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 9:13:39 1-MAR-2017 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE $END INPUT CARD> $STATPT OPTTOL=0.0001 NSTEP=20 HSSEND=.TRUE. $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>Title INPUT CARD>C1 INPUT CARD>Cl 17.0 1.41650 0.26520 0.00000 INPUT CARD>C 6.0 -0.12600 -0.61650 0.00000 INPUT CARD>C 6.0 -1.29050 0.35130 0.00000 INPUT CARD>H 1.0 -0.15060 -1.25360 -0.88860 INPUT CARD>H 1.0 -0.15060 -1.25360 0.88850 INPUT CARD>H 1.0 -2.23740 -0.19800 0.00000 INPUT CARD>H 1.0 -1.27320 0.99250 0.88740 INPUT CARD>H 1.0 -1.27320 0.99250 -0.88740 INPUT CARD> $END 20000000 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=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- Title THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CL 17.0 2.6767970567 0.5011553685 0.0000000000 C 6.0 -0.2381054918 -1.1650161563 0.0000000000 C 6.0 -2.4386915649 0.6638607879 0.0000000000 H 1.0 -0.2845927545 -2.3689606709 -1.6792106351 H 1.0 -0.2845927545 -2.3689606709 1.6790216625 H 1.0 -4.2280732331 -0.3741657728 0.0000000000 H 1.0 -2.4059993029 1.8755531795 1.6769429637 H 1.0 -2.4059993029 1.8755531795 -1.6769429637 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.7767108 * 2.7083689 * 2.3563034 * 2 C 1.7767108 * 0.0000000 1.5141655 * 1.0936688 * 3 C 2.7083689 * 1.5141655 * 0.0000000 2.1597884 * 4 H 2.3563034 * 1.0936688 * 2.1597884 * 0.0000000 5 H 2.3562657 * 1.0935876 * 2.1597473 * 1.7771000 * 6 H 3.6831426 2.1524758 * 1.0946918 * 2.5017265 * 7 H 2.9241973 * 2.1662012 * 1.0949500 * 3.0756092 8 H 2.9241973 * 2.1662012 * 1.0949500 * 2.5110152 * H H H H 1 CL 2.3562657 * 3.6831426 2.9241973 * 2.9241973 * 2 C 1.0935876 * 2.1524758 * 2.1662012 * 2.1662012 * 3 C 2.1597473 * 1.0946918 * 1.0949500 * 1.0949500 * 4 H 1.7771000 * 2.5017265 * 3.0756092 2.5110152 * 5 H 0.0000000 2.5016910 * 2.5110152 * 3.0755515 6 H 2.5016910 * 0.0000000 1.7704380 * 1.7704380 * 7 H 2.5110152 * 1.7704380 * 0.0000000 1.7748000 * 8 H 3.0755515 1.7704380 * 1.7748000 * 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 CL 1 S 1 25180.100000 2.611296 ( 0.001833) 1 S 2 3780.350000 4.822217 ( 0.014034) 1 S 3 860.474000 7.823932 ( 0.069097) 1 S 4 242.145000 10.388253 ( 0.237452) 1 S 5 77.334900 8.977789 ( 0.483034) 1 S 6 26.247000 2.808761 ( 0.339856) 2 L 7 491.765000 -0.170987 ( -0.002297) 13.168757 ( 0.003989) 2 L 8 116.984000 -0.778641 ( -0.030714) 16.626258 ( 0.030318) 2 L 9 37.415300 -1.213271 ( -0.112528) 17.131445 ( 0.129880) 2 L 10 13.783400 0.229508 ( 0.045016) 12.414939 ( 0.327951) 2 L 11 5.452150 1.498690 ( 0.589353) 5.385835 ( 0.453527) 2 L 12 2.225880 0.604202 ( 0.465206) 0.977199 ( 0.252154) 3 L 13 3.186490 -0.428060 ( -0.251830) -0.086775 ( -0.014299) 3 L 14 1.144270 0.048564 ( 0.061589) 0.545848 ( 0.323572) 3 L 15 0.420377 0.394476 ( 1.060180) 0.358735 ( 0.743507) 4 L 16 0.142657 0.165436 ( 1.000000) 0.124970 ( 1.000000) 5 D 17 0.750000 0.994871 ( 1.000000) C 6 S 18 3047.524880 0.536345 ( 0.001835) 6 S 19 457.369518 0.989452 ( 0.014037) 6 S 20 103.948685 1.597283 ( 0.068843) 6 S 21 29.210155 2.079187 ( 0.232184) 6 S 22 9.286663 1.774174 ( 0.467941) 6 S 23 3.163927 0.612580 ( 0.362312) 7 L 24 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 7 L 25 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 7 L 26 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 8 L 27 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 9 D 28 0.800000 1.113825 ( 1.000000) C 10 S 29 3047.524880 0.536345 ( 0.001835) 10 S 30 457.369518 0.989452 ( 0.014037) 10 S 31 103.948685 1.597283 ( 0.068843) 10 S 32 29.210155 2.079187 ( 0.232184) 10 S 33 9.286663 1.774174 ( 0.467941) 10 S 34 3.163927 0.612580 ( 0.362312) 11 L 35 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 11 L 36 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 11 L 37 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 12 L 38 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 13 D 39 0.800000 1.113825 ( 1.000000) H 14 S 40 18.731137 0.214935 ( 0.033495) 14 S 41 2.825394 0.364571 ( 0.234727) 14 S 42 0.640122 0.415051 ( 0.813757) 15 S 43 0.161278 0.181381 ( 1.000000) H 16 S 44 18.731137 0.214935 ( 0.033495) 16 S 45 2.825394 0.364571 ( 0.234727) 16 S 46 0.640122 0.415051 ( 0.813757) 17 S 47 0.161278 0.181381 ( 1.000000) H 18 S 48 18.731137 0.214935 ( 0.033495) 18 S 49 2.825394 0.364571 ( 0.234727) 18 S 50 0.640122 0.415051 ( 0.813757) 19 S 51 0.161278 0.181381 ( 1.000000) H 20 S 52 18.731137 0.214935 ( 0.033495) 20 S 53 2.825394 0.364571 ( 0.234727) 20 S 54 0.640122 0.415051 ( 0.813757) 21 S 55 0.161278 0.181381 ( 1.000000) H 22 S 56 18.731137 0.214935 ( 0.033495) 22 S 57 2.825394 0.364571 ( 0.234727) 22 S 58 0.640122 0.415051 ( 0.813757) 23 S 59 0.161278 0.181381 ( 1.000000) TOTAL NUMBER OF SHELLS = 23 TOTAL NUMBER OF BASIS FUNCTIONS = 59 NUMBER OF ELECTRONS = 34 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 17 NUMBER OF OCCUPIED ORBITALS (BETA ) = 17 TOTAL NUMBER OF ATOMS = 8 THE NUCLEAR REPULSION ENERGY IS 103.3570976724 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= 0 FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 20000000 TIMLIM= 172800.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL CBASE = 00401000 FBASE = 6D6110C0 ---------------- 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 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 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 59 ..... DONE SETTING UP THE RUN ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 66.35% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 20 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 ------------------------------------------------------------ CL 17.0 1.4165000000 0.2652000000 0.0000000000 C 6.0 -0.1260000000 -0.6165000000 0.0000000000 C 6.0 -1.2905000000 0.3513000000 0.0000000000 H 1.0 -0.1506000000 -1.2536000000 -0.8886000000 H 1.0 -0.1506000000 -1.2536000000 0.8885000000 H 1.0 -2.2374000000 -0.1980000000 0.0000000000 H 1.0 -1.2732000000 0.9925000000 0.8874000000 H 1.0 -1.2732000000 0.9925000000 -0.8874000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 65.57% ------------- 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 29496 WORDS. LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 2.93108964E+00 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 17 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 ...... END OF INITIAL ORBITAL SELECTION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 257.14%, TOTAL = 73.38% -------------------- 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 36153 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1759 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 = 939 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1503 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC = 1256 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC = 3308 II,JST,KST,LST = 10 1 1 1 NREC = 6 INTLOC = 2936 II,JST,KST,LST = 11 1 1 1 NREC = 7 INTLOC = 521 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 3434 II,JST,KST,LST = 13 1 1 1 NREC = 15 INTLOC = 3244 II,JST,KST,LST = 14 1 1 1 NREC = 24 INTLOC = 4146 II,JST,KST,LST = 15 1 1 1 NREC = 28 INTLOC = 2375 II,JST,KST,LST = 16 1 1 1 NREC = 33 INTLOC = 63 II,JST,KST,LST = 17 1 1 1 NREC = 37 INTLOC = 2654 II,JST,KST,LST = 18 1 1 1 NREC = 42 INTLOC = 2192 II,JST,KST,LST = 19 1 1 1 NREC = 45 INTLOC = 1370 II,JST,KST,LST = 20 1 1 1 NREC = 48 INTLOC = 3848 II,JST,KST,LST = 21 1 1 1 NREC = 54 INTLOC = 872 II,JST,KST,LST = 22 1 1 1 NREC = 59 INTLOC = 4384 II,JST,KST,LST = 23 1 1 1 NREC = 65 INTLOC = 3508 SCHWARZ INEQUALITY TEST SKIPPED 2386 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1070159 215 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.09 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 106.31%, TOTAL = 85.62% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 103.3570976724 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 714 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 35606 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -537.773173477 -537.773173477 0.197287288 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -538.102411882 -0.329238406 0.078719478 0.039740891 3 2 0 -538.124431972 -0.022020090 0.030027458 0.015842936 4 3 0 -538.130424935 -0.005992963 0.008861561 0.003605091 5 4 0 -538.130598463 -0.000173528 0.002642902 0.000700151 6 5 0 -538.130610055 -0.000011592 0.000702715 0.000266312 7 6 0 -538.130611036 -0.000000980 0.000309149 0.000041911 8 7 0 -538.130611134 -0.000000098 0.000082152 0.000014188 9 8 0 -538.130611139 -0.000000006 0.000022718 0.000004960 10 9 0 -538.130611140 0.000000000 0.000002573 0.000000859 11 10 0 -538.130611140 0.000000000 0.000000987 0.000000359 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.09 SECONDS ( 0.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -538.1306111399 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -104.8070 -11.2947 -11.2353 -10.5414 -8.0107 A A A A A 1 CL 1 S 0.996116 -0.000033 0.000000 -0.286732 0.001419 2 CL 1 S 0.014647 0.000081 0.000046 1.030584 -0.005283 3 CL 1 X -0.000048 0.000042 0.000017 -0.003655 -0.857703 4 CL 1 Y -0.000027 0.000018 0.000002 -0.002173 -0.499987 5 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 CL 1 S -0.017739 0.000318 0.000081 0.026287 0.002538 7 CL 1 X 0.000049 -0.000383 -0.000128 -0.001092 -0.019881 8 CL 1 Y 0.000020 -0.000181 -0.000018 -0.000525 -0.011476 9 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 CL 1 S 0.001499 0.002667 -0.000345 -0.006830 0.000070 11 CL 1 X -0.000073 -0.001425 0.000246 0.001229 0.004554 12 CL 1 Y -0.000032 -0.000769 0.000061 0.000555 0.002518 13 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 CL 1 XX 0.006266 -0.000155 0.000033 -0.001389 0.000092 15 CL 1 YY 0.006267 -0.000186 0.000065 -0.001627 -0.000606 16 CL 1 ZZ 0.006262 -0.000128 0.000132 -0.001706 -0.000892 17 CL 1 XY 0.000002 -0.000027 0.000037 0.000231 0.000663 18 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 S -0.000009 0.995878 0.005446 -0.000189 0.000029 21 C 2 S 0.000026 0.028002 0.000006 0.000624 0.001419 22 C 2 X 0.000056 0.000629 -0.000002 -0.000125 -0.000432 23 C 2 Y 0.000032 0.000448 0.000001 -0.000090 -0.000251 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 2 S 0.000194 -0.015528 -0.003552 -0.000841 -0.003193 26 C 2 X -0.000102 -0.000214 0.001469 0.000967 -0.000092 27 C 2 Y 0.000005 -0.001083 -0.001040 -0.000231 -0.001037 28 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XX -0.000032 -0.001813 0.000379 -0.000448 -0.000889 30 C 2 YY -0.000014 -0.001628 0.000275 -0.000194 -0.000240 31 C 2 ZZ -0.000020 -0.001469 0.000091 0.000089 0.000292 32 C 2 XY -0.000021 -0.000186 -0.000217 -0.000250 -0.000661 33 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 34 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 3 S -0.000001 0.005141 -0.995714 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-0.000012 39 C 3 Z -0.000002 -0.000017 0.116822 0.000002 -0.000770 40 C 3 S -5.307277 0.154460 0.000053 -0.003475 -0.000006 41 C 3 X -1.025292 0.018769 0.000019 0.282085 -0.000025 42 C 3 Y 1.051652 0.011179 0.000000 -0.136103 0.000000 43 C 3 Z 0.000031 0.000014 -0.151490 -0.000064 -0.867651 44 C 3 XX 0.072885 0.393997 0.000053 0.275513 -0.000005 45 C 3 YY -0.035910 -0.668641 -0.000087 -0.007723 -0.000002 46 C 3 ZZ 0.118287 0.277458 0.000033 -0.309262 0.000010 47 C 3 XY 0.052687 -0.035446 -0.000008 -0.570584 0.000051 48 C 3 XZ -0.000008 0.000087 -0.594947 -0.000038 -0.758496 49 C 3 YZ 0.000000 -0.000013 0.135015 -0.000015 -0.222643 50 H 4 S -0.580180 0.022944 0.199645 