00468141 -0.00687068 -0.00438597 20 H X 0.24810967 -0.00043178 0.02117071 0.01410320 0.00002710 Y 0.00002000 0.00046643 0.00001341 -0.00002182 -0.00038391 Z -0.20231714 0.00034760 -0.01622037 -0.01126686 -0.00004009 21 H X 0.01580394 0.00017741 0.00087457 -0.00108354 0.00070594 Y 0.32656886 -0.02183416 0.00102566 -0.00927238 0.00689112 Z 0.23061860 -0.01581951 0.00379760 -0.00637102 0.00467380 TRANS. SAYVETZ X 0.00009182 0.00002754 0.00005479 0.00008222 0.00002479 Y -0.00001264 0.00001090 0.00003359 0.00002245 -0.00001850 Z -0.00001498 -0.00001832 -0.00003070 -0.00003282 -0.00003024 TOTAL 0.00009389 0.00003483 0.00007122 0.00009133 0.00004326 ROT. SAYVETZ X -0.00007247 0.00054686 -0.00022223 -0.00062483 -0.00087187 Y 0.00000376 -0.00008808 0.00050872 -0.00019022 -0.00037548 Z 0.00050808 -0.00008227 0.00031742 -0.00011831 -0.00018316 TOTAL 0.00051323 0.00055999 0.00063948 0.00066377 0.00096680 61 62 63 FREQUENCY: 3116.94 3141.67 3155.79 REDUCED MASS: 1.10456 1.10177 1.09965 IR INTENSITY: 2.10790 0.68230 0.77844 1 C X 0.03669894 0.00005579 -0.00695807 Y -0.02215200 0.00014646 0.00175118 Z 0.02684511 -0.00013655 -0.00358500 2 C X 0.01323320 -0.00127859 -0.00099097 Y 0.00693289 -0.00140927 0.00027802 Z 0.00988982 -0.00176026 -0.00044267 3 C X -0.00006760 -0.00001532 -0.00582748 Y -0.00000242 -0.00170925 0.00001648 Z 0.00072334 0.00002919 0.00567444 4 C X 0.01317748 0.00123645 -0.00101329 Y -0.00682755 -0.00133543 -0.00033687 Z 0.00978360 0.00167557 -0.00040771 5 C X 0.03656884 -0.00007716 -0.00693894 Y 0.02205999 0.00007376 -0.00175473 Z 0.02674180 0.00010194 -0.00359360 6 C X 0.04464666 0.00001781 -0.00291881 Y -0.00000543 -0.00001514 0.00001182 Z -0.01065040 -0.00001227 0.00006664 7 H X -0.05507828 0.00025558 0.00512341 Y 0.29113004 -0.00113799 -0.02646799 Z -0.19767876 0.00094124 0.01762690 8 H X -0.38042047 -0.00082527 0.08016125 Y -0.02557449 -0.00019669 0.00353645 Z -0.12852852 -0.00117022 0.02825532 9 H X -0.14444848 0.01227770 0.01096976 Y 0.00778466 -0.00012576 -0.00066819 Z -0.05008286 0.00537759 0.00362639 10 H X -0.01576023 0.00281020 -0.00069433 Y -0.09340701 0.02306665 -0.00266203 Z -0.06496174 0.01348784 -0.00084893 11 H X 0.00591509 0.00007181 0.06498721 Y 0.00000474 0.00103503 -0.00001449 Z -0.00556877 -0.00007276 -0.05603921 12 C X -0.00498517 0.00008993 -0.05014671 Y -0.00006716 -0.08798466 -0.00015330 Z 0.01005293 -0.00012987 0.06983077 13 H X -0.14363346 -0.01182310 0.01090491 Y -0.00770231 -0.00009606 0.00064210 Z -0.04977493 -0.00522035 0.00358422 14 H X -0.01554149 -0.00268126 -0.00076488 Y 0.09222324 0.02228360 0.00314298 Z -0.06412617 -0.01295368 -0.00114358 15 H X -0.05485156 -0.00013858 0.00512689 Y -0.28997645 -0.00059032 0.02644972 Z -0.19693277 -0.00057796 