****************************************************** *Firefly (PC GAMESS) version 7.1.G, build number 5618* * Compiled on Thursday, 26-11-2009, 20:43:46 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2009 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 may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON GAMESS (US) VERSION 6 JUN 1999, * * GAMESS (US) 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 / Linux Firefly version running under Linux. Running on Intel CPU: Brand ID 0, Family 6, Model 42, Stepping 7 CPU Brand String : Intel(R) Celeron(R) CPU 887 @ 1.50GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, SSE4.2, HTT, MWAIT, EM64T Data cache size : L1 32 KB, L2 256 KB, L3 2048 KB max # of cores/package : 8 max # of threads/package : 16 max cache sharing level : 16 actual # of cores/package : 2 actual # of threads/package : 2 actual # of threads/core : 1 Operating System successfully passed SSE support test. PARALLEL VERSION (MPICH) RUNNING IN SERIAL MODE USING SINGLE PROCESS WARNING! YOU ARE USING OUTDATED VERSION OF THE FIREFLY! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF FIREFLY BEGUN 6:47:45 LT 9-JUL-2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>#NAME: Leira Ruth A. Fulgueras INPUT CARD>#sadpoint calculation for endo ts INPUT CARD> $CONTRL ICHARG=0 MULT=1 RUNTYP=Sadpoint SCFTYP=RHF INPUT CARD> EXETYP=Run MPLEVL=0 COORD=cart MAXIT=100 INPUT CARD> DFTTYP=B3LYP ECP=None INTTYP=POPLE LOCAL=NONE INPUT CARD> MOLPLT=.T. PLTORB=.T. AIMPAC=.F. NOSYM=0 INPUT CARD> $END INPUT CARD> $SYSTEM TIMLIM=600 MWORDS=200 KDIAG=0 FASTF=.T. $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0 INPUT CARD> NFFUNC=0 DIFFSP=.F. DIFFS=.F. INPUT CARD> $END INPUT CARD> $SCF DAMP=.false. DEM=.false. DIIS=.false. DIRSCF=.true. INPUT CARD> EXTRAP=.true. RSTRCT=.false. SHIFT=.false. SOSCF=.true. INPUT CARD> $END INPUT CARD> $CUBE CUBE=.T. MESH=COARSE INPUT CARD> $END INPUT CARD> $STATPT METHOD=GDIIS NSTEP=200 HESS=calc hssend=.t. nprt=0 INPUT CARD> PURIFY=.t. ITBMAT=100 NOREG=5 OPTTOL=1E-6 INPUT CARD> $END INPUT CARD> $FORCE TEMP=298.15 INPUT CARD> $END INPUT CARD> $GUESS GUESS=HUCKEL INPUT CARD> $END INPUT CARD> $DATA INPUT CARD>Molecule specification INPUT CARD>C1 INPUT CARD>C 6.000000 -0.461433 0.309581 -1.148579 INPUT CARD>C 6.000000 -0.836878 -1.049233 -0.504090 INPUT CARD>H 1.000000 -1.079928 -1.914774 -1.102558 INPUT CARD>C 6.000000 -0.824067 -1.024083 0.835613 INPUT CARD>H 1.000000 -1.088928 -1.984016 1.253678 INPUT CARD>C 6.000000 -0.428964 0.386093 1.278553 INPUT CARD>C 6.000000 -0.194194 1.293895 0.031806 INPUT CARD>H 1.000000 -0.883026 2.137117 -0.019047 INPUT CARD>H 1.000000 0.812418 1.707843 -0.027182 INPUT CARD>C 6.000000 1.182911 -1.287069 1.126520 INPUT CARD>C 6.000000 1.096089 0.192016 0.787152 INPUT CARD>C 6.000000 1.099048 0.189021 -0.762843 INPUT CARD>C 6.000000 1.184984 -1.237208 -1.206528 INPUT CARD>O 8.000000 1.215340 -2.070666 -0.057256 INPUT CARD>O 8.000000 1.253622 -2.223825 1.889139 INPUT CARD>O 8.000000 1.260170 -2.224907 -1.901437 INPUT CARD>H 1.000000 1.026530 1.097793 -1.174863 INPUT CARD>H 1.000000 1.022087 1.102297 1.153430 INPUT CARD>H 1.000000 -0.195321 1.212590 1.949682 INPUT CARD>H 1.000000 -0.251709 1.070205 -1.900622 INPUT CARD> $END 200000000 WORDS OF MEMORY AVAILABLE Processor-specific dynamic link DGEMM library code not loaded. Using built-in DGEMM code instead. Warning: running without fastdiag runtime extension! Creating thread pool to serve up to 128 threads. BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- Molecule specification THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 305.119 IYY= 362.998 IZZ= 500.006 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 2.3272487528 -2.5216838799 -0.7583491916 C 6.0 0.5518691209 -0.9879398135 -2.5121605617 H 1.0 -0.8272307368 -1.8998170954 -3.7087588064 C 6.0 0.9166795741 1.5139650989 -2.3721928027 H 1.0 -0.3471399251 