0.193647 0.322221 51 H 4 S -0.343922 0.068244 0.191079 -0.068477 0.228089 52 H 5 S -0.580135 0.022972 -0.199653 0.193569 -0.322260 53 H 5 S -0.343986 0.068315 -0.191103 -0.068502 -0.228141 54 H 6 S 0.443333 -0.178343 -0.000019 0.224827 -0.000031 55 H 6 S 0.464093 0.037612 0.000004 -0.044721 0.000008 56 H 7 S 0.434077 0.063228 -0.113981 0.199927 0.308275 57 H 7 S 0.323365 -0.064628 0.078347 -0.067853 0.216186 58 H 8 S 0.434087 0.063195 0.113994 0.199887 -0.308287 59 H 8 S 0.323379 -0.064606 -0.078369 -0.067886 -0.216173 51 52 53 54 55 2.2796 2.5450 2.5806 2.6395 2.6429 A A A A A 1 CL 1 S 0.007808 -0.014328 -0.000009 0.000001 -0.002158 2 CL 1 S -0.039904 0.091373 0.000056 0.000000 0.008707 3 CL 1 X 0.050864 -0.064650 -0.000039 -0.000002 -0.004419 4 CL 1 Y 0.010254 -0.044902 -0.000026 0.000014 -0.012609 5 CL 1 Z 0.000000 -0.000006 0.010050 -0.001479 -0.000001 6 CL 1 S 0.135849 -0.249930 -0.000165 0.000021 -0.042901 7 CL 1 X -0.211628 0.230572 0.000140 0.000003 0.019038 8 CL 1 Y -0.053162 0.164344 0.000097 -0.000033 0.035804 9 CL 1 Z -0.000001 0.000023 -0.037702 0.004284 0.000001 10 CL 1 S 0.515625 -0.568149 -0.000327 -0.000050 -0.012087 11 CL 1 X -0.248986 0.304451 0.000180 0.000065 -0.017275 12 CL 1 Y -0.134056 0.095943 0.000035 -0.000105 0.069797 13 CL 1 Z 0.000001 -0.000069 0.107290 0.049452 0.000099 14 CL 1 XX 0.205649 -0.130369 -0.000085 -0.000106 0.055746 15 CL 1 YY -0.174152 0.139674 0.000102 0.000124 -0.061970 16 CL 1 ZZ -0.137168 0.328454 0.000199 -0.000003 0.033157 17 CL 1 XY 0.100876 -0.291839 -0.000156 0.000140 -0.112144 18 CL 1 XZ -0.000002 -0.000014 0.024183 -0.014263 -0.000021 19 CL 1 YZ -0.000003 0.000010 -0.005946 -0.048786 -0.000080 20 C 2 S 0.007933 -0.010209 0.000005 0.000006 0.000077 21 C 2 S 0.222624 -0.235687 -0.000177 -0.000074 0.018061 22 C 2 X 0.018064 0.013992 0.000033 0.000089 -0.045338 23 C 2 Y 0.056315 0.046612 0.000053 0.000008 0.006614 24 C 2 Z 0.000008 0.000059 -0.127568 -0.016101 -0.000050 25 C 2 S -0.402074 0.519478 0.000133 -0.000005 -0.045392 26 C 2 X -0.543200 0.357670 0.000231 -0.000149 0.144750 27 C 2 Y -0.806188 0.290437 0.000223 0.000221 -0.103147 28 C 2 Z 0.000032 0.000240 -0.375440 -0.260430 -0.000486 29 C 2 XX 0.013131 0.863741 0.000503 -0.000481 0.390930 30 C 2 YY -0.645046 -0.202952 -0.000067 0.000659 -0.434717 31 C 2 ZZ 0.645044 -0.659563 -0.000414 -0.000151 0.035664 32 C 2 XY -0.214202 0.443030 0.000271 -0.000020 0.059940 33 C 2 XZ -0.000034 -0.000014 0.131713 -0.320352 -0.000483 34 C 2 YZ 0.000008 -0.000633 0.897404 0.649948 0.001172 35 C 3 S -0.004298 -0.000604 -0.000003 0.000002 -0.002595 36 C 3 S 0.060006 -0.080968 -0.000079 -0.000005 -0.018181 37 C 3 X 0.081591 -0.013203 0.000003 0.000087 -0.053040 38 C 3 Y 0.001116 0.075957 0.000059 0.000132 -0.077732 39 C 3 Z -0.000002 0.000072 -0.134397 0.073950 0.000097 40 C 3 S 0.125948 0.014316 0.000095 -0.000176 0.168999 41 C 3 X 0.415210 0.265212 0.000214 0.000278 -0.133090 42 C 3 Y 0.531013 0.184509 0.000090 0.000392 -0.258630 43 C 3 Z -0.000031 0.000059 -0.111713 0.275702 0.000438 44 C 3 XX 0.052864 -0.080057 -0.000176 -0.001478 0.928068 45 C 3 YY -0.625061 -0.313375 -0.000114 0.000521 -0.344496 46 C 3 ZZ 0.567644 0.402596 0.000296 0.000963 -0.586589 47 C 3 XY -0.190127 -0.236991 -0.000259 -0.000870 0.505327 48 C 3 XZ -0.000040 0.000183 -0.193207 -0.256791 -0.000426 49 C 3 YZ -0.000012 0.000273 -0.642569 0.894666 0.001331 50 H 4 S -0.206187 0.305071 -0.567391 -0.349807 0.049783 51 H 4 S -0.113005 -0.061613 0.063761 0.056099 -0.053264 52 H 5 S -0.206176 0.304327 0.567909 0.349835 0.051097 53 H 5 S -0.113076 -0.061506 -0.063787 -0.055916 -0.053470 54 H 6 S 0.345968 0.298173 0.000280 0.001112 -0.673496 55 H 6 S 0.110808 0.100735 0.000033 -0.000183 0.119394 56 H 7 S -0.197159 -0.166876 0.402280 -0.490619 0.325930 57 H 7 S -0.078218 0.006912 -0.094869 0.096281 -0.069186 58 H 8 S -0.197188 -0.166501 -0.402568 0.489541 0.327380 59 H 8 S -0.078231 0.006838 0.094893 -0.096063 -0.069455 56 57 58 59 2.9185 4.5176 4.7052 4.8039 A A A A 1 CL 1 S -0.001872 0.061365 0.121101 -0.100854 2 CL 1 S 0.027140 -0.285048 -0.579101 0.477766 3 CL 1 X -0.012876 0.002206 -0.010832 0.012108 4 CL 1 Y -0.007242 0.003169 -0.005116 0.005863 5 CL 1 Z 0.000000 0.000000 0.000000 0.000000 6 CL 1 S -0.010323 1.961776 3.933949 -3.314718 7 CL 1 X 0.026182 0.030576 0.068900 -0.007758 8 CL 1 Y 0.027801 0.012305 0.029188 -0.001805 9 CL 1 Z 0.000001 0.000000 0.000000 0.000000 10 CL 1 S -0.233917 -0.279440 0.064086 -0.384111 11 CL 1 X 0.089668 0.155460 -0.051003 0.204653 12 CL 1 Y 0.116712 0.074665 -0.006302 0.108574 13 CL 1 Z -0.000006 0.000003 0.000001 0.000002 14 CL 1 XX -0.032640 -0.850942 -1.762916 1.505274 15 CL 1 YY 0.046093 -0.858605 -1.763507 1.478340 16 CL 1 ZZ 0.093677 -0.871086 -1.779197 1.450880 17 CL 1 XY -0.069858 0.034180 -0.016988 0.023779 18 CL 1 XZ 0.000001 0.000000 0.000000 0.000000 19 CL 1 YZ 0.000002 -0.000001 0.000000 -0.000001 20 C 2 S 0.068208 -0.369396 -0.091824 -0.325598 21 C 2 S -0.142225 2.073356 0.449016 1.901805 22 C 2 X 0.299717 -0.015824 0.074501 0.062871 23 C 2 Y -0.268125 0.015793 -0.057230 -0.073906 24 C 2 Z 0.000011 -0.000010 -0.000001 -0.000004 25 C 2 S -1.248600 1.695734 0.949126 2.104231 26 C 2 X 0.852644 0.083396 -0.170977 -0.056483 27 C 2 Y -0.583011 0.014765 0.140841 0.106566 28 C 2 Z 0.000029 -0.000003 -0.000001 0.000003 29 C 2 XX -0.314436 -1.280032 -0.371434 -1.395167 30 C 2 YY -0.070146 -1.354688 -0.396578 -1.314032 31 C 2 ZZ 0.556769 -1.453277 -0.351521 -1.198554 32 C 2 XY 0.848630 -0.002472 0.201399 0.077306 33 C 2 XZ 0.000003 0.000001 0.000000 0.000001 34 C 2 YZ -0.000049 0.000019 0.000004 0.000009 35 C 3 S -0.072135 -0.279993 0.337635 0.225903 36 C 3 S 0.048087 1.713220 -1.923626 -1.353852 37 C 3 X 0.315703 0.049543 0.071749 0.066172 38 C 3 Y -0.263580 -0.039204 -0.039275 -0.072563 39 C 3 Z 0.000002 -0.000001 0.000000 -0.000001 40 C 3 S 1.475658 0.901911 -2.026517 -1.628447 41 C 3 X 0.725925 -0.164196 -0.155649 -0.086856 42 C 3 Y -0.614763 0.099547 0.041127 0.128157 43 C 3 Z -0.000010 0.000007 0.000002 0.000005 44 C 3 XX 0.351117 -1.003506 1.336815 0.989686 45 C 3 YY 0.062839 -1.027855 1.317701 0.949022 46 C 3 ZZ -0.561894 -1.105772 1.271812 0.836100 47 C 3 XY -0.848078 -0.110378 -0.072087 -0.143182 48 C 3 XZ 0.000007 -0.000001 0.000000 0.000000 49 C 3 YZ -0.000005 -0.000001 0.000000 -0.000001 50 H 4 S -0.124613 0.115815 0.013524 0.024854 51 H 4 S 0.023694 -0.385108 -0.123383 -0.324516 52 H 5 S -0.124683 0.115867 0.013536 0.024890 53 H 5 S 0.023690 -0.385162 -0.123399 -0.324571 54 H 6 S 0.098356 0.098708 -0.061731 -0.017670 55 H 6 S -0.018727 -0.283216 0.316428 0.269281 56 H 7 S 0.103990 0.102932 -0.045788 -0.029332 57 H 7 S -0.016428 -0.276073 0.353310 0.245142 58 H 8 S 0.103985 0.102932 -0.045788 -0.029332 59 H 8 S -0.016432 -0.276067 0.353312 0.245147 ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.11 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.22 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 50.15%, TOTAL = 68.63% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -945.7562944230 TWO ELECTRON ENERGY = 304.2685856107 NUCLEAR REPULSION ENERGY = 103.3570976724 ------------------ TOTAL ENERGY = -538.1306111399 ELECTRON-ELECTRON POTENTIAL ENERGY = 304.2685856107 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1483.6260811716 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 103.3570976724 ------------------ TOTAL POTENTIAL ENERGY = -1076.0003978885 TOTAL KINETIC ENERGY = 537.8697867486 VIRIAL RATIO (V/T) = 2.0004849211 --------------------------------------- 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 2.000002 0.000508 0.000012 1.999812 2.000160 2 0.000000 1.997637 0.000822 0.000094 -0.000221 3 0.000000 0.000887 1.997659 0.000061 0.000038 4 0.000000 0.000486 0.000001 0.000015 0.000011 5 0.000000 0.000486 0.000001 0.000015 0.000011 6 0.000000 -0.000003 0.000501 0.000000 0.000000 7 0.000000 0.000000 0.000503 0.000001 0.000000 8 0.000000 0.000000 0.000503 0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999999 2.000000 1.140433 0.577272 0.248793 2 -0.000016 -0.000008 0.616692 0.335239 0.699105 3 0.000012 0.000000 0.163480 0.810429 0.475914 4 0.000002 0.000004 0.027323 0.022426 0.159239 5 0.000002 0.000004 0.027331 0.022432 0.159304 6 0.000000 0.000000 0.007016 0.087454 0.070555 7 0.000001 0.000001 0.008862 0.072374 0.093543 8 0.000001 0.000001 0.008862 0.072374 0.093547 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.126711 0.400211 0.309940 0.155701 0.742768 2 0.826642 0.451098 0.656120 0.242091 0.354307 3 0.368761 0.654632 0.718558 0.756039 0.405506 4 0.230074 0.049309 0.028043 0.106946 0.057505 5 0.230092 0.049274 0.028051 0.106948 0.057454 6 0.000000 0.354830 0.003686 0.000000 0.271423 7 0.108869 0.020341 0.127764 0.316114 0.055554 8 0.108852 0.020305 0.127838 0.316162 0.055484 16 17 2.000000 2.000000 1 1.706615 1.693430 2 0.088221 0.107780 3 0.125227 0.005214 4 0.020540 0.088037 5 0.022519 0.086017 6 0.033353 0.000004 7 0.001664 0.009860 8 0.001862 0.009657 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 CL 1 S 1.99889 1.99843 2 CL 1 S 1.99830 1.98090 3 CL 1 X 1.99248 1.96542 4 CL 1 Y 1.99408 1.97255 5 CL 1 Z 1.99492 1.97644 6 CL 1 S 1.34430 0.63544 7 CL 1 X 1.05044 0.96452 8 CL 1 Y 1.21313 1.13607 9 CL 1 Z 1.30436 1.23245 10 CL 1 S 0.58952 0.48238 11 CL 1 X 0.34714 0.50914 12 CL 1 Y 0.56065 0.67441 13 CL 1 Z 0.67293 0.75906 14 CL 1 XX 0.01965 0.25702 15 CL 1 YY 0.00372 0.25352 16 CL 1 ZZ 0.00114 0.25645 17 CL 1 XY 0.01307 0.01352 18 CL 1 XZ 0.00246 0.00277 19 CL 1 YZ 0.00117 0.00140 20 C 2 S 1.99679 1.98007 21 C 2 S 0.63396 0.35447 22 C 2 X 0.56531 0.51991 23 C 2 Y 0.67414 0.61327 24 C 2 Z 0.73721 0.66654 25 C 2 S 0.68054 0.33063 26 C 2 X 0.25023 0.37597 27 C 2 Y 0.33035 0.43377 28 C 2 Z 0.41565 0.48895 29 C 2 XX 0.01551 0.15400 30 C 2 YY 0.01309 0.15122 31 C 2 ZZ 0.02373 0.16230 32 C 2 XY 0.01545 0.02490 33 C 2 XZ 0.00431 0.00838 34 C 2 YZ 0.01934 0.03054 35 C 3 S 1.99660 1.98091 36 C 3 S 0.62797 0.35111 37 C 3 X 0.67396 0.61377 38 C 3 Y 0.68476 0.62037 39 C 3 Z 0.70179 0.63573 40 C 3 S 0.65487 0.33294 41 C 3 X 0.30499 0.43376 42 C 3 Y 0.34633 0.46115 43 C 3 Z 0.41082 0.50526 44 C 3 XX 0.01672 0.15554 45 C 3 YY 0.01121 0.14715 46 C 3 ZZ 0.02102 0.15713 47 C 3 XY 0.01399 0.02063 48 C 3 XZ 0.00105 0.00260 49 C 3 YZ 0.01635 0.02560 50 H 4 S 0.52442 0.49520 51 H 4 S 0.26554 0.33804 52 H 5 S 0.52445 0.49522 53 H 5 S 0.26549 0.33800 54 H 6 S 0.52175 0.48862 55 H 6 S 0.30707 0.35619 56 H 7 S 0.52049 0.48756 57 H 7 S 0.29496 0.35157 58 H 8 S 0.52049 0.48756 59 H 8 S 0.29496 0.35157 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 17.0615974 2 0.2031269 5.1952066 3 -0.0712556 0.3099405 5.1494506 4 -0.0470053 0.3891920 -0.0381521 0.5160439 5 -0.0470034 0.3891946 -0.0381506 -0.0289804 0.5160175 6 0.0048619 -0.0331348 0.3811019 -0.0017856 -0.0017857 7 -0.0009787 -0.0389617 0.3947399 0.0038125 -0.0031655 8 -0.0009787 -0.0389608 0.3947412 -0.0031659 0.0038126 6 7 8 6 0.5313914 7 -0.0259148 0.5108136 8 -0.0259148 -0.0248954 0.5108105 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CL 17.102365 -0.102365 17.071879 -0.071879 2 C 6.375603 -0.375603 6.294940 -0.294940 3 C 6.482416 -0.482416 6.443654 -0.443654 4 H 0.789959 0.210041 0.833241 0.166759 5 H 0.789939 0.210061 0.833226 0.166774 6 H 0.828820 0.171180 0.844818 0.155182 7 H 0.815450 0.184550 0.839121 0.160879 8 H 0.815449 0.184551 0.839120 0.160880 ------------------------------- 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 1.777 0.949 2 3 1.514 0.958 2 4 1.094 0.935 2 5 1.094 0.935 3 6 1.095 0.950 3 7 1.095 0.954 3 8 1.095 0.954 