0.01762852 16 H X -0.37916363 0.00091113 0.08006846 Y 0.02552626 -0.00020420 -0.00352694 Z -0.12811364 0.00120232 0.02821402 17 H X -0.30519208 -0.00000718 0.02494286 Y 0.00000475 0.00042872 0.00000003 Z -0.13608512 0.00000430 0.01119037 18 H X -0.22558113 -0.00013237 0.01013572 Y -0.00001249 0.00030515 -0.00000024 Z 0.26809864 0.00017054 -0.01256287 19 H X -0.00522947 -0.03133286 -0.02664285 Y 0.05237947 0.53703474 0.26639403 Z -0.03529890 -0.39833623 -0.17326997 20 H X 0.06591021 -0.00109044 0.65277627 Y -0.00000547 -0.02149446 0.00004576 Z -0.04994710 0.00082489 -0.49843141 21 H X -0.00519899 0.03137269 -0.02652464 Y -0.05162195 0.53792454 -0.26465079 Z -0.03476749 0.39906514 -0.17205157 TRANS. SAYVETZ X 0.00001831 0.00001233 0.00000744 Y 0.00001873 0.00002407 -0.00001094 Z 0.00002893 -0.00002277 -0.00000051 TOTAL 0.00003903 0.00003535 0.00001324 ROT. SAYVETZ X -0.00038743 -0.00053823 -0.00033434 Y -0.00017414 0.00046738 -0.00016912 Z -0.00049731 -0.00070093 0.00045440 TOTAL 0.00065402 0.00099972 0.00058895 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 516.42374 709.25398 932.78744 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 3.49149 2.54223 1.93301 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.200269 HARTREE/MOLECULE 43953.977630 CM**-1/MOLECULE 125.670854 KCAL/MOL 525.806855 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 3.81962E+07 17.458248 ROT. 2.09236E+05 12.251219 VIB. 1.29485E+01 2.560982 TOT. 1.03485E+14 32.270449 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -43.278 12.472 20.786 165.941 ROT. 3.718 3.718 -30.370 12.472 12.472 114.333 VIB. 536.898 536.898 519.458 92.655 92.655 58.493 TOTAL 544.335 546.814 445.810 117.598 125.913 338.767 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -10.344 2.981 4.968 39.661 ROT. 0.889 0.889 -7.259 2.981 2.981 27.326 VIB. 128.322 128.322 124.154 22.145 22.145 13.980 TOTAL 130.099 130.692 106.551 28.107 30.094 80.967 ......END OF NORMAL COORDINATE ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 13922.6 SECONDS ( 232.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 20451.2 SECONDS ( 340.9 MIN) CPU UTILIZATION: STEP = 51.91%, TOTAL = 68.08% RANK 0 I/O STATISTICS: DATA READ TOTAL = 1694123.490 MB, DATA WRITTEN TOTAL = 178272.998 MB OVERALL I/O STATISTICS: DATA READ TOTAL = 5098575.088 MB, DATA WRITTEN TOTAL = 527732.728 MB OVERALL TIMING STATISTICS: GLOBAL CPU TIME ELAPSED = 41760.2 SECONDS ( 696.0 MIN) RANK 0 WALL CLOCK TIME = 20451.2 SECONDS ( 340.9 MIN) JOB CPU UTILIZATION: TOTAL = 204.19%, PER RANK AVERAGE = 68.06% 4681758 WORDS OF DYNAMIC MEMORY USED 1599085 BYTES OF HEAP MEMORY USED, 154487 BYTES REMAIN IN USE EXECUTION OF FIREFLY TERMINATED NORMALLY 16:19:14 25-JUL-2017