2.5278013859 -3.6132364943 C 6.0 3.0316582965 2.0035814921 -0.4625750024 C 6.0 4.0281079471 -0.5496149496 0.6231580964 H 1.0 6.0115803117 -0.8940128993 0.1872624861 H 1.0 3.8339964371 -0.7151892131 2.6670974988 C 6.0 -1.1783790060 2.2257429179 0.7959923621 C 6.0 1.2716163162 1.2093970207 1.8983330421 C 6.0 0.8776224025 -1.6909907234 1.7887443583 C 6.0 -1.6789476339 -2.1538810204 0.6738240239 O 8.0 -2.8046326889 0.2111674635 0.0906667739 O 8.0 -2.6070467087 3.8953795578 0.1638405845 O 8.0 -3.5596001792 -3.1992615316 -0.0999482848 H 1.0 2.3487250359 -2.6973338673 2.4191080573 H 1.0 2.9405618285 1.6594225085 2.5837318720 H 1.0 4.3720534121 3.0609424206 0.6898624189 H 1.0 3.2238748145 -4.1126474262 0.1943754662 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H C 1 C 0.0000000 1.5500647 * 2.3092010 * 2.4180945 * 2 C 1.5500647 * 0.0000000 1.0799993 * 1.3400003 * 3 H 2.3092010 * 1.0799993 * 0.0000000 2.1483254 * 4 C 2.4180945 * 1.3400003 * 2.1483254 * 0.0000000 5 H 3.3801148 2.0067628 * 2.3572704 * 1.0800005 * 6 C 2.4285547 * 2.3247302 * 3.3745270 1.5299995 * 7 C 1.5599998 * 2.4880667 * 3.5166551 2.5329563 * 8 H 2.1893997 * 3.2233868 4.1988793 3.2752260 9 H 2.1989462 * 3.2479357 4.2261993 3.2993815 10 C 3.2294324 2.6067226 * 3.2377836 2.0449326 * 11 C 2.4873180 * 2.6352166 * 3.5699605 2.2733773 * 12 C 1.6119640 * 2.3125820 * 3.0478347 2.7793982 * 13 C 2.2597795 * 2.1486460 * 2.3663752 * 2.8726378 * 14 O 3.1093616 2.3355052 * 2.5268981 * 2.4600268 * 15 O 4.3112980 3.3878314 3.8067334 2.6203224 * 16 O 3.1550502 2.7807190 * 2.4920772 * 3.6438256 17 H 1.6840436 * 2.9209496 * 3.6766769 3.4596359 18 H 2.8510482 * 3.2912315 4.3140082 2.8338638 * 19 H 3.2381263 3.3982989 4.4585989 2.5766601 * 20 H 1.0900008 * 2.6047537 * 3.1988986 3.4929383 H C C H 1 C 3.3801148 2.4285547 * 1.5599998 * 2.1893997 * 2 C 2.0067628 * 2.3247302 * 2.4880667 * 3.2233868 3 H 2.3572704 * 3.3745270 3.5166551 4.1988793 4 C 1.0800005 * 1.5299995 * 2.5329563 * 3.2752260 5 H 0.0000000 2.4604040 * 3.6108476 4.3180970 6 C 2.4604040 * 0.0000000 1.5599998 * 2.2262127 * 7 C 3.6108476 1.5599998 * 0.0000000 1.0899995 * 8 H 4.3180970 2.2262127 * 1.0899995 * 0.0000000 9 H 4.3457499 2.2345013 * 1.0900001 * 1.7489633 * 10 C 2.3797388 * 2.3282453 * 3.1234904 4.1599843 11 C 3.1188237 1.6139788 * 1.8572870 * 2.8896835 * 12 C 3.6845197 2.5575292 * 1.8774154 * 2.8769650 * 13 C 3.4323478 3.3786923 3.1372098 4.1319300 14 O 2.6524908 * 3.2440385 3.6489709 4.7021312 15 O 2.4390284 * 3.1647406 4.2332270 5.2176866 16 O 3.9409441 4.4477895 4.2701956 5.2119032 17 H 4.4576362 2.9401071 * 1.7276207 * 2.4622163 * 18 H 3.7405564 1.6230074 * 1.6655599 * 2.4647536 * 19 H 3.3913485 1.0900002 * 1.9195989 * 2.2811362 * 20 H 4.4697662 3.2567748 1.9461817 * 2.2532614 * H C C C 1 C 2.1989462 * 3.2294324 2.4873180 * 1.6119640 * 2 C 3.2479357 2.6067226 * 2.6352166 * 2.3125820 * 3 H 4.2261993 3.2377836 3.5699605 3.0478347 4 C 3.2993815 2.0449326 * 2.2733773 * 2.7793982 * 5 H 4.3457499 2.3797388 * 3.1188237 3.6845197 6 C 2.2345013 * 2.3282453 * 1.6139788 * 2.5575292 * 7 C 1.0900001 * 3.1234904 1.8572870 * 1.8774154 * 8 H 1.7489633 * 4.1599843 2.8896835 * 2.8769650 * 9 H 0.0000000 3.2307571 1.7439440 * 1.7117751 * 10 C 3.2307571 0.0000000 1.5200004 * 2.3990763 * 11 C 1.7439440 * 1.5200004 * 0.0000000 1.5500007 * 12 C 1.7117751 * 2.3990763 * 1.5500007 * 0.0000000 13 C 3.1942116 2.3335817 * 2.4546575 * 1.4961185 * 14 O 3.8000501 1.4200005 * 2.4180520 * 2.3701397 * 15 O 4.3960164 1.2099998 * 2.6599774 * 3.5886944 16 O 4.3794790 3.1708095 3.6189709 2.6738371 * 17 H 1.3172610 * 3.3178887 2.1621224 * 1.0004428 * 18 H 1.3433137 * 2.3949235 * 0.9839956 * 2.1241700 * 19 H 2.2735005 * 2.9707599 * 2.0151395 * 3.1750396 20 H 2.2469370 * 4.0961523 3.1323960 1.9737200 * C O O O 1 C 2.2597795 * 3.1093616 4.3112980 3.1550502 2 C 2.1486460 * 2.3355052 * 3.3878314 2.7807190 * 3 H 2.3663752 * 2.5268981 * 3.8067334 2.4920772 * 4 C 2.8726378 * 