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 CL 0.923 0.923 0.000 2 C 3.744 3.744 0.000 3 C 3.768 3.768 0.000 4 H 0.906 0.906 0.000 5 H 0.906 0.906 0.000 6 H 0.929 0.929 0.000 7 H 0.927 0.927 0.000 8 H 0.927 0.927 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.809251 0.158407 -0.000003 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -2.078953 -0.970555 0.000021 2.294345 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 483.90%, TOTAL = 71.56% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 70.59% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 184.80%, TOTAL = 72.63% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95179 WORDS. USING 1070699 WORDS OF MEMORY. SCHWARZ SCREENING SKIPPED 4552 BLOCKS, COMPUTED 32996 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.19 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 99.09%, TOTAL = 80.19% NSERCH= 0 ENERGY= -538.1306111 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CL 17.0 -0.0078361 -0.0008539 -0.0000012 2 C 6.0 0.0108203 0.0134389 0.0000474 3 C 6.0 0.0096546 -0.0087221 -0.0000006 4 H 1.0 -0.0029706 -0.0056790 -0.0082102 5 H 1.0 -0.0029706 -0.0056498 0.0081652 6 H 1.0 -0.0057199 -0.0017625 0.0000000 7 H 1.0 -0.0004888 0.0046141 0.0066067 8 H 1.0 -0.0004889 0.0046143 -0.0066072 MAXIMUM GRADIENT = 0.0134389 RMS GRADIENT = 0.0061617 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.090545 RADIUS OF STEP TAKEN= 0.09055 CURRENT TRUST RADIUS= 0.30000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.13% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 1.4289339608 0.2665542112 0.0000019266 C 6.0 -0.1431745513 -0.6378310944 -0.0000751675 C 6.0 -1.3058239044 0.3651442264 0.0000009459 H 1.0 -0.1458843409 -1.2445848533 -0.8755663635 H 1.0 -0.1458844129 -1.2446311631 0.8755379095 H 1.0 -2.2283196182 -0.1952017208 -0.0000000052 H 1.0 -1.2724236839 0.9851753610 0.8769119369 H 1.0 -1.2724234492 0.9851750330 -0.8769111828 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.8136808 * 2.7365344 * 2.3516407 * 2 C 1.8136808 * 0.0000000 1.5354846 * 1.0651959 * 3 C 2.7365344 * 1.5354846 * 0.0000000 2.1687106 * 4 H 2.3516407 * 1.0651959 * 2.1687106 * 0.0000000 5 H 2.3516584 * 1.0653225 * 2.1687327 * 1.7511043 * 6 H 3.6862884 2.1316075 * 1.0793451 * 2.4908549 * 7 H 2.9296281 * 2.1629748 * 1.0744892 * 3.0515736 8 H 2.9296287 * 2.1629132 * 1.0744900 * 2.4981836 * H H H H 1 CL 2.3516584 * 3.6862884 2.9296281 * 2.9296287 * 2 C 1.0653225 * 2.1316075 * 2.1629748 * 2.1629132 * 3 C 2.1687327 * 1.0793451 * 1.0744892 * 1.0744900 * 4 H 1.7511043 * 2.4908549 * 3.0515736 2.4981836 * 5 H 0.0000000 2.4908643 * 2.4982253 * 3.0515904 6 H 2.4908643 * 0.0000000 1.7538534 * 1.7538529 * 7 H 2.4982253 * 1.7538534 * 0.0000000 1.7538231 * 8 H 3.0515904 1.7538529 * 1.7538231 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 79.91% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 2.92237478E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1307304 263 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.11 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 104.15%, TOTAL = 83.22% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -538.129279026 -538.129279026 0.012311273 0.008141653 2 1 0 -538.130504964 -0.001225938 0.005814386 0.001999766 3 2 0 -538.130620714 -0.000115750 0.001540210 0.000626904 4 3 0 -538.130629170 -0.000008456 0.000619710 0.000222482 5 4 0 -538.130630149 -0.000000979 0.000238604 0.000053497 6 5 0 -538.130630243 -0.000000094 0.000047203 0.000016751 7 6 0 -538.130630248 -0.000000005 0.000011786 0.000003816 8 7 0 -538.130630248 0.000000000 0.000003327 0.000001045 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.08 SECONDS ( 0.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -538.1306302482 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.08 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 75.32%, TOTAL = 82.28% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 196.58%, TOTAL = 83.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95179 WORDS. USING 1070699 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.20 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.23 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 89.95%, TOTAL = 84.66% NSERCH= 1 ENERGY= -538.1306302 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CL 17.0 0.0022388 0.0051121 0.0000052 2 C 6.0 0.0029104 -0.0271821 -0.0001036 3 C 6.0 -0.0094268 0.0161700 0.0000138 4 H 1.0 -0.0009034 0.0064985 0.0074621 5 H 1.0 -0.0009034 0.0064502 -0.0073763 6 H 1.0 0.0058400 0.0005368 0.0000001 7 H 1.0 0.0001185 -0.0037899 -0.0044001 8 H 1.0 0.0001259 -0.0037956 0.0043988 MAXIMUM GRADIENT = 0.0271821 RMS GRADIENT = 0.0077090 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000191082 PREDICTED ENERGY CHANGE WAS -0.0013665971 RATIO= 0.014 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.047050 RADIUS OF STEP TAKEN= 0.04705 CURRENT TRUST RADIUS= 0.15000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.29% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 1.4289644449 0.2626814715 -0.0000019338 C 6.0 -0.1479964403 -0.6192935905 -0.0000036452 C 6.0 -1.3005506614 0.3542850323 -0.0000098689 H 1.0 -0.1444773202 -1.2484467073 -0.8796097629 H 1.0 -0.1444774061 -1.2484613315 0.8795233520 H 1.0 -2.2316473483 -0.1952212213 -0.0000000577 H 1.0 -1.2724048195 0.9871260936 0.8788875192 H 1.0 -1.2724104491 0.9871302532 -0.8788856026 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.8068441 * 2.7310518 * 2.3522197 * 2 C 1.8068441 * 0.0000000 1.5087202 * 1.0814587 * 3 C 2.7310518 * 1.5087202 * 0.0000000 2.1630882 * 4 H 2.3522197 * 1.0814587 * 2.1630882 * 0.0000000 5 H 2.3521982 * 1.0814029 * 2.1630719 * 1.7591331 * 6 H 3.6891400 2.1263674 * 1.0811559 * 2.4978543 * 7 H 2.9316655 * 2.1487969 * 1.0833931 * 3.0597907 8 H 2.9316700 * 2.1487992 * 1.0833778 * 2.5040044 * H H H H 1 CL 2.3521982 * 3.6891400 2.9316655 * 2.9316700 * 2 C 1.0814029 * 2.1263674 * 2.1487969 * 2.1487992 * 3 C 2.1630719 * 1.0811559 * 1.0833931 * 1.0833778 * 4 H 1.7591331 * 2.4978543 * 3.0597907 2.5040044 * 5 H 0.0000000 2.4978300 * 2.5040111 * 3.0597557 6 H 2.4978300 * 0.0000000 1.7579917 * 1.7579904 * 7 H 2.5040111 * 1.7579917 * 0.0000000 1.7577731 * 8 H 3.0597557 1.7579904 * 1.7577731 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.59% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 2.93810925E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1260582 254 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 73.33%, TOTAL = 81.95% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -538.130936325 -538.130936325 0.007548588 0.004977688 2 1 0 -538.131354100 -0.000417775 0.003448570 0.001114222 3 2 0 -538.131390448 -0.000036348 0.000866141 0.000397172 4 3 0 -538.131392652 -0.000002204 0.000377828 0.000122572 5 4 0 -538.131392986 -0.000000334 0.000202431 0.000054794 6 5 0 -538.131393027 -0.000000040 0.000034234 0.000009665 7 6 0 -538.131393028 -0.000000001 0.000013131 0.000002154 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.08 SECONDS ( 0.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -538.1313930278 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.09 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 67.70%, TOTAL = 80.61% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.22% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95179 WORDS. USING 1070699 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.20 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 81.96%, TOTAL = 80.47% NSERCH= 2 ENERGY= -538.1313930 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CL 17.0 0.0013729 0.0024885 -0.0000011 2 C 6.0 -0.0062119 0.0025620 0.0000378 3 C 6.0 0.0008953 -0.0037689 -0.0000128 4 H 1.0 -0.0001858 -0.0014430 -0.0013247 5 H 1.0 -0.0001856 -0.0014224 0.0012911 6 H 1.0 0.0034683 0.0013869 0.0000010 7 H 1.0 0.0004239 0.0001007 0.0001408 8 H 1.0 0.0004229 0.0000962 -0.0001321 MAXIMUM GRADIENT = 0.0062119 RMS GRADIENT = 0.0019387 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0007627796 PREDICTED ENERGY CHANGE WAS -0.0008754236 RATIO= 0.871 NR STEP HAS LENGTH = 0.024266 RADIUS OF STEP TAKEN= 0.02427 CURRENT TRUST RADIUS= 0.21213 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.45% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 1.4261685694 0.2586525179 -0.0000009825 C 6.0 -0.1386519908 -0.6192013296 -0.0000428923 C 6.0 -1.3001054468 0.3573102983 0.0000067676 H 1.0 -0.1443827094 -1.2475143093 -0.8791485105 H 1.0 -0.1443831100 -1.2475507319 0.8790973465 H 1.0 -2.2375345998 -0.1973660314 -0.0000014355 H 1.0 -1.2730528982 0.9877292650 0.8796619379 H 1.0 -1.2730578143 0.9877403210 -0.8796722311 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.7942382 * 2.7280585 * 2.3469278 * 2 C 1.7942382 * 0.0000000 1.5174153 * 1.0805724 * 3 C 2.7280585 * 1.5174153 * 0.0000000 2.1642715 * 4 H 2.3469278 * 1.0805724 * 2.1642715 * 0.0000000 5 H 2.3469330 * 1.0806218 * 2.1642720 * 1.7582459 * 6 H 3.6919742 2.1408534 * 1.0892379 * 2.5013988 * 7 H 2.9310674 * 2.1547557 * 1.0825678 * 3.0600040 8 H 2.9310772 * 2.1547357 * 1.0825935 * 2.5040509 * H H H H 1 CL 2.3469330 * 3.6919742 2.9310674 * 2.9310772 * 2 C 1.0806218 * 2.1408534 * 2.1547557 * 2.1547357 * 3 C 2.1642720 * 1.0892379 * 1.0825678 * 1.0825935 * 4 H 1.7582459 * 2.5013988 * 3.0600040 2.5040509 * 5 H 0.0000000 2.5013968 * 2.5040712 * 3.0600168 6 H 2.5013968 * 0.0000000 1.7630892 * 1.7630976 * 7 H 2.5040712 * 1.7630892 * 0.0000000 1.7593342 * 8 H 3.0600168 1.7630976 * 1.7593342 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.37% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 2.93187910E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1313620 265 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.06 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 56.86%, TOTAL = 78.96% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -538.131365636 -538.131365636 0.003378841 0.001481666 2 1 0 -538.131446811 -0.000081175 0.001457558 0.000505049 3 2 0 -538.131454227 -0.000007416 0.000448264 0.000128879 4 3 0 -538.131454692 -0.000000465 0.000104421 0.000029051 5 4 0 -538.131454726 -0.000000034 0.000044610 0.000015056 6 5 0 -538.131454731 -0.000000004 0.000013201 0.000003331 7 6 0 -538.131454731 0.000000000 0.000003076 0.000000607 8 7 0 -538.131454731 0.000000000 0.000000721 0.000000168 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.08 SECONDS ( 0.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -538.1314547308 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.09 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 77.96%, TOTAL = 78.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 78.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95179 WORDS. USING 1070699 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.20 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 106.27%, TOTAL = 81.00% NSERCH= 3 ENERGY= -538.1314547 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CL 17.0 -0.0023605 0.0006143 0.0000022 2 C 6.0 0.0024096 0.0005732 -0.0000394 3 C 6.0 0.0024356 0.0026111 0.0000230 4 H 1.0 -0.0007304 -0.0008317 -0.0008309 5 H 1.0 -0.0007314 -0.0008479 0.0008615 6 H 1.0 -0.0016794 -0.0012746 -0.0000008 7 H 1.0 0.0003263 -0.0004255 -0.0001084 8 H 1.0 0.0003302 -0.0004189 0.0000929 MAXIMUM GRADIENT = 0.0026111 RMS GRADIENT = 0.0011865 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000617030 PREDICTED ENERGY CHANGE WAS -0.0001040548 RATIO= 0.593 GDIIS STEP HAS LENGTH = 0.011377 RADIUS OF STEP TAKEN= 0.01138 CURRENT TRUST RADIUS= 0.21213 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.98% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 1.4286267371 0.2571036591 -0.0000033462 C 6.0 -0.1402124081 -0.6197674635 -0.0000053536 C 6.0 -1.3029904963 0.3549325565 -0.0000163807 H 1.0 -0.1433729907 -1.2462954936 -0.8779209689 H 1.0 -0.1433723707 -1.2463178651 0.8778419334 H 1.0 -2.2366257717 -0.1962589575 -0.0000008272 H 1.0 -1.2735216794 0.9881992806 0.8797248345 H 1.0 -1.2735310202 0.9882042836 -0.8797198914 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.7972644 * 2.7333685 * 2.3456623 * 2 C 1.7972644 * 0.0000000 1.5172650 * 1.0785561 * 3 C 2.7333685 * 1.5172650 * 0.0000000 2.1631830 * 4 H 2.3456623 * 1.0785561 * 2.1631830 * 0.0000000 5 H 2.3456491 * 1.0785134 * 2.1631811 * 1.7557629 * 6 H 3.6931848 2.1387633 * 1.0841987 * 2.5010053 * 7 H 2.9342850 * 2.1549645 * 1.0843615 * 3.0593335 8 H 2.9342914 * 2.1549668 * 1.0843335 * 2.5040467 * H H H H 1 CL 2.3456491 * 3.6931848 2.9342850 * 2.9342914 * 2 C 1.0785134 * 2.1387633 * 2.1549645 * 2.1549668 * 3 C 2.1631811 * 1.0841987 * 1.0843615 * 1.0843335 * 4 H 1.7557629 * 2.5010053 * 3.0593335 2.5040467 * 5 H 0.0000000 2.5009881 * 2.5040583 * 3.0593090 6 H 2.5009881 * 0.0000000 1.7619387 * 1.7619337 * 7 H 2.5040583 * 1.7619387 * 0.0000000 1.7594447 * 8 H 3.0593090 1.7619337 * 1.7594447 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.92% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 2.93215079E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1274085 257 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.09 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 98.63%, TOTAL = 81.66% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -538.131468378 -538.131468378 0.001141354 0.000823857 2 1 0 -538.131481603 -0.000013225 0.000618085 0.000171573 3 2 0 -538.131483013 -0.000001410 0.000241070 0.000048052 4 3 0 -538.131483069 -0.000000055 0.000087775 0.000018892 5 4 0 -538.131483078 -0.000000010 0.000021375 0.000005923 6 5 0 -538.131483079 -0.000000001 0.000007320 0.000001689 7 6 0 -538.131483079 0.000000000 0.000001704 0.000000427 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.08 SECONDS ( 0.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -538.1314830793 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.08 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 59.97%, TOTAL = 80.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 205.37%, TOTAL = 80.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95179 WORDS. USING 1070699 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.17 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.18 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 94.83%, TOTAL = 81.86% NSERCH= 4 ENERGY= -538.1314831 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CL 17.0 -0.0011374 0.0008010 -0.0000011 2 C 6.0 0.0012604 -0.0010191 0.0000318 3 C 6.0 -0.0013821 -0.0014320 -0.0000221 4 H 1.0 -0.0005507 0.0000792 0.0002939 5 H 1.0 -0.0005495 0.0000941 -0.0003202 6 H 1.0 0.0011722 0.0005165 0.0000015 7 H 1.0 0.0005944 0.0004845 0.0007108 8 H 1.0 0.0005927 0.0004758 -0.0006946 MAXIMUM GRADIENT = 0.0014320 RMS GRADIENT = 0.0007396 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000283485 PREDICTED ENERGY CHANGE WAS -0.0000315253 RATIO= 0.899 GDIIS STEP HAS LENGTH = 0.008064 RADIUS OF STEP TAKEN= 0.00806 CURRENT TRUST RADIUS= 0.30000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 81.84% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 1.4308180689 0.2557485240 -0.0000030538 C 6.0 -0.1423419181 -0.6190581723 -0.0000254338 C 6.0 -1.3027296501 0.3556740102 -0.0000017674 H 1.0 -0.1423863596 -1.2458697925 -0.8776595316 H 1.0 -0.1423865472 -1.2459029339 0.8775983786 H 1.0 -2.2374014266 -0.1963629609 -0.0000021586 H 1.0 -1.2742815162 0.9877797303 0.8788898167 H 1.0 -1.2742906510 0.9877915951 -0.8788962502 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.8000331 * 2.7353735 * 2.3452315 * 2 C 1.8000331 * 0.0000000 1.5154546 * 1.0784871 * 3 C 2.7353735 * 1.5154546 * 0.0000000 2.1637057 * 4 H 2.3452315 * 1.0784871 * 2.1637057 * 0.0000000 5 H 2.3452322 * 1.0784980 * 2.1637067 * 1.7552579 * 6 H 3.6959761 2.1372753 * 1.0855211 * 2.5021661 * 7 H 2.9369859 * 2.1530693 * 1.0829669 * 3.0587322 8 H 2.9369974 * 2.1530648 * 1.0829760 * 2.5040871 * H H H H 1 CL 2.3452322 * 3.6959761 2.9369859 * 2.9369974 * 2 C 1.0784980 * 2.1372753 * 2.1530693 * 2.1530648 * 3 C 2.1637067 * 1.0855211 * 1.0829669 * 1.0829760 * 4 H 1.7552579 * 2.5021661 * 3.0587322 2.5040871 * 5 H 0.0000000 2.5021599 * 2.5041019 * 3.0587369 6 H 2.5021599 * 0.0000000 1.7613191 * 1.7613231 * 7 H 2.5041019 * 1.7613191 * 0.0000000 1.7577861 * 8 H 3.0587369 1.7613231 * 1.7577861 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 81.79% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 2.93300363E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1288490 259 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.09 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 99.93%, TOTAL = 82.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -538.131489271 -538.131489271 0.000973526 0.000414429 2 1 0 -538.131495866 -0.000006596 0.000584594 0.000130057 3 2 0 -538.131496593 -0.000000727 0.000163915 0.000036849 4 3 0 -538.131496638 -0.000000045 0.000062945 0.000013764 5 4 0 -538.131496644 -0.000000007 0.000016745 0.000004400 6 5 0 -538.131496645 0.000000000 0.000004654 0.000001072 7 6 0 -538.131496645 0.000000000 0.000000881 0.000000341 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.06 SECONDS ( 0.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -538.1314966449 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.08 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 84.10%, TOTAL = 82.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 205.64%, TOTAL = 82.82% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95179 WORDS. USING 1070699 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.17 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.18 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 95.19%, TOTAL = 83.57% NSERCH= 5 ENERGY= -538.1314966 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CL 17.0 -0.0003346 0.0009411 0.0000006 2 C 6.0 -0.0009096 -0.0005701 -0.0000090 3 C 6.0 0.0002070 -0.0002417 0.0000072 4 H 1.0 -0.0001873 0.0000159 0.0003578 5 H 1.0 -0.0001875 0.0000122 -0.0003510 6 H 1.0 0.0004479 0.0000591 0.0000000 7 H 1.0 0.0004815 -0.0001095 -0.0000664 8 H 1.0 0.0004825 -0.0001069 0.0000610 MAXIMUM GRADIENT = 0.0009411 RMS GRADIENT = 0.0003693 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000135656 PREDICTED ENERGY CHANGE WAS -0.0000091104 RATIO= 1.489 GDIIS STEP HAS LENGTH = 0.012565 RADIUS OF STEP TAKEN= 0.01256 CURRENT TRUST RADIUS= 0.42426 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.56% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 1.4337730752 0.2518453268 -0.0000051022 C 6.0 -0.1414688854 -0.6175635317 -0.0000047296 C 6.0 -1.3041282276 0.3561649769 -0.0000178125 H 1.0 -0.1409521827 -1.2451345537 -0.8779050188 H 1.0 -0.1409520665 -1.2451616871 0.8778305121 H 1.0 -2.2389288986 -0.1962853281 -0.0000026798 H 1.0 -1.2761648206 0.9879635258 0.8785687079 H 1.0 -1.2761779937 0.9879712711 -0.8785638770 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.7992384 * 2.7398880 * 2.3433772 * 2 C 1.7992384 * 0.0000000 1.5165500 * 1.0791453 * 3 C 2.7398880 * 1.5165500 * 0.0000000 2.1651385 * 4 H 2.3433772 * 1.0791453 * 2.1651385 * 0.0000000 5 H 2.3433704 * 1.0791082 * 2.1651428 * 1.7557355 * 6 H 3.6999407 2.1393489 * 1.0858424 * 2.5044567 * 7 H 2.9423673 * 2.1534027 * 1.0825274 * 3.0595154 8 H 2.9423769 * 2.1534096 * 1.0824988 * 2.5050947 * H H H H 1 CL 2.3433704 * 3.6999407 2.9423673 * 2.9423769 * 2 C 1.0791082 * 2.1393489 * 2.1534027 * 2.1534096 * 3 C 2.1651428 * 1.0858424 * 1.0825274 * 1.0824988 * 4 H 1.7557355 * 2.5044567 * 3.0595154 2.5050947 * 5 H 0.0000000 2.5044440 * 2.5051061 * 3.0595003 6 H 2.5044440 * 0.0000000 1.7610360 * 1.7610289 * 7 H 2.5051061 * 1.7610360 * 0.0000000 1.7571326 * 8 H 3.0595003 1.7610289 * 1.7571326 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 932.53%, TOTAL = 84.04% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 2.93163192E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1250380 251 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.08 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 86.79%, TOTAL = 84.12% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -538.131503958 -538.131503958 0.000943492 0.000432471 2 1 0 -538.131508382 -0.000004423 0.000743969 0.000206853 3 2 0 -538.131509028 -0.000000646 0.000183281 0.000051527 4 3 0 -538.131509073 -0.000000045 0.000071133 0.000015234 5 4 0 -538.131509081 -0.000000008 0.000012852 0.000003224 6 5 0 -538.131509082 0.000000000 0.000001836 0.000000777 7 6 0 -538.131509082 0.000000000 0.000000525 0.000000217 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.06 SECONDS ( 0.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -538.1315090816 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.06 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 42.86%, TOTAL = 82.24% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.04% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95179 WORDS. USING 1070699 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.19 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.18 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 104.72%, TOTAL = 83.24% NSERCH= 6 ENERGY= -538.1315091 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CL 17.0 -0.0002771 0.0003694 -0.0000013 2 C 6.0 -0.0003909 0.0004350 0.0000296 3 C 6.0 -0.0004274 0.0002262 -0.0000235 4 H 1.0 0.0000344 -0.0002436 -0.0000350 5 H 1.0 0.0000356 -0.0002314 0.0000117 6 H 1.0 0.0000856 0.0001092 0.0000014 7 H 1.0 0.0004712 -0.0003279 -0.0003281 8 H 1.0 0.0004686 -0.0003368 0.0003450 MAXIMUM GRADIENT = 0.0004712 RMS GRADIENT = 0.0002751 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000124368 PREDICTED ENERGY CHANGE WAS -0.0000096472 RATIO= 1.289 GDIIS STEP HAS LENGTH = 0.012323 RADIUS OF STEP TAKEN= 0.01232 CURRENT TRUST RADIUS= 0.50000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.23% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 1.4367653245 0.2481454058 -0.0000041592 C 6.0 -0.1405295316 -0.6171935969 -0.0000488710 C 6.0 -1.3042926401 0.3560611500 0.0000175402 H 1.0 -0.1398147819 -1.2440491293 -0.8779069445 H 1.0 -0.1398166536 -1.2440966492 0.8778694918 H 1.0 -2.2403406036 -0.1964366331 -0.0000058666 H 1.0 -1.2784798469 0.9886733537 0.8788470479 H 1.0 -1.2784912669 0.9886960990 -0.8788682385 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.7990749 * 2.7431815 * 2.3415727 * 2 C 1.7990749 * 0.0000000 1.5170924 * 1.0786951 * 3 C 2.7431815 * 1.5170924 * 0.0000000 2.1649741 * 4 H 2.3415727 * 1.0786951 * 2.1649741 * 0.0000000 5 H 2.3415933 * 1.0787718 * 2.1649788 * 1.7557764 * 6 H 3.7038846 2.1415515 * 1.0869405 * 2.5060748 * 7 H 2.9484432 * 2.1555040 * 1.0831463 * 3.0606850 8 H 2.9484633 * 2.1554958 * 1.0832049 * 2.5063392 * H H H H 1 CL 2.3415933 * 3.7038846 2.9484432 * 2.9484633 * 2 C 1.0787718 * 2.1415515 * 2.1555040 * 2.1554958 * 3 C 2.1649788 * 1.0869405 * 1.0831463 * 1.0832049 * 4 H 1.7557764 * 2.5060748 * 3.0606850 2.5063392 * 5 H 0.0000000 2.5060841 * 2.5063553 * 3.0607304 6 H 2.5060841 * 0.0000000 1.7612621 * 1.7612759 * 7 H 2.5063553 * 1.7612621 * 0.0000000 1.7577153 * 8 H 3.0607304 1.7612759 * 1.7577153 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.19% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 2.93033964E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1323260 266 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.08 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 78.33%, TOTAL = 83.05% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -538.131511241 -538.131511241 0.000699128 0.000345918 2 1 0 -538.131514328 -0.000003086 0.000608481 0.000163676 3 2 0 -538.131514792 -0.000000464 0.000174957 0.000041313 4 3 0 -538.131514827 -0.000000035 0.000065978 0.000014317 5 4 0 -538.131514831 -0.000000005 0.000011716 0.000002840 6 5 0 -538.131514831 0.000000000 0.000003347 0.000000779 7 6 0 -538.131514831 0.000000000 0.000000645 0.000000276 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.03 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -538.1315148315 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 35.55%, TOTAL = 81.