2.4600268 * 2.6203224 * 3.6438256 5 H 3.4323478 2.6524908 * 2.4390284 * 3.9409441 6 C 3.3786923 3.2440385 3.1647406 4.4477895 7 C 3.1372098 3.6489709 4.2332270 4.2701956 8 H 4.1319300 4.7021312 5.2176866 5.2119032 9 H 3.1942116 3.8000501 4.3960164 4.3794790 10 C 2.3335817 * 1.4200005 * 1.2099998 * 3.1708095 11 C 2.4546575 * 2.4180520 * 2.6599774 * 3.6189709 12 C 1.4961185 * 2.3701397 * 3.5886944 2.6738371 * 13 C 0.0000000 1.4199999 * 3.2498121 1.2100003 * 14 O 1.4199999 * 0.0000000 1.9527869 * 1.8511628 * 15 O 3.2498121 1.9527869 * 0.0000000 3.7905818 16 O 1.2100003 * 1.8511628 * 3.7905818 0.0000000 17 H 2.3405854 * 3.3650895 4.5246906 3.4092276 18 H 3.3270439 3.4015881 3.4143760 4.5231828 19 H 4.2271046 4.0984795 3.7298860 5.3633905 20 H 2.8053535 * 3.9262325 5.2420362 3.6254023 H H H H 1 C 1.6840436 * 2.8510482 * 3.2381263 1.0900008 * 2 C 2.9209496 * 3.2912315 3.3982989 2.6047537 * 3 H 3.6766769 4.3140082 4.4585989 3.1988986 4 C 3.4596359 2.8338638 * 2.5766601 * 3.4929383 5 H 4.4576362 3.7405564 3.3913485 4.4697662 6 C 2.9401071 * 1.6230074 * 1.0900002 * 3.2567748 7 C 1.7276207 * 1.6655599 * 1.9195989 * 1.9461817 * 8 H 2.4622163 * 2.4647536 * 2.2811362 * 2.2532614 * 9 H 1.3172610 * 1.3433137 * 2.2735005 * 2.2469370 * 10 C 3.3178887 2.3949235 * 2.9707599 * 4.0961523 11 C 2.1621224 * 0.9839956 * 2.0151395 * 3.1323960 12 C 1.0004428 * 2.1241700 * 3.1750396 1.9737200 * 13 C 2.3405854 * 3.3270439 4.2271046 2.8053535 * 14 O 3.3650895 3.4015881 4.0984795 3.9262325 15 O 4.5246906 3.4143760 3.7298860 5.2420362 16 O 3.4092276 4.5231828 5.3633905 3.6254023 17 H 0.0000000 2.3283016 * 3.3569152 1.4701640 * 18 H 2.3283016 * 0.0000000 1.4588571 * 3.3092023 19 H 3.3569152 1.4588571 * 0.0000000 3.8533484 20 H 1.4701640 * 3.3092023 3.8533484 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 1 S 1 3047.524880 0.536345 ( 0.001835) 1 S 2 457.369518 0.989452 ( 0.014037) 1 S 3 103.948685 1.597283 ( 0.068843) 1 S 4 29.210155 2.079187 ( 0.232184) 1 S 5 9.286663 1.774174 ( 0.467941) 1 S 6 3.163927 0.612580 ( 0.362312) 2 L 7 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 2 L 8 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 2 L 9 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 3 L 10 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 4 D 11 0.800000 1.113825 ( 1.000000) C 5 S 12 3047.524880 0.536345 ( 0.001835) 5 S 13 457.369518 0.989452 ( 0.014037) 5 S 14 103.948685 1.597283 ( 0.068843) 5 S 15 29.210155 2.079187 ( 0.232184) 5 S 16 9.286663 1.774174 ( 0.467941) 5 S 17 3.163927 0.612580 ( 0.362312) 6 L 18 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 6 L 19 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 6 L 20 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 7 L 21 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 8 D 22 0.800000 1.113825 ( 1.000000) H 9 S 23 18.731137 0.214935 ( 0.033495) 9 S 24 2.825394 0.364571 ( 0.234727) 9 S 25 0.640122 0.415051 ( 0.813757) 10 S 26 0.161278 0.181381 ( 1.000000) C 11 S 27 3047.524880 0.536345 ( 0.001835) 11 S 28 457.369518 0.989452 ( 0.014037) 11 S 29 103.948685 1.597283 ( 0.068843) 11 S 30 29.210155 2.079187 ( 0.232184) 11 S 31 9.286663 1.774174 ( 0.467941) 11 S 32 3.163927 0.612580 ( 0.362312) 12 L 33 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 12 L 34 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 12 L 35 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 13 L 36 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 14 D 37 0.800000 1.113825 ( 1.000000) H 15 S 38 18.731137 0.214935 ( 0.033495) 15 S 39 2.825394 0.364571 ( 0.234727) 15 S 40 0.640122 0.415051 ( 0.813757) 16 S 41 0.161278 0.181381 ( 1.000000) C 17 S 42 3047.524880 0.536345 ( 0.001835) 17 S 43 457.369518 0.989452 ( 0.014037) 17 S 44 103.948685 1.597283 ( 0.068843) 17 S 45 29.210155 2.079187 ( 0.232184) 17 S 46 9.286663 1.774174 ( 0.467941) 17 S 47 3.163927 0.612580 ( 0.362312) 18 L 48 