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 81.71% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95179 WORDS. USING 1070699 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.17 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.18 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 95.48%, TOTAL = 82.37% NSERCH= 7 ENERGY= -538.1315148 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CL 17.0 -0.0001548 0.0000121 0.0000024 2 C 6.0 -0.0001396 0.0001587 -0.0000587 3 C 6.0 0.0001283 -0.0001806 0.0000459 4 H 1.0 0.0001829 0.0000438 0.0001391 5 H 1.0 0.0001809 0.0000172 -0.0000918 6 H 1.0 -0.0007276 -0.0000208 -0.0000024 7 H 1.0 0.0002630 -0.0000244 -0.0000159 8 H 1.0 0.0002668 -0.0000061 -0.0000187 MAXIMUM GRADIENT = 0.0007276 RMS GRADIENT = 0.0001927 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000057498 PREDICTED ENERGY CHANGE WAS -0.0000049217 RATIO= 1.168 GDIIS STEP HAS LENGTH = 0.004614 RADIUS OF STEP TAKEN= 0.00461 CURRENT TRUST RADIUS= 0.50000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.36% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 1.4378092311 0.2472061160 -0.0000080800 C 6.0 -0.1401420882 -0.6172174535 0.0000413852 C 6.0 -1.3042138152 0.3564436188 -0.0000528611 H 1.0 -0.1398788119 -1.2439361087 -0.8782766952 H 1.0 -0.1398778076 -1.2439424898 0.8781665724 H 1.0 -2.2394697053 -0.1965248646 -0.0000024877 H 1.0 -1.2796047419 0.9888882163 0.8789436381 H 1.0 -1.2796222610 0.9888829655 -0.8789114715 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.7992105 * 2.7441981 * 2.3417857 * 2 C 1.7992105 * 0.0000000 1.5175898 * 1.0789898 * 3 C 2.7441981 * 1.5175898 * 0.0000000 2.1652179 * 4 H 2.3417857 * 1.0789898 * 2.1652179 * 0.0000000 5 H 2.3417539 * 1.0788365 * 2.1652213 * 1.7564433 * 6 H 3.7039543 2.1410649 * 1.0864979 * 2.5053379 * 7 H 2.9507604 * 2.1564832 * 1.0831559 * 3.0614217 8 H 2.9507609 * 2.1565092 * 1.0830405 * 2.5068898 * H H H H 1 CL 2.3417539 * 3.7039543 2.9507604 * 2.9507609 * 2 C 1.0788365 * 2.1410649 * 2.1564832 * 2.1565092 * 3 C 2.1652213 * 1.0864979 * 1.0831559 * 1.0830405 * 4 H 1.7564433 * 2.5053379 * 3.0614217 2.5068898 * 5 H 0.0000000 2.5053045 * 2.5068927 * 3.0613478 6 H 2.5053045 * 0.0000000 1.7604236 * 1.7603920 * 7 H 2.5068927 * 1.7604236 * 0.0000000 1.7578551 * 8 H 3.0613478 1.7603920 * 1.7578551 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.33% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 2.92983405E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1332515 268 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.09 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 101.17%, TOTAL = 82.78% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -538.131516600 -538.131516600 0.000185958 0.000136095 2 1 0 -538.131517066 -0.000000466 0.000138026 0.000036257 3 2 0 -538.131517118 -0.000000052 0.000032812 0.000010293 4 3 0 -538.131517121 -0.000000004 0.000010659 0.000002706 5 4 0 -538.131517121 0.000000000 0.000004416 0.000001194 6 5 0 -538.131517121 0.000000000 0.000001084 0.000000353 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.03 SECONDS ( 0.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -538.1315171214 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 71.09%, TOTAL = 82.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95179 WORDS. USING 1070699 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.20 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 106.56%, TOTAL = 83.55% NSERCH= 8 ENERGY= -538.1315171 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CL 17.0 -0.0000635 0.0000169 -0.0000053 2 C 6.0 0.0000277 -0.0000158 0.0001203 3 C 6.0 -0.0001385 -0.0000306 -0.0000925 4 H 1.0 0.0001690 -0.0000381 -0.0000832 5 H 1.0 0.0001730 0.0000134 -0.0000122 6 H 1.0 -0.0004382 0.0001613 0.0000048 7 H 1.0 0.0001400 -0.0000358 0.0000046 8 H 1.0 0.0001304 -0.0000714 0.0000635 MAXIMUM GRADIENT = 0.0004382 RMS GRADIENT = 0.0001260 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000022900 PREDICTED ENERGY CHANGE WAS -0.0000016868 RATIO= 1.358 GDIIS STEP HAS LENGTH = 0.006880 RADIUS OF STEP TAKEN= 0.00688 CURRENT TRUST RADIUS= 0.50000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.54% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 1.4389802297 0.2461433711 0.0000059915 C 6.0 -0.1397108765 -0.6171238414 -0.0002816851 C 6.0 -1.3036142316 0.3569641265 0.0001947343 H 1.0 -0.1404150136 -1.2436938263 -0.8783841612 H 1.0 -0.1404246850 -1.2438367015 0.8785293659 H 1.0 -2.2375673755 -0.1971705555 -0.0000155388 H 1.0 -1.2811283805 0.9892141768 0.8790308978 H 1.0 -1.2811196670 0.9893032504 -0.8791796045 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.7993043 * 2.7448325 * 2.3421515 * 2 C 1.7993043 * 0.0000000 1.5177347 * 1.0787281 * 3 C 2.7448325 * 1.5177347 * 0.0000000 2.1649571 * 4 H 2.3421515 * 1.0787281 * 2.1649571 * 0.0000000 5 H 2.3422988 * 1.0793880 * 2.1649584 * 1.7569135 * 6 H 3.7031783 2.1394772 * 1.0859713 * 2.5029563 * 7 H 2.9536130 * 2.1578569 * 1.0828660 * 3.0619623 8 H 2.9536752 * 2.1577497 * 1.0833550 * 2.5074855 * H H H H 1 CL 2.3422988 * 3.7031783 2.9536130 * 2.9536752 * 2 C 1.0793880 * 2.1394772 * 2.1578569 * 2.1577497 * 3 C 2.1649584 * 1.0859713 * 1.0828660 * 1.0833550 * 4 H 1.7569135 * 2.5029563 * 3.0619623 2.5074855 * 5 H 0.0000000 2.5030698 * 2.5075329 * 3.0622932 6 H 2.5030698 * 0.0000000 1.7592632 * 1.7593868 * 7 H 2.5075329 * 1.7592632 * 0.0000000 1.7582105 * 8 H 3.0622932 1.7593868 * 1.7582105 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.50% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 2.92970680E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1364990 275 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.09 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 100.80%, TOTAL = 83.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -538.131517514 -538.131517514 0.000263860 0.000230571 2 1 0 -538.131518678 -0.000001164 0.000139981 0.000066717 3 2 0 -538.131518807 -0.000000129 0.000034003 0.000014919 4 3 0 -538.131518812 -0.000000005 0.000010589 0.000004312 5 4 0 -538.131518813 -0.000000001 0.000003465 0.000000790 6 5 0 -538.131518813 0.000000000 0.000000957 0.000000306 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.06 SECONDS ( 0.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -538.1315188131 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.06 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 73.46%, TOTAL = 83.68% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 212.76%, TOTAL = 83.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95179 WORDS. USING 1070699 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.17 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.18 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 95.09%, TOTAL = 84.35% NSERCH= 9 ENERGY= -538.1315188 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CL 17.0 -0.0000005 0.0000660 0.0000224 2 C 6.0 0.0000853 -0.0002009 -0.0005143 3 C 6.0 -0.0001399 0.0000117 0.0003920 4 H 1.0 0.0001183 0.0000549 0.0000581 5 H 1.0 0.0001009 -0.0001686 0.0003512 6 H 1.0 -0.0000343 0.0003321 -0.0000205 7 H 1.0 -0.0000839 -0.0001226 -0.0001516 8 H 1.0 -0.0000460 0.0000274 -0.0001374 MAXIMUM GRADIENT = 0.0005143 RMS GRADIENT = 0.0001883 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000016916 PREDICTED ENERGY CHANGE WAS -0.0000017489 RATIO= 0.967 GDIIS STEP HAS LENGTH = 0.002568 RADIUS OF STEP TAKEN= 0.00257 CURRENT TRUST RADIUS= 0.50000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.34% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 1.4392927672 0.2457992273 -0.0000064388 C 6.0 -0.1396190274 -0.6169497367 0.0000033604 C 6.0 -1.3033507314 0.3571186234 -0.0000219319 H 1.0 -0.1407226721 -1.2436553731 -0.8784205768 H 1.0 -0.1407225810 -1.2436729907 0.8783383796 H 1.0 -2.2368581808 -0.1976674302 -0.0000042398 H 1.0 -1.2815040592 0.9894108009 0.8791738795 H 1.0 -1.2815155151 0.9894168792 -0.8791624321 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.7992494 * 2.7449017 * 2.3423354 * 2 C 1.7992494 * 0.0000000 1.5175904 * 1.0790689 * 3 C 2.7449017 * 1.5175904 * 0.0000000 2.1646629 * 4 H 2.3423354 * 1.0790689 * 2.1646629 * 0.0000000 5 H 2.3423206 * 1.0790068 * 2.1646604 * 1.7567590 * 6 H 3.7028028 2.1387402 * 1.0859207 * 2.5018973 * 7 H 2.9544291 * 2.1580631 * 1.0831694 * 3.0622059 8 H 2.9544340 * 2.1580718 * 1.0831278 * 2.5075926 * H H H H 1 CL 2.3423206 * 3.7028028 2.9544291 * 2.9544340 * 2 C 1.0790068 * 2.1387402 * 2.1580631 * 2.1580718 * 3 C 2.1646604 * 1.0859207 * 1.0831694 * 1.0831278 * 4 H 1.7567590 * 2.5018973 * 3.0622059 2.5075926 * 5 H 0.0000000 2.5018789 * 2.5075977 * 3.0621737 6 H 2.5018789 * 0.0000000 1.7592073 * 1.7591952 * 7 H 2.5075977 * 1.7592073 * 0.0000000 1.7583363 * 8 H 3.0621737 1.7591952 * 1.7583363 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.31% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 2.92988662E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1298690 262 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.11 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 106.72%, TOTAL = 84.81% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -538.131519308 -538.131519308 0.000124112 0.000088612 2 1 0 -538.131519566 -0.000000258 0.000055016 0.000025262 3 2 0 -538.131519596 -0.000000030 0.000018266 0.000004258 4 3 0 -538.131519597 -0.000000001 0.000005781 0.000001575 5 4 0 -538.131519597 0.000000000 0.000001196 0.000000362 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.05 SECONDS ( 0.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -538.1315195973 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.06 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 85.18%, TOTAL = 84.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.68% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95179 WORDS. USING 1070699 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.19 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.18 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 104.62%, TOTAL = 85.42% NSERCH= 10 ENERGY= -538.1315196 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CL 17.0 -0.0000068 0.0000704 -0.0000021 2 C 6.0 0.0000521 -0.0001961 0.0000475 3 C 6.0 -0.0000276 -0.0000169 -0.0000332 4 H 1.0 0.0000801 -0.0000700 -0.0001404 5 H 1.0 0.0000814 -0.0000487 0.0001019 6 H 1.0 0.0000391 0.0003146 0.0000017 7 H 1.0 -0.0001074 -0.0000202 0.0000282 8 H 1.0 -0.0001108 -0.0000331 -0.0000037 MAXIMUM GRADIENT = 0.0003146 RMS GRADIENT = 0.0000974 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000007842 PREDICTED ENERGY CHANGE WAS -0.0000004690 RATIO= 1.672 GDIIS STEP HAS LENGTH = 0.004216 RADIUS OF STEP TAKEN= 0.00422 CURRENT TRUST RADIUS= 0.50000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.41% NSERCH= 11 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 1.4397316731 0.2451985800 -0.0000067595 C 6.0 -0.1395835276 -0.6162996542 0.0000066326 C 6.0 -1.3032815391 0.3573520563 -0.0000357967 H 1.0 -0.1412945734 -1.2433492916 -0.8780097330 H 1.0 -0.1412929878 -1.2433659453 0.8779264622 H 1.0 -2.2360127650 -0.1990461103 -0.0000034120 H 1.0 -1.2816275032 0.9896547650 0.8791860105 H 1.0 -1.2816387770 0.9896556002 -0.8791634039 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.7990041 * 2.7453051 * 2.3422869 * 2 C 1.7990041 * 0.0000000 1.5172972 * 1.0789379 * 3 C 2.7453051 * 1.5172972 * 0.0000000 2.1640926 * 4 H 2.3422869 * 1.0789379 * 2.1640926 * 0.0000000 5 H 2.3422703 * 1.0788690 * 2.1641010 * 1.7559362 * 6 H 3.7024925 2.1375491 * 1.0860785 * 2.4998617 * 7 H 2.9551634 * 2.1578486 * 1.0831928 * 3.0617647 8 H 2.9551632 * 2.1578513 * 1.0831166 * 2.5073287 * H H H H 1 CL 2.3422703 * 3.7024925 2.9551634 * 2.9551632 * 2 C 1.0788690 * 2.1375491 * 2.1578486 * 2.1578513 * 3 C 2.1641010 * 1.0860785 * 1.0831928 * 1.0831166 * 4 H 1.7559362 * 2.4998617 * 3.0617647 2.5073287 * 5 H 0.0000000 2.4998431 * 2.5073384 * 3.0617215 6 H 2.4998431 * 0.0000000 1.7597827 * 1.7597624 * 7 H 2.5073384 * 1.7597827 * 0.0000000 1.7583494 * 8 H 3.0617215 1.7597624 * 1.7583494 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.38% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 2.93040726E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1312732 264 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.09 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 102.22%, TOTAL = 85.69% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -538.131520026 -538.131520026 0.000197599 0.000141507 2 1 0 -538.131520489 -0.000000463 0.000119263 0.000037237 3 2 0 -538.131520543 -0.000000054 0.000035757 0.000010048 4 3 0 -538.131520546 -0.000000003 0.000008579 0.000003560 5 4 0 -538.131520547 0.000000000 0.000004121 0.000001204 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.06 SECONDS ( 0.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -538.1315205465 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.06 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 113.29%, TOTAL = 86.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 213.02%, TOTAL = 86.18% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95179 WORDS. USING 1070699 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.19 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 96.49%, TOTAL = 86.57% NSERCH= 11 ENERGY= -538.1315205 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CL 17.0 -0.0000282 0.0000196 -0.0000022 2 C 6.0 0.0000061 -0.0000252 0.0000551 3 C 6.0 0.0000316 0.0000117 -0.0000582 4 H 1.0 0.0000341 -0.0000608 0.0000000 5 H 1.0 0.0000370 -0.0000382 -0.0000428 6 H 1.0 0.0000227 0.0001116 0.0000033 7 H 1.0 -0.0000495 0.0000031 0.0000354 8 H 1.0 -0.0000538 -0.0000218 0.0000094 MAXIMUM GRADIENT = 0.0001116 RMS GRADIENT = 0.0000404 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000009492 PREDICTED ENERGY CHANGE WAS -0.0000005206 RATIO= 1.823 GDIIS STEP HAS LENGTH = 0.001923 RADIUS OF STEP TAKEN= 0.00192 CURRENT TRUST RADIUS= 0.50000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.56% NSERCH= 12 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 1.4400242626 0.2449039584 -0.0000070365 C 6.0 -0.1395652126 -0.6160766812 -0.0000025880 C 6.0 -1.3033313009 0.3574055070 0.0000160061 H 1.0 -0.1415555605 -1.2431149355 -0.8779864083 H 1.0 -0.1415568761 -1.2431315462 0.8779076898 H 1.0 -2.2357373264 -0.1997190445 -0.0000067442 H 1.0 -1.2816341908 0.9897523959 0.8791390836 H 1.0 -1.2816437954 0.9897803461 -0.8791600025 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.7989971 * 2.7456614 * 2.3423157 * 2 C 1.7989971 * 0.0000000 1.5172406 * 1.0789052 * 3 C 2.7456614 * 1.5172406 * 0.0000000 2.1638569 * 4 H 2.3423157 * 1.0789052 * 2.1638569 * 0.0000000 5 H 2.3423029 * 1.0788551 * 2.1638236 * 1.7558941 * 6 H 3.7025549 2.1371222 * 1.0861716 * 2.4990239 * 7 H 2.9555240 * 2.1577531 * 1.0831393 * 3.0615300 8 H 2.9555419 * 2.1577854 * 1.0831984 * 2.5071147 * H H H H 1 CL 2.3423029 * 3.7025549 2.9555240 * 2.9555419 * 2 C 1.0788551 * 2.1371222 * 2.1577531 * 2.1577854 * 3 C 2.1638236 * 1.0861716 * 1.0831393 * 1.0831984 * 4 H 1.7558941 * 2.4990239 * 3.0615300 2.5071147 * 5 H 0.0000000 2.4990068 * 2.5070996 * 3.0615324 6 H 2.4990068 * 0.0000000 1.7601285 * 1.7601459 * 7 H 2.5070996 * 1.7601285 * 0.0000000 1.7582991 * 8 H 3.0615324 1.7601459 * 1.7582991 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 2.93057629E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1292876 260 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.09 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 101.06%, TOTAL = 86.78% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -538.131520600 -538.131520600 0.000085635 0.000057798 2 1 0 -538.131520683 -0.000000084 0.000067899 0.000015522 3 2 0 -538.131520694 -0.000000010 0.000015832 0.000003636 4 3 0 -538.131520694 0.000000000 0.000005951 0.000001362 5 4 0 -538.131520694 0.000000000 0.000000837 0.000000386 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -538.1315206941 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.39 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.80% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 215.61%, TOTAL = 80.97% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95179 WORDS. USING 1070699 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.17 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.18 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 95.92%, TOTAL = 81.43% NSERCH= 12 ENERGY= -538.1315207 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CL 17.0 0.0000018 0.0000094 -0.0000015 2 C 6.0 0.0000011 0.0000097 0.0000316 3 C 6.0 0.0000020 0.0000170 0.0000372 4 H 1.0 0.0000108 -0.0000426 0.0000191 5 H 1.0 0.0000084 -0.0000224 -0.0000497 6 H 1.0 -0.0000022 0.0000074 -0.0000022 7 H 1.0 -0.0000105 -0.0000006 -0.0000057 8 H 1.0 -0.0000113 0.0000220 -0.0000288 MAXIMUM GRADIENT = 0.0000497 RMS GRADIENT = 0.0000203 ***** EQUILIBRIUM GEOMETRY LOCATED ***** Title COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 1.4400242626 0.2449039584 -0.0000070365 C 6.0 -0.1395652126 -0.6160766812 -0.0000025880 C 6.0 -1.3033313009 0.3574055070 0.0000160061 H 1.0 -0.1415555605 -1.2431149355 -0.8779864083 H 1.0 -0.1415568761 -1.2431315462 0.8779076898 H 1.0 -2.2357373264 -0.1997190445 -0.0000067442 H 1.0 -1.2816341908 0.9897523959 0.8791390836 H 1.0 -1.2816437954 0.9897803461 -0.8791600025 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL C C H 1 CL 0.0000000 1.7989971 * 2.7456614 * 2.3423157 * 2 C 1.7989971 * 0.0000000 1.5172406 * 1.0789052 * 3 C 2.7456614 * 1.5172406 * 0.0000000 2.1638569 * 4 H 2.3423157 * 1.0789052 * 2.1638569 * 0.0000000 5 H 2.3423029 * 1.0788551 * 2.1638236 * 1.7558941 * 6 H 3.7025549 2.1371222 * 1.0861716 * 2.4990239 * 7 H 2.9555240 * 2.1577531 * 1.0831393 * 3.0615300 8 H 2.9555419 * 2.1577854 * 1.0831984 * 2.5071147 * H H H H 1 CL 2.3423029 * 3.7025549 2.9555240 * 2.9555419 * 2 C 1.0788551 * 2.1371222 * 2.1577531 * 2.1577854 * 3 C 2.1638236 * 1.0861716 * 1.0831393 * 1.0831984 * 4 H 1.7558941 * 2.4990239 * 3.0615300 2.5071147 * 5 H 0.0000000 2.4990068 * 2.5070996 * 3.0615324 6 H 2.4990068 * 0.0000000 1.7601285 * 1.7601459 * 7 H 2.5070996 * 1.7601285 * 0.0000000 1.7582991 * 8 H 3.0615324 1.7601459 * 1.7582991 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 102.8463853522 ELECTRONIC ENERGY = -640.9779060463 TOTAL ENERGY = -538.1315206941 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -104.8050 -11.2939 -11.2337 -10.5390 -8.0083 A A A A A 1 CL 1 S -0.996117 -0.000031 -0.000001 -0.286734 0.001389 2 CL 1 S -0.014646 0.000069 0.000044 1.030592 -0.005169 3 CL 1 X 0.000049 0.000049 0.000020 -0.003642 -0.868721 4 CL 1 Y 0.000025 0.000022 0.000002 -0.002025 -0.480631 5 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000004 6 CL 1 S 0.017735 0.000265 0.000060 0.026244 0.002512 7 CL 1 X -0.000050 -0.000408 -0.000139 -0.001063 -0.020071 8 CL 1 Y -0.000020 -0.000193 -0.000015 -0.000490 -0.010991 9 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 CL 1 S -0.001493 0.002615 -0.000296 -0.006786 0.000025 11 CL 1 X 0.000070 -0.001431 0.000218 0.001208 0.004627 12 CL 1 Y 0.000030 -0.000716 0.000052 0.000532 0.002426 13 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 CL 1 XX -0.006264 -0.000104 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0.870483 -0.000083 28 C 2 Z 0.000161 -0.062413 -0.000024 0.000149 -1.278951 29 C 2 XX -0.016269 -0.000044 -0.006497 -0.009161 0.000000 30 C 2 YY 0.008931 0.000024 -0.003135 0.006344 -0.000002 31 C 2 ZZ 0.008754 0.000025 -0.003450 0.015585 -0.000006 32 C 2 XY 0.016007 0.000042 -0.004762 -0.001982 0.000004 33 C 2 XZ -0.000034 0.012629 0.000001 0.000000 0.004781 34 C 2 YZ -0.000065 0.024421 -0.000001 0.000003 -0.017558 35 C 3 S 0.021693 0.000058 -0.033672 0.091978 0.000083 36 C 3 S -0.043238 -0.000116 0.024543 -0.068190 -0.000042 37 C 3 X -0.151536 -0.000406 -0.050842 0.099643 0.000048 38 C 3 Y 0.061831 0.000167 0.057023 0.009149 -0.000013 39 C 3 Z -0.000085 0.033570 -0.000012 0.000025 -0.167233 40 C 3 S -0.108761 -0.000297 0.641105 -1.677795 -0.001664 41 C 3 X -0.079746 -0.000213 -0.212438 0.351253 0.000079 42 C 3 Y 0.055548 0.000149 0.252295 -0.112311 0.000055 43 C 3 Z 0.000003 0.000088 -0.000033 0.000069 -0.394681 44 C 3 XX 0.000417 0.000001 0.013378 0.020950 0.000003 45 C 3 YY -0.001248 -0.000003 -0.014021 -0.009567 0.000011 46 C 3 ZZ 0.001058 0.000003 -0.008696 0.007404 0.000004 47 C 3 XY 0.011493 0.000031 -0.002564 0.005617 -0.000001 48 C 3 XZ 0.000006 -0.002080 0.000000 0.000002 -0.013303 49 C 3 YZ -0.000021 0.007859 0.000001 -0.000003 0.014160 50 H 4 S 0.054280 0.109310 0.001831 0.010126 -0.059339 51 H 4 S 0.060432 0.129180 -0.522444 0.859407 -1.452707 52 H 5 S 0.054862 -0.109009 0.001837 0.010102 0.059302 53 H 5 S 0.061121 -0.128843 -0.522410 0.859128 1.451766 54 H 6 S 0.055472 0.000147 0.046699 0.037924 -0.000009 55 H 6 S 0.077898 0.000208 -0.118876 1.138917 0.000689 56 H 7 S 0.005435 0.028050 -0.020646 -0.020967 0.038775 57 H 7 S 0.015442 0.047775 -0.429664 0.582848 0.700142 58 H 8 S 0.005581 -0.028020 -0.020655 -0.020951 -0.038777 59 H 8 S 0.015691 -0.047689 -0.429727 0.583004 -0.698910 21 22 23 24 25 0.2869 0.3129 0.3243 0.3765 0.5837 A A A A A 1 CL 1 S 0.004126 -0.003965 0.000000 0.011937 0.060779 2 CL 1 S -0.009103 0.019404 -0.000001 -0.025865 -0.056537 3 CL 1 X -0.004563 -0.004830 0.000000 0.013691 -0.072615 4 CL 1 Y 0.029138 -0.019332 0.000003 0.007272 -0.055104 5 CL 1 Z -0.000009 -0.000001 0.025525 -0.000002 0.000001 6 CL 1 S 0.070466 -0.037196 0.000009 0.204859 1.257832 7 CL 1 X 0.016625 0.015221 0.000002 -0.049493 0.251496 8 CL 1 Y -0.097306 0.053538 -0.000009 -0.007882 0.186851 9 CL 1 Z 0.000035 0.000001 -0.075690 0.000008 -0.000004 10 CL 1 S -0.053541 -0.311080 -0.000031 -0.135456 -2.005500 11 CL 1 X 0.015594 0.275037 0.000024 0.101138 0.121275 12 CL 1 Y 0.047281 0.164492 0.000004 -0.283865 0.070902 13 CL 1 Z -0.000106 0.000049 -0.137465 0.000006 0.000004 14 CL 1 XX 0.014008 -0.006209 0.000000 0.068296 0.176883 15 CL 1 YY 0.002840 -0.007386 -0.000005 -0.058910 0.122590 16 CL 1 ZZ -0.003187 0.006205 0.000004 0.039383 0.072161 17 CL 1 XY 0.008491 0.035325 0.000002 -0.021435 0.108604 18 CL 1 XZ -0.000020 0.000013 -0.049322 0.000004 0.000000 19 CL 1 YZ -0.000002 0.000001 -0.006251 0.000000 -0.000001 20 C 2 S -0.097120 0.006972 -0.000009 -0.055759 0.009567 21 C 2 S 0.039401 0.004000 -0.000001 0.001866 -0.047959 22 C 2 X -0.068596 0.047833 -0.000020 -0.212640 0.198922 23 C 2 Y -0.112393 0.075924 0.000008 0.178163 0.026338 24 C 2 Z 0.000142 -0.000066 