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 18 L 49 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 18 L 50 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 19 L 51 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 20 D 52 0.800000 1.113825 ( 1.000000) C 21 S 53 3047.524880 0.536345 ( 0.001835) 21 S 54 457.369518 0.989452 ( 0.014037) 21 S 55 103.948685 1.597283 ( 0.068843) 21 S 56 29.210155 2.079187 ( 0.232184) 21 S 57 9.286663 1.774174 ( 0.467941) 21 S 58 3.163927 0.612580 ( 0.362312) 22 L 59 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 22 L 60 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 22 L 61 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 23 L 62 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 24 D 63 0.800000 1.113825 ( 1.000000) H 25 S 64 18.731137 0.214935 ( 0.033495) 25 S 65 2.825394 0.364571 ( 0.234727) 25 S 66 0.640122 0.415051 ( 0.813757) 26 S 67 0.161278 0.181381 ( 1.000000) H 27 S 68 18.731137 0.214935 ( 0.033495) 27 S 69 2.825394 0.364571 ( 0.234727) 27 S 70 0.640122 0.415051 ( 0.813757) 28 S 71 0.161278 0.181381 ( 1.000000) C 29 S 72 3047.524880 0.536345 ( 0.001835) 29 S 73 457.369518 0.989452 ( 0.014037) 29 S 74 103.948685 1.597283 ( 0.068843) 29 S 75 29.210155 2.079187 ( 0.232184) 29 S 76 9.286663 1.774174 ( 0.467941) 29 S 77 3.163927 0.612580 ( 0.362312) 30 L 78 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 30 L 79 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 30 L 80 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 31 L 81 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 32 D 82 0.800000 1.113825 ( 1.000000) C 33 S 83 3047.524880 0.536345 ( 0.001835) 33 S 84 457.369518 0.989452 ( 0.014037) 33 S 85 103.948685 1.597283 ( 0.068843) 33 S 86 29.210155 2.079187 ( 0.232184) 33 S 87 9.286663 1.774174 ( 0.467941) 33 S 88 3.163927 0.612580 ( 0.362312) 34 L 89 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 34 L 90 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 34 L 91 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 35 L 92 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 36 D 93 0.800000 1.113825 ( 1.000000) C 37 S 94 3047.524880 0.536345 ( 0.001835) 37 S 95 457.369518 0.989452 ( 0.014037) 37 S 96 103.948685 1.597283 ( 0.068843) 37 S 97 29.210155 2.079187 ( 0.232184) 37 S 98 9.286663 1.774174 ( 0.467941) 37 S 99 3.163927 0.612580 ( 0.362312) 38 L 100 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 38 L 101 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 38 L 102 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 39 L 103 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 40 D 104 0.800000 1.113825 ( 1.000000) C 41 S 105 3047.524880 0.536345 ( 0.001835) 41 S 106 457.369518 0.989452 ( 0.014037) 41 S 107 103.948685 1.597283 ( 0.068843) 41 S 108 29.210155 2.079187 ( 0.232184) 41 S 109 9.286663 1.774174 ( 0.467941) 41 S 110 3.163927 0.612580 ( 0.362312) 42 L 111 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 42 L 112 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 42 L 113 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 43 L 114 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 44 D 115 0.800000 1.113825 ( 1.000000) O 45 S 116 5484.671660 0.831724 ( 0.001831) 45 S 117 825.234946 1.530816 ( 0.013950) 45 S 118 188.046958 2.477149 ( 0.068445) 45 S 119 52.964500 3.256281 ( 0.232714) 45 S 120 16.897570 2.792893 ( 0.470193) 45 S 121 5.799635 0.954938 ( 0.358521) 46 L 122 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 46 L 123 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 46 L 124 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 47 L 125 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 48 D 126 0.800000 1.113825 ( 1.000000) O 49 S 127 5484.671660 0.831724 ( 0.001831) 49 S 128 825.234946 1.530816 ( 0.013950) 49 S 129 188.046958 2.477149 ( 0.068445) 49 S 130 52.964500 3.256281 ( 0.232714) 49 S 131 16.897570 2.792893 ( 0.470193) 49 S 132 5.799635 0.954938 ( 0.358521) 50 L 133 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 50 L 134 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 50 L 135 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 51 L 136 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 52 D 137 0.800000 1.113825 ( 1.000000) O 53 S 138 5484.671660 0.831724 ( 0.001831) 53 S 139 825.234946 1.530816 ( 0.013950) 53 S 140 188.046958 2.477149 ( 0.068445) 53 S 141 52.964500 3.256281 ( 0.232714) 53 S 142 16.897570 2.792893 ( 0.470193) 53 S 143 5.799635 0.954938 ( 0.358521) 54 L 144 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 54 L 145 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 54 L 146 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 55 L 147 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 56 D 148 0.800000 1.113825 ( 1.000000) H 57 S 149 18.731137 0.214935 ( 0.033495) 57 S 150 2.825394 0.364571 ( 0.234727) 57 S 151 0.640122 0.415051 ( 0.813757) 58 S 152 0.161278 0.181381 ( 1.000000) H 59 S 153 18.731137 0.214935 ( 0.033495) 59 S 154 2.825394 0.364571 ( 0.234727) 59 S 155 0.640122 0.415051 ( 0.813757) 60 S 156 0.161278 0.181381 ( 1.000000) H 61 S 157 18.731137 0.214935 ( 0.033495) 61 S 158 2.825394 0.364571 ( 0.234727) 61 S 159 0.640122 0.415051 ( 0.813757) 62 S 160 0.161278 0.181381 ( 1.000000) H 63 S 161 18.731137 0.214935 ( 0.033495) 63 S 162 2.825394 0.364571 ( 0.234727) 63 S 163 0.640122 0.415051 ( 0.813757) 64 S 164 0.161278 0.181381 ( 1.000000) TOTAL NUMBER OF SHELLS = 64 TOTAL NUMBER OF BASIS FUNCTIONS = 196 NUMBER OF ELECTRONS = 86 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 43 NUMBER OF OCCUPIED ORBITALS (BETA ) = 43 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 769.4072549756 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=SADPOINT EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 100 NPRINT= 7 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= T MOLPLT= T RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=B3LYP $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY=200000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP VISUALIZATION CUBE PARAMETERS (AU): STARTING X COORD: -9.228778 # OF X INCREMENTS: 43 X INCR. SIZE: 0.483084 STARTING Y COORD: -9.781825 # OF Y INCREMENTS: 40 Y INCR. SIZE: 0.483084 STARTING Z COORD: -9.377937 # OF Z INCREMENTS: 37 Z INCR. SIZE: 0.483084 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =CUBE WHERE =CUBE OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ---------------- ------------------------------------ DFT CODE OPTIONS PROGRAM WRITTEN BY ALEX A. GRANOVSKY ---------------- ------------------------------------ NRAD = 63 LMAX = 29 ( 302 POINTS PER SHELL) ANGPRN = T RADPRN = T KAP = 5.000 CUTOFF = 1.0E-10 CUTAO = 1.0E-10 CUTWGT = 1.0E-20 CUTORB = 1.0E-15 CUTGG1 = 1.0E-13 CUTGG2 = 1.0E-13 CUTGG3 = 1.0E-13 CUTGG4 = 1.0E-30 B3LYP = NWCHEM O3LYP = DEFAULT 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 = T AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 196 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.09 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=CALC --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=NUMERIC 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 1 ATOM 0 ------------------- COORD 0 NUCLEAR COORDINATES ------------------- VIB 0 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00% ------------- 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 268952 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 43 ORBITALS ARE OCCUPIED ( 12 CORE ORBITALS). 