0.155527 -0.000004 0.000004 25 C 2 S 2.012095 -0.304548 0.000262 1.426815 -0.044845 26 C 2 X -0.419800 0.422510 -0.000079 -1.372619 0.472249 27 C 2 Y -0.256158 0.741200 0.000139 1.373025 0.223215 28 C 2 Z 0.000644 -0.000338 1.110123 -0.000068 -0.000004 29 C 2 XX 0.002662 0.010460 0.000000 -0.006853 0.033599 30 C 2 YY -0.013993 -0.020272 -0.000004 0.000714 0.001156 31 C 2 ZZ -0.008226 0.013008 0.000002 0.009661 -0.012229 32 C 2 XY 0.007528 -0.001674 0.000001 0.021187 0.013708 33 C 2 XZ -0.000005 -0.000002 0.020052 -0.000002 0.000001 34 C 2 YZ 0.000010 -0.000002 -0.003536 0.000000 0.000000 35 C 3 S 0.119192 -0.006898 0.000015 0.055245 -0.004011 36 C 3 S -0.056183 0.001134 -0.000001 -0.002915 0.061653 37 C 3 X 0.001990 -0.210806 -0.000035 -0.146083 0.204907 38 C 3 Y -0.086577 -0.209591 -0.000019 0.205112 0.096531 39 C 3 Z 0.000130 0.000012 -0.266495 0.000018 0.000002 40 C 3 S -2.336932 0.131934 -0.000439 -1.373283 -0.156519 41 C 3 X -0.221231 -1.090472 -0.000275 -1.404305 0.026250 42 C 3 Y -0.130605 -1.183539 -0.000128 1.317863 -0.552645 43 C 3 Z 0.000366 0.000102 -1.614896 0.000147 -0.000051 44 C 3 XX -0.000402 -0.003998 0.000001 -0.000386 -0.028078 45 C 3 YY 0.016465 -0.008670 0.000001 0.001394 -0.005846 46 C 3 ZZ 0.007732 0.010325 0.000001 -0.006359 0.039101 47 C 3 XY -0.005051 -0.005766 -0.000001 -0.018734 0.001515 48 C 3 XZ 0.000006 -0.000005 0.011741 -0.000002 0.000001 49 C 3 YZ -0.000009 -0.000001 0.009415 -0.000001 -0.000001 50 H 4 S -0.022409 0.009082 -0.004798 0.049285 0.012310 51 H 4 S -1.026628 0.496250 0.902262 0.435757 0.212468 52 H 5 S -0.022473 0.009092 0.004808 0.049284 0.012311 53 H 5 S -1.028210 0.496981 -0.902294 0.435927 0.212487 54 H 6 S -0.032605 -0.047082 -0.000010 -0.069088 -0.107869 55 H 6 S 0.444083 -1.938303 -0.000246 -0.101366 0.152820 56 H 7 S 0.014017 0.019413 0.044407 -0.030115 0.115039 57 H 7 S 1.068050 0.817669 1.545979 -0.437724 0.179981 58 H 8 S 0.014074 0.019427 -0.044415 -0.030111 0.115034 59 H 8 S 1.069046 0.817752 -1.545443 -0.437462 0.179901 26 27 0.6336 0.6607 A A 1 CL 1 S 0.002329 0.000006 2 CL 1 S 0.026367 0.000001 3 CL 1 X 0.237484 -0.000120 4 CL 1 Y 0.093126 0.000251 5 CL 1 Z -0.000005 -0.288686 6 CL 1 S 0.108277 0.000142 7 CL 1 X -0.941211 0.000441 8 CL 1 Y -0.376839 -0.000984 9 CL 1 Z 0.000020 1.124729 10 CL 1 S -0.496572 -0.000161 11 CL 1 X 1.312915 -0.000419 12 CL 1 Y 0.587168 0.001012 13 CL 1 Z -0.000021 -1.193645 14 CL 1 XX 0.111588 0.000078 15 CL 1 YY 0.010641 -0.000003 16 CL 1 ZZ -0.034855 -0.000011 17 CL 1 XY 0.112611 0.000032 18 CL 1 XZ 0.000000 -0.007248 19 CL 1 YZ -0.000001 -0.017249 20 C 2 S 0.015202 0.000003 21 C 2 S -0.245292 -0.000032 22 C 2 X 0.088542 0.000172 23 C 2 Y -0.035942 0.000004 24 C 2 Z 0.000008 0.047280 25 C 2 S 0.622764 -0.000165 26 C 2 X 0.100060 -0.000222 27 C 2 Y 0.096227 0.000025 28 C 2 Z 0.000013 -0.030730 29 C 2 XX 0.073736 -0.000004 30 C 2 YY -0.017635 -0.000012 31 C 2 ZZ -0.059773 0.000011 32 C 2 XY 0.083550 0.000046 33 C 2 XZ 0.000001 0.014758 34 C 2 YZ -0.000003 -0.037120 35 C 3 S -0.012076 -0.000005 36 C 3 S 0.025636 -0.000038 37 C 3 X 0.067249 -0.000271 38 C 3 Y 0.196401 0.000075 39 C 3 Z 0.000018 0.075626 40 C 3 S -0.109275 0.000143 41 C 3 X 0.114537 0.000255 42 C 3 Y -0.345371 -0.000006 43 C 3 Z -0.000076 -0.335101 44 C 3 XX -0.069584 0.000015 45 C 3 YY 0.017471 -0.000009 46 C 3 ZZ 0.038567 -0.000016 47 C 3 XY -0.002188 0.000038 48 C 3 XZ 0.000001 -0.017360 49 C 3 YZ 0.000002 0.030479 50 H 4 S -0.088612 -0.137216 51 H 4 S 0.128182 -0.076481 52 H 5 S -0.088590 0.137317 53 H 5 S 0.128150 0.076753 54 H 6 S -0.189890 0.000146 55 H 6 S 0.206230 -0.000191 56 H 7 S 0.147562 0.134889 57 H 7 S -0.008137 0.147292 58 H 8 S 0.147534 -0.134971 59 H 8 S -0.008200 -0.147474 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -944.7439421683 TWO ELECTRON ENERGY = 303.7660361220 NUCLEAR REPULSION ENERGY = 102.8463853522 ------------------ TOTAL ENERGY = -538.1315206941 ELECTRON-ELECTRON POTENTIAL ENERGY = 303.7660361220 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1482.6628035182 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 102.8463853522 ------------------ TOTAL POTENTIAL ENERGY = -1076.0503820440 TOTAL KINETIC ENERGY = 537.9188613499 VIRIAL RATIO (V/T) = 2.0003953372 --------------------------------------- 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 2.000001 0.000485 0.000009 1.999817 2.000149 2 0.000000 1.997635 0.000828 0.000093 -0.000209 3 0.000000 0.000864 1.997604 0.000053 0.000036 4 0.000000 0.000510 0.000000 0.000018 0.000012 5 0.000000 0.000510 0.000000 0.000018 0.000012 6 0.000000 -0.000002 0.000517 0.000000 0.000000 7 0.000000 -0.000001 0.000520 0.000001 0.000000 8 0.000000 -0.000001 0.000520 0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999999 1.999999 1.110501 0.605461 0.250580 2 -0.000016 -0.000008 0.624822 0.316867 0.704345 3 0.000011 0.000000 0.174919 0.799956 0.465487 4 0.000002 0.000004 0.030498 0.020607 0.163285 5 0.000002 0.000004 0.030503 0.020611 0.163324 6 0.000000 0.000000 0.008260 0.088531 0.068296 7 0.000001 0.000000 0.010249 0.073990 0.092352 8 0.000001 0.000000 0.010247 0.073976 0.092331 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.111405 0.352261 0.243105 0.134044 0.843860 2 0.830033 0.416849 0.660188 0.252239 0.393939 3 0.371721 0.707855 0.748271 0.758872 0.339014 4 0.233959 0.040941 0.036493 0.112811 0.052217 5 0.233968 0.040963 0.036433 0.112790 0.052230 6 0.000000 0.388715 0.006625 0.000000 0.237636 7 0.109471 0.026221 0.134497 0.314537 0.040528 8 0.109442 0.026194 0.134388 0.314708 0.040575 16 17 2.000000 2.000000 1 1.733717 1.733303 2 0.081036 0.096082 3 0.114065 0.004041 4 0.019358 0.075255 5 0.019767 0.074825 6 0.028277 0.000000 7 0.001867 0.008269 8 0.001911 0.008224 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 CL 1 S 1.99889 1.99843 2 CL 1 S 1.99831 1.98104 3 CL 1 X 1.99241 1.96508 4 CL 1 Y 1.99415 1.97290 5 CL 1 Z 1.99492 1.97641 6 CL 1 S 1.34461 0.63674 7 CL 1 X 1.03999 0.95539 8 CL 1 Y 1.22012 1.14442 9 CL 1 Z 1.30268 1.23160 10 CL 1 S 0.59085 0.48490 11 CL 1 X 0.34903 0.51004 12 CL 1 Y 0.57595 0.68581 13 CL 1 Z 0.67780 0.76307 14 CL 1 XX 0.01959 0.25751 15 CL 1 YY 0.00329 0.25403 16 CL 1 ZZ 0.00104 0.25690 17 CL 1 XY 0.01172 0.01215 18 CL 1 XZ 0.00232 0.00260 19 CL 1 YZ 0.00103 0.00122 20 C 2 S 1.99680 1.98026 21 C 2 S 0.63727 0.35584 22 C 2 X 0.55437 0.50950 23 C 2 Y 0.67489 0.61366 24 C 2 Z 0.74800 0.67592 25 C 2 S 0.67935 0.32956 26 C 2 X 0.25588 0.37864 27 C 2 Y 0.33125 0.43223 28 C 2 Z 0.40667 0.48368 29 C 2 XX 0.01486 0.15266 30 C 2 YY 0.01266 0.15135 31 C 2 ZZ 0.02437 0.16439 32 C 2 XY 0.01468 0.02350 33 C 2 XZ 0.00409 0.00789 34 C 2 YZ 0.01959 0.03071 35 C 3 S 1.99659 1.98104 36 C 3 S 0.63005 0.35094 37 C 3 X 0.67441 0.61398 38 C 3 Y 0.68955 0.62429 39 C 3 Z 0.71028 0.64326 40 C 3 S 0.64715 0.33019 41 C 3 X 0.30294 0.43325 42 C 3 Y 0.34400 0.45867 43 C 3 Z 0.40693 0.50160 44 C 3 XX 0.01605 0.15418 45 C 3 YY 0.01162 0.14723 46 C 3 ZZ 0.02160 0.15777 47 C 3 XY 0.01417 0.02095 48 C 3 XZ 0.00103 0.00253 49 C 3 YZ 0.01639 0.02571 50 H 4 S 0.52979 0.49877 51 H 4 S 0.25618 0.33131 52 H 5 S 0.52981 0.49879 53 H 5 S 0.25615 0.33129 54 H 6 S 0.52464 0.49011 55 H 6 S 0.30222 0.35186 56 H 7 S 0.52464 0.49005 57 H 7 S 0.28787 0.34608 58 H 8 S 0.52461 0.49003 59 H 8 S 0.28790 0.34610 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 17.0705706 2 0.2081030 5.1868255 3 -0.0662368 0.3111920 5.1372135 4 -0.0484185 0.3897455 -0.0366072 0.5112443 5 -0.0484160 0.3897456 -0.0366075 -0.0288621 0.5112309 6 0.0045786 -0.0338331 0.3821931 -0.0018451 -0.0018453 7 -0.0007409 -0.0385273 0.3958123 0.0037902 -0.0030760 8 -0.0007416 -0.0385273 0.3958105 -0.0030764 0.0037902 6 7 8 6 0.5286700 7 -0.0255299 0.5057846 8 -0.0255328 -0.0250092 0.5058050 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CL 17.118698 -0.118698 17.090255 -0.090255 2 C 6.374724 -0.374724 6.289783 -0.289783 3 C 6.482770 -0.482770 6.445570 -0.445570 4 H 0.785971 0.214029 0.830086 0.169914 5 H 0.785960 0.214040 0.830079 0.169921 6 H 0.826855 0.173145 0.841971 0.158029 7 H 0.812504 0.187496 0.836123 0.163877 8 H 0.812518 0.187482 0.836134 0.163866 ------------------------------- 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 1.799 0.948 2 3 1.517 0.961 2 4 1.079 0.935 2 5 1.079 0.935 3 6 1.086 0.949 3 7 1.083 0.953 3 8 1.083 0.953 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 CL 0.919 0.919 0.000 2 C 3.744 3.744 0.000 3 C 3.772 3.772 0.000 4 H 0.903 0.903 0.000 5 H 0.903 0.903 0.000 6 H 0.928 0.928 0.000 7 H 0.926 0.926 0.000 8 H 0.926 0.926 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.824271 0.140176 -0.000006 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -2.213658 -0.985055 0.000038 2.422936 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 204.16%, TOTAL = 81.59% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 81.58% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -538.1315206941 1.765723207E-06 9.398656353E-06-1.450145311E-06 1.100432496E-06 9.728834487E-06 3.159488013E-05 1.978498106E-06 1.696775631E-05 3.721061498E-05 1.081151058E-05 -4.257760225E-05 1.908689292E-05 8.413743108E-06-2.236283216E-05-4.972613720E-05 -2.229010600E-06 7.372111144E-06-2.206064451E-06-1.049190160E-05-5.724600601E-07 -5.748007459E-06-1.134907602E-05 2.204554245E-05-2.876203359E-05 -2.213658207E+00-9.850553067E-01 3.824310089E-05 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 81.58% ********************************************************* THE HESSIAN WILL NOW BE COMPUTED AT THE STATIONARY POINT. ********************************************************* --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 1 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 ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 MXCPIT = 50 CPTOL =0.10E-04 --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 110.26%, TOTAL = 81.71% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 117864 WORDS REQUIRED, 20000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 2346/ 604 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 35016 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.86 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 1.90 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 97.77%, TOTAL = 85.62% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 714 INDEPENDENT ORBITAL ROTATIONS. -FA- WILL USE 32136 WORDS, -TA- WILL USE 53284 WORDS, -FCK- WILL USE 132244 WORDS IN 1 PASSES, -WXY- AND -YA- WILL USE 192519 WORDS IN 1 PASSES THERE ARE 20000000 WORDS AVAILABLE. TIME FOR -FA- = 0.000 TIME FOR -TA- = 0.016 TIME FOR -FCK- = 0.047 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=1.00E-05 MAXIMUM RESPONSES ITER RESPONSE ERROR IMPROVED 1 3.11547E-01 24 2 1.41207E-01 24 3 3.38806E-02 24 4 9.19519E-03 24 5 2.53888E-03 24 6 6.42776E-04 24 7 1.79739E-04 24 8 4.14458E-05 22 9 9.66413E-06 20 THE CPHF HAS CONVERGED AFTER 9 ITERATIONS. IT REQUIRED 210 FOCK-LIKE BUILDS TO FIND THE 24 SYMMETRY UNIQUE RESPONSES. TIME FOR -YA- = 0.546 ...... DONE WITH CPHF CONTRIBUTIONS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.62 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.75 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 82.73%, TOTAL = 85.37% -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 CL 34.96885 2 C 12.00000 3 C 12.00000 4 H 1.00782 5 H 1.00782 6 H 1.00782 7 H 1.00782 8 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: 2.28 0.10 0.10 0.14 4.32 REDUCED MASS: 4.36349 7.95089 8.06618 8.00031 4.29807 IR INTENSITY: 0.07765 0.00000 0.00000 0.00000 0.05739 1 CL X 0.00010671 -0.00023639 -0.00001479 