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A 39=A 40=A 41=A 42=A 43=A 44=A 45=A 46=A 47=A 48=A 49=A 50=A 51=A 52=A 53=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.16 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 99.39%, TOTAL = 100.00% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 769.4072549756 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 2.00E-05 SOSCF WILL OPTIMIZE 6579 ORBITAL ROTATIONS, SOGTOL= 250.000 MEMORY REQUIRED FOR SCF STEP= 1171136 WORDS. XC FUNCTIONAL: SLATER + BECKE 88 + HF EXCHANGE, LYP 88 + VWN 1 RPA CORRELATION DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 18935 INTEGRALS, T= 0.03 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -570.554134028 -570.554134028 1.870786063 0.000000000 159039290 1710544 ---------------START SECOND ORDER SCF--------------- SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 0.654851 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 7.287821 2 1 0 -561.015303091 9.538830936 0.113357758 0.467103756 162273303 1621467 SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 9.601602 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.635605 3 2 0 -562.102569585 -1.087266494 0.162997563 0.559303160 155329452 1942701 SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 0.271655 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 4.912344 4 3 0 -563.403366344 -1.300796759 0.265543134 0.470975690 155410189 1931581 SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 1.378972 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.414731 5 4 0 -565.140731009 -1.737364665 0.162183949 0.491803152 156846541 1862139 SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 1.367088 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 6.126068 6 5 0 -566.278906635 -1.138175626 0.132547302 0.488724530 155550123 1927263 SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 0.327589 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 4.379225 7 6 0 -567.300766541 -1.021859906 0.215305135 0.416317290 155840021 1912539 SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 0.189079 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 4.157037 8 7 0 -568.821882229 -1.521115688 0.181399166 0.328527907 157107570 1859387 SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 0.114414 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 3.393471 9 8 0 -570.237973577 -1.416091348 0.418611792 0.383889900 157280995 1855138 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 2.275252 10 9 0 -571.441847849 -1.203874272 0.313291524 0.256057073 157975889 1819587 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 1.402210 11 10 0 -572.109843187 -0.667995338 0.213196429 0.178133827 157555602 1847085 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.913198 12 11 0 -572.380217363 -0.270374176 0.190480547 0.175479787 157631263 1848969 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.467034 13 12 0 -572.530930499 -0.150713136 0.153413262 0.076613342 157261494 1854109 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.346759 14 13 0 -572.599231944 -0.068301445 0.235788918 0.070917174 156502148 1886585 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.209133 15 14 0 -572.627106769 -0.027874825 0.326177327 0.055348941 156667061 1874182 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.286574 16 15 0 -572.654304966 -0.027198197 0.188346279 0.041803273 157257895 1863804 17 16 0 -572.669658402 -0.015353436 0.208793708 0.045602364 155980017 1914570 18 17 0 -572.646201982 0.023456420 0.253825012 0.054594931 157180952 1856533 19 18 0 -572.678786070 -0.032584087 0.368084314 0.028900761 156455470 1885386 20 19 0 -572.647219861 0.031566208 0.197616904 0.042107810 156906285 1871605 21 20 0 -572.688081077 -0.040861215 0.239633604 0.041526991 156056977 1900876 22 21 0 -572.642118998 0.045962079 0.198399767 0.062651679 156649547 1875369 23 22 0 -572.699587493 -0.057468496 0.182976681 0.026608358 155527698 1925195 24 23 0 -572.642095238 0.057492255 0.173661277 0.053339513 156661931 1870611 25 24 0 -572.708115295 -0.066020057 0.190616685 0.024658626 155529697 1920624 26 25 0 -572.647771692 0.060343603 0.177436853 0.066568462 155884299 1895193 27 