0.12498633 -0.01692682 Y -0.00063250 0.12425437 0.00953436 0.00033235 0.09970656 Z -0.10854091 -0.00957749 0.12510077 -0.00000508 -0.00079226 2 C X -0.00044652 -0.00055464 -0.00003168 0.12501383 0.06819393 Y 0.00037382 0.12483796 0.00956532 0.00028152 -0.05646329 Z 0.10017808 -0.00955397 0.12440329 -0.00000406 0.00266231 3 C X 0.00018796 -0.00019485 -0.00001264 0.12498294 -0.02802045 Y 0.00113183 0.12526810 0.00958809 0.00024453 -0.17148999 Z 0.15337753 -0.00950023 0.12375122 -0.00000485 -0.00082700 4 H X -0.08693942 -0.00081007 0.00038488 0.12503403 0.13002556 Y -0.05455314 0.12485873 0.00948968 0.00028067 -0.05995326 Z 0.13959875 -0.00956812 0.12445627 -0.00000347 0.00501284 5 H X 0.08526090 -0.00076231 -0.00047287 0.12503426 0.13029172 Y 0.05531087 0.12481898 0.00964104 0.00028235 -0.05337153 Z 0.13960726 -0.00956808 0.12445631 -0.00000345 0.00501228 6 H X -0.00018337 -0.00040078 -0.00002351 0.12500053 0.02704181 Y 0.00175056 0.12561274 0.00960629 0.00021517 -0.26364052 Z 0.27953776 -0.00948714 0.12334431 -0.00000423 0.00130287 7 H X 0.08674373 0.00006303 -0.00042928 0.12496316 -0.09044539 Y 0.05605397 0.12524037 0.00966350 0.00024603 -0.16609543 Z 0.11173536 -0.00948665 0.12370726 -0.00000550 -0.00316554 8 H X -0.08550914 0.00001477 0.00042857 0.12496298 -0.09057792 Y -0.05380863 0.12527981 0.00951185 0.00024437 -0.17258718 Z 0.11174426 -0.00948665 0.12370727 -0.00000540 -0.00316035 TRANS. SAYVETZ X -0.00000339 -0.01917052 -0.00116199 8.00047493 -0.00266182 Y 0.00074069 7.97701296 0.61153366 0.01921308 0.02993641 Z 0.03546072 -0.61153335 7.97700444 -0.00030694 -0.00063936 TOTAL 0.03546846 8.00044225 8.00041090 8.00049800 0.03006131 ROT. SAYVETZ X -2.63175702 0.00048275 0.00103292 -0.00002999 -0.11457165 Y 17.59541840 0.00459033 -0.08468662 0.00002862 0.05230086 Z -0.12442387 -0.07143937 -0.00378655 0.00618704 19.11146261 TOTAL 17.79158158 0.07158832 0.08477753 0.00618718 19.11187760 6 7 8 9 10 FREQUENCY: 7.96 277.90 357.74 718.64 853.08 REDUCED MASS: 1.76466 1.09154 3.24467 4.67467 1.10694 IR INTENSITY: 0.02523 0.00422 0.07345 1.13971 0.04677 1 CL X 0.00023147 0.00004124 -0.08342996 -0.07446109 -0.00000598 Y -0.00136381 -0.00002868 0.02418872 -0.04697900 -0.00000551 Z -0.00517884 -0.02502090 -0.00000644 -0.00000234 0.01101584 2 C X -0.00093572 -0.00001770 0.02532886 0.14702066 0.00001958 Y 0.00077415 0.00006863 -0.10960773 0.14939601 0.00001929 Z 0.14649067 0.07062956 0.00002738 0.00000825 -0.08309917 3 C X 0.00038540 -0.00006680 0.16048812 0.05800297 -0.00000635 Y 0.00235797 0.00001471 0.03149410 -0.01064104 -0.00000233 Z -0.13214263 -0.00737839 -0.00001231 0.00000650 -0.02942032 4 H X 0.03011853 -0.00062448 0.01811046 0.07673423 0.10561221 Y -0.21244336 -0.05748283 -0.10297330 0.12081840 -0.44112978 Z 0.29867961 0.11210097 -0.00556862 0.01750081 0.23170352 5 H X -0.03369607 0.00056141 0.01809173 0.07674426 -0.10559669 Y 0.21402275 0.05761976 -0.10289907 0.12072032 0.44123580 Z 0.29871195 0.11210407 0.00567741 -0.01755967 0.23177948 6 H X -0.00037506 0.00000972 0.04298470 0.19544004 0.00001530 Y 0.00362797 -0.00010178 0.23115118 -0.23937097 -0.00004438 Z -0.03081949 -0.57596063 -0.00031141 0.00003003 0.16535900 7 H X -0.03072749 -0.34000844 0.30139200 -0.10326316 0.26968371 Y 0.21570479 -0.32178442 0.03257568 -0.01206933 -0.27361464 Z -0.28483037 0.23342471 -0.00444940 0.00643990 0.16436399 8 H X 0.03321037 0.33963697 0.30171838 -0.10322921 -0.26966462 Y -0.21101068 0.32175189 0.03294268 -0.01217971 0.27354230 Z -0.28480486 0.23337173 0.00469642 -0.00650493 0.16432231 TRANS. SAYVETZ X 0.00000894 0.00000001 -0.00000986 0.00000542 0.00000000 Y -0.00012630 0.00000001 -0.00000418 0.00000381 0.00000000 Z -0.01200883 0.00000303 0.00000045 0.00000058 -0.00000181 TOTAL 0.01200950 0.00000303 0.00001072 0.00000665 0.00000181 ROT. SAYVETZ X -7.10363288 0.00176428 0.00021273 -0.00011046 0.00090690 Y -4.53332336 -0.00213959 -0.00085548 0.00039127 0.00046246 Z -0.26237976 -0.00274805 -0.00228397 0.00037557 0.00025351 TOTAL 8.43098239 0.00390414 0.00244818 0.00055349 0.00104909 11 12 13 14 15 FREQUENCY: 1057.86 1182.19 1189.93 1396.99 1462.58 REDUCED MASS: 2.14592 1.76699 1.25355 1.19369 1.23708 IR INTENSITY: 0.43941 0.04586 0.00009 0.00769 1.31076 1 CL X 0.01225910 0.00168379 -0.00000184 -0.00000348 -0.00486337 Y 0.01312639 -0.00854847 0.00000127 -0.00000605 -0.00888342 Z -0.00000082 0.00000729 0.01603666 0.00645299 -0.00000552 2 C X -0.14990935 -0.05468366 -0.00000091 -0.00007777 -0.11738548 Y 0.04491458 0.12974654 -0.00005853 -0.00000356 -0.00376695 Z -0.00000040 -0.00003401 -0.10707840 0.06335728 -0.00002994 3 C X 0.14247394 -0.00664589 0.00002057 0.00001386 0.02426659 Y -0.04962450 -0.13777682 0.00005727 0.00005283 0.04647264 Z -0.00000015 0.00002472 0.07464874 -0.10011072 0.00005447 4 H X -0.28277547 0.07987660 -0.43364449 -0.53612122 0.60132423 Y 0.07338678 0.13271381 -0.28642873 0.13399697 0.04222064 Z -0.01627876 0.00591731 0.08678359 -0.03684244 -0.02233992 5 H X -0.28284245 0.08033899 0.43374166 0.53690110 0.60045615 Y 0.07338054 0.13291380 0.28639284 -0.13401892 0.04232048 Z 0.01627870 -0.00585094 0.08686268 -0.03687081 0.02236698 6 H X 0.31645608 -0.25959146 0.00013355 0.00014071 0.14054516 Y -0.34860591 0.30640847 -0.00013323 -0.00017102 -0.14971611 Z 0.00004503 -0.00014338 -0.17439654 0.15753883 -0.00005580 7 H X -0.04382748 0.38552087 -0.20409225 0.18208164 -0.03252349 Y -0.09875492 -0.08983340 0.22051536 -0.23436245 -0.06740633 Z 0.03272193 -0.04485134 -0.08477275 0.06504019 0.07614862 8 H X -0.04383626 0.38567060 0.20369137 -0.18212052 -0.03230715 Y -0.09877731 -0.08997842 -0.22037516 0.23417859 -0.06767746 Z -0.03273199 0.04478597 -0.08477280 0.06484908 -0.07622029 TRANS. SAYVETZ X 0.00000041 -0.00000168 0.00000000 0.00000000 -0.00000196 Y -0.00000033 -0.00000002 0.00000000 0.00000000 -0.00000054 Z 0.00000003 0.00000011 -0.00000084 -0.00000064 0.00000002 TOTAL 0.00000053 0.00000169 0.00000084 0.00000064 0.00000203 ROT. SAYVETZ X -0.00004482 0.00006695 0.00011532 0.00000118 -0.00005265 Y 0.00023659 -0.00032390 -0.00071802 -0.00040689 -0.00025235 Z -0.00038780 0.00005471 -0.00025913 -0.00008939 0.00051823 TOTAL 0.00045648 0.00033524 0.00077201 0.00041660 0.00057881 16 17 18 19 20 FREQUENCY: 1565.96 1630.28 1639.39 1644.96 3213.48 REDUCED MASS: 1.24430 1.03939 1.07010 1.07807 1.03882 IR INTENSITY: 0.09203 0.13172 0.03454 0.04447 0.56943 1 CL X -0.00042346 0.00000056 0.00179333 -0.00182747 -0.00004245 Y -0.00124155 0.00000033 0.00149032 -0.00168806 0.00000283 Z -0.00000005 -0.00030157 0.00000067 -0.00000011 -0.00000009 2 C X -0.02285529 -0.00004947 -0.03191684 0.00136560 -0.00108144 Y -0.00133973 0.00001306 0.05261691 -0.06443118 -0.00179962 Z 0.00000384 0.01881708 -0.00002657 -0.00000580 -0.00002423 3 C X 0.10709507 0.00000600 -0.00072142 -0.02966714 0.05042425 Y -0.07273693 -0.00008797 -0.03859630 -0.02957681 -0.01294370 Z -0.00002862 0.04907355 -0.00006791 -0.00004988 0.00018195 4 H X 0.06955319 -0.02294875 0.06739972 0.02091349 0.00175594 Y 0.07660521 0.03258989 -0.38221435 0.35817806 0.01614180 Z -0.04715725 -0.00192758 0.29469030 -0.28788338 0.02765631 5 H X 0.06956554 0.02321412 0.06732797 0.02090874 0.00174725 Y 0.07657084 -0.03297781 -0.38203074 0.35810787 0.01593933 Z 0.04715013 -0.00221131 -0.29466551 0.28786331 -0.02736341 6 H X -0.23172843 0.00019307 0.09313043 0.10851280 -0.62873004 Y 0.47301812 -0.00032995 -0.17059674 -0.24456379 -0.38406747 Z 0.00023446 -0.69522935 0.00090837 0.00056614 0.00001812 7 H X -0.44792961 0.47367949 0.04865385 0.12465484 0.01955369 Y 0.14936734 0.09880812 0.35792555 0.35296117 0.26291742 Z -0.13642568 -0.04988002 -0.27860087 -0.27042481 0.36985529 8 H X -0.44779630 -0.47363971 0.04988220 0.12539994 0.01963031 Y 0.14953515 -0.09720968 0.35826554 0.35322394 0.26451667 Z 0.13649495 -0.04865077 0.27876939 0.27054553 -0.37204119 TRANS. SAYVETZ X -0.00000004 0.00000000 -0.00000012 -0.00000018 0.00000053 Y -0.00000001 0.00000000 0.00000056 -0.00000106 -0.00000011 Z -0.00000001 -0.00000041 -0.00000002 0.00000001 0.00000004 TOTAL 0.00000004 0.00000041 0.00000057 0.00000107 0.00000055 ROT. SAYVETZ X 0.00016529 -0.00009632 0.00000407 0.00036816 0.00000083 Y 0.00018711 0.00006512 -0.00005370 -0.00005172 0.00000573 Z 0.00012251 0.00010361 -0.00011616 -0.00001801 -0.00000264 TOTAL 0.00027810 0.00015573 0.00012803 0.00037221 0.00000636 21 22 23 24 FREQUENCY: 3276.78 3291.64 3298.64 3348.85 REDUCED MASS: 1.08893 1.06847 1.10563 1.11178 IR INTENSITY: 0.06135 1.22382 0.34646 0.52338 1 CL X -0.00034812 0.00011983 0.00000004 0.00000103 Y -0.00010526 -0.00014243 -0.00000380 -0.00000027 Z 0.00000069 -0.00000065 -0.00001002 0.00026562 2 C X 0.00265656 -0.00168435 -0.00001404 -0.00001098 Y -0.03174558 0.05775726 0.00099729 0.00025789 Z -0.00004031 0.00074905 -0.02169310 -0.08980229 3 C X 0.03706911 0.02464466 0.00069885 0.00000633 Y 0.06622547 0.03483736 0.00126298 -0.00004047 Z -0.00069453 -0.00178507 0.08702643 -0.02101372 4 H X -0.00266216 0.00556422 0.00122104 -0.00807205 Y 0.18655834 -0.33785227 0.08505335 0.37312544 Z 0.27859831 -0.49914224 0.12081999 0.52686340 5 H X -0.00260777 0.00555958 -0.00102979 0.00811886 Y 0.18624729 -0.33162189 -0.09660202 -0.37612296 Z -0.27814757 0.49025068 0.13783863 0.53122111 6 H X -0.44518584 -0.28433355 -0.00809364 -0.00004674 Y -0.26635189 -0.16477698 -0.00471612 -0.00001271 Z -0.00011958 -0.00028740 0.01346354 -0.00237041 7 H X -0.00508492 -0.00175542 -0.01969841 0.00210121 Y -0.25360099 -0.12379345 -0.38874424 0.09492634 Z -0.37399880 -0.18165841 -0.53250744 0.12758372 8 H X -0.00538749 -0.00257718 0.01944554 -0.00208166 Y -0.25974695 -0.13952128 0.37822832 -0.09449538 Z 0.38239328 0.20319544 -0.51717954 0.12695375 TRANS. SAYVETZ X -0.00000029 0.00000010 0.00000000 0.00000000 Y -0.00000032 0.00000067 0.00000001 0.00000000 Z 0.00000007 -0.00000014 0.00000012 0.00000057 TOTAL 0.00000044 0.00000069 0.00000012 0.00000057 ROT. SAYVETZ X -0.00000567 -0.00000821 -0.00003802 -0.00014259 Y 0.00000578 0.00000722 -0.00003444 -0.00001737 Z 0.00003068 -0.00000359 -0.00000106 0.00000193 TOTAL 0.00003173 0.00001151 0.00005131 0.00014366 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) 56.67291 330.88767 365.33750 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 31.81570 5.44925 4.93540 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.071550 HARTREE/MOLECULE 15703.443256 CM**-1/MOLECULE 44.898442 KCAL/MOL 187.855083 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 2.01282E+07 16.817632 ROT. 2.96290E+04 10.296508 VIB. 1.75695E+00 0.563578 TOT. 1.04780E+12 27.677718 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 -41.690 12.472 20.786 160.615 ROT. 3.718 3.718 -25.524 12.472 12.472 98.081 VIB. 190.641 190.641 186.458 24.144 24.144 14.031 TOTAL 198.078 200.557 119.244 49.087 57.402 272.727 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 -9.964 2.981 4.968 38.388 ROT. 0.889 0.889 -6.100 2.981 2.981 23.442 VIB. 45.564 45.564 44.565 5.771 5.771 3.353 TOTAL 47.342 47.934 28.500 11.732 13.719 65.183 ......END OF NORMAL COORDINATE ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.34% RANK 0 I/O STATISTICS: DATA READ TOTAL = 236.954 MB, DATA WRITTEN TOTAL = 41.694 MB OVERALL I/O STATISTICS: DATA READ TOTAL = 697.396 MB, DATA WRITTEN TOTAL = 102.568 MB OVERALL TIMING STATISTICS: GLOBAL CPU TIME ELAPSED = 22.4 SECONDS ( 0.4 MIN) RANK 0 WALL CLOCK TIME = 8.6 SECONDS ( 0.1 MIN) JOB CPU UTILIZATION: TOTAL = 261.31%, PER RANK AVERAGE = 87.11% 1070747 WORDS OF DYNAMIC MEMORY USED 225661 BYTES OF HEAP MEMORY USED, 130103 BYTES REMAIN IN USE EXECUTION OF FIREFLY TERMINATED NORMALLY 9:13:47 1-MAR-2017