26 0 -572.708606637 -0.060834944 0.098206079 0.023205660 154945715 1932004 28 27 0 -572.677682135 0.030924502 0.107597715 0.047056483 154646023 1963566 29 28 0 -572.709557890 -0.031875756 0.052389824 0.025206738 153700161 1999959 30 29 0 -572.703170752 0.006387138 0.043416909 0.028469247 151523266 2083166 31 30 0 -572.708702097 -0.005531344 0.024944611 0.027486825 150513076 2124351 32 31 0 -572.706912559 0.001789537 0.026457259 0.027604618 146017566 2321105 33 32 0 -572.709111958 -0.002199399 0.006255721 0.027239517 146567206 2296781 34 33 0 -572.709539225 -0.000427267 0.025737568 0.026976300 137087443 2679898 35 34 0 -572.712770346 -0.003231121 0.037603263 0.023962376 147903515 2238853 36 35 0 -572.717272545 -0.004502199 0.052027900 0.022399786 149006227 2190673 37 36 0 -572.727424213 -0.010151668 0.061621640 0.018023466 150605837 2133884 38 37 0 -572.734499294 -0.007075081 0.053703744 0.011969038 152041624 2077414 39 38 0 -572.735291349 -0.000792056 0.036829864 0.010779095 151133833 2109304 40 39 0 -572.738046853 -0.002755504 0.032681925 0.005649401 149868445 2170508 41 40 0 -572.737730929 0.000315924 0.028501003 0.005939841 148850046 2201259 42 41 0 -572.738861454 -0.001130524 0.016215683 0.002845655 146558746 2290926 43 42 0 -572.738798881 0.000062573 0.009823178 0.004095467 146219228 2314411 44 43 0 -572.739132046 -0.000333165 0.007776836 0.003474018 143366553 2433911 45 44 0 -572.739105423 0.000026623 0.005973887 0.003069218 141836281 2502034 46 45 0 -572.739217981 -0.000112558 0.006899509 0.003165936 138878632 2614025 47 46 0 -572.739230645 -0.000012663 0.003582487 0.003376290 139856087 2572514 48 47 0 -572.739324569 -0.000093924 0.006052437 0.003121723 136358480 2716093 49 48 0 -572.739457944 -0.000133376 0.008061622 0.002387753 141022699 2536805 50 49 0 -572.739615078 -0.000157134 0.007413181 0.001986892 140831853 2537792 51 50 0 -572.739713009 -0.000097931 0.007351716 0.001149302 141283147 2516094 52 51 0 -572.739769243 -0.000056235 0.003463062 0.000686090 139440340 2575599 53 52 0 -572.739782970 -0.000013727 0.002593293 0.000736386 136566461 2694527 54 53 0 -572.739797774 -0.000014804 0.001685795 0.000289532 134109094 2786820 55 54 0 -572.739800523 -0.000002749 0.001188035 0.000381654 133439363 2827850 56 55 0 -572.739805458 -0.000004935 0.000865769 0.000140138 129217932 2984071 57 56 0 -572.739805191 0.000000267 0.000630223 0.000171908 129167076 3001324 58 57 0 -572.739806628 -0.000001437 0.000322574 0.000044549 140947481 2523240 59 58 0 -572.739806550 0.000000078 0.000177015 0.000060169 136516797 2704029 60 59 0 -572.739806710 -0.000000160 0.000107854 0.000012792 146850044 2271010 61 60 0 -572.739806705 0.000000005 0.000061511 0.000018336 143143131 2442855 ---------------DISABLING FDIFF OPTION--------------- 62 61 0 -572.739806732 -0.000000028 0.000033996 0.000003886 160635476 1680436 63 62 0 -572.739806731 0.000000002 0.000026978 0.000007742 160635602 1680434 64 63 0 -572.739806733 -0.000000003 0.000009970 0.000001564 160635476 1680436 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1612.1 SECONDS ( 25.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 349.6 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 28.1, LAST ITERATION= 27.2 TIME TO SOLVE SCF EQUATIONS= 1.5 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7398067334 AFTER 64 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9830029443 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998088572 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -19.1563 -19.1252 -19.1238 -10.3212 -10.3164 A A A A A 1 C 1 S -0.000014 -0.000018 -0.000017 -0.000104 0.000118 2 C 1 S -0.000074 -0.000096 -0.000064 -0.000499 0.000392 3 C 1 X -0.000005 0.000010 0.000022 0.000047 -0.000047 4 C 1 Y 0.000002 -0.000017 0.000033 -0.000065 0.000081 5 C 1 Z 0.000016 -0.000018 0.000053 -0.000034 -0.000010 6 C 1 S 0.000470 0.000297 0.000782 0.000108 -0.001553 7 C 1 X 0.000039 -0.000013 -0.000308 -0.000148 0.000547 8 C 1 Y 0.000177 0.000176 0.000362 -0.001124 -0.000845 9 C 1 Z 0.000418 0.000071 0.000009 0.000906 0.000220 10 C 1 XX -0.000009 -0.000003 -0.000056 0.000137 0.000069 11 C 1 YY -0.000002 -0.000008 -0.000007 -0.000213 0.000049 12 C 1 ZZ -0.000018 -0.000037 -0.000010 -0.000128 0.000148 13 C 1 XY -0.000016 -0.000005 -0.000028 0.000031 0.000033 14 C 1 XZ -0.000025 0.000012 -0.000011 -0.000107 0.000001 15 C 1 YZ 0.000018 0.000005 0.000002 -0.000053 -0.000020 16 C 2 S 0.000005 -0.000002 -0.000020 -0.000204 -0.000009 17 C 2 S 0.000132 0.000004 -0.000082 -0.001014 0.000025 18 C 2 X -0.000025 -0.000002 0.000018 -0.000130 -0.000047 19 C 2 Y 0.000023 -0.000016 0.000021 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YOU ARE USING OUTDATED VERSION OF THE FIREFLY! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 1613.75 , TOTAL = 1614.2 SECONDS ( 26.9 MIN) WALL CLOCK TIME: STEP = 1649.62 , TOTAL = 1650.0 SECONDS ( 27.5 MIN) CPU UTILIZATION: STEP = 97.83%, TOTAL = 97.83% ---------------------------------- properties for the R-B3LYP density ---------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -2305.3601283048 TWO ELECTRON ENERGY = 963.2130665958 NUCLEAR REPULSION ENERGY = 769.4072549756 ------------------ TOTAL ENERGY = -572.7398067334 ELECTRON-ELECTRON POTENTIAL ENERGY = 963.2130665958 NUCLEUS-ELECTRON POTENTIAL ENERGY = -2875.5729263447 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 769.4072549756 ------------------ TOTAL POTENTIAL ENERGY = -1142.9526047733 TOTAL KINETIC ENERGY = 570.2127980399 VIRIAL RATIO (V/T) = 2.0044316941 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR 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-0.000504 0.059700 19 0.000011 0.000008 0.000051 0.000065 0.007927 20 0.000002 0.000012 0.000450 -0.000026 0.008217 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.011774 0.349524 0.130823 0.132973 0.113824 2 0.002126 0.029752 0.637451 0.017873 0.122168 3 0.000017 0.000425 0.026727 0.000427 0.002639 4 0.001320 0.092375 0.590248 0.015201 0.211209 5 -0.000019 0.002326 0.030579 0.000364 0.057038 6 0.018421 0.383423 0.109749 0.095456 0.234071 7 0.041038 0.119622 0.121099 0.350141 0.135419 8 0.001566 -0.000004 0.003938 0.059491 0.000430 9 0.004957 0.000919 0.047286 0.017412 0.053687 10 0.151308 0.035278 0.014969 0.207586 0.131759 11 0.021413 0.257291 0.096910 0.364182 0.053490 12 0.023007 0.360067 0.059378 0.351339 0.263442 13 0.150894 0.059292 0.010396 0.203454 0.269966 14 0.693795 0.001043 0.034548 0.146746 0.067156 15 0.400395 0.016037 0.001275 0.007666 0.044626 16 0.470441 0.010679 0.001464 0.007915 0.063990 17 0.000946 0.105632 0.020230 -0.000600 0.086032 18 0.002966 0.087711 0.059297 -0.000818 0.006087 19 0.002064 0.041364 0.003532 0.008397 0.079333 20 0.001569 0.047245 0.000101 0.014795 0.003634 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.241542 0.211175 0.259356 0.088774 0.110376 2 0.294898 0.306358 0.048385 0.138819 0.009655 3 0.072146 0.058553 0.012704 0.044834 -0.000041 4 0.171427 0.301764 0.026763 0.130509 0.026180 5 0.016448 0.054071 0.007125 0.042953 0.012228 6 0.146987 0.230184 0.220630 0.157662 0.054532 7 0.162439 0.011368 0.408383 0.439949 0.067145 8 0.003051 0.000049 0.135027 0.162303 0.008139 9 0.091796 0.000280 0.019331 0.017459 0.000957 10 0.178460 0.118012 0.016034 0.135220 0.279839 11 0.265486 0.161224 0.192717 0.107667 0.097746 12 0.061075 0.210780 0.200318 0.128875 0.057669 13 0.035493 0.145275 0.039523 0.124825 0.228475 14 0.042604 0.030799 0.058627 0.104546 0.576905 15 0.038187 0.018667 0.006863 0.046675 0.168949 16 0.018143 0.027366 0.002813 0.030171 0.225143 17 0.000728 0.063437 0.073052 0.004121 0.001623 18 0.089153 0.030585 0.086047 0.006995 0.004725 19 0.000872 0.017819 0.074540 0.057251 0.014461 20 0.069063 0.002235 0.111763 0.030390 0.055294 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.172767 0.036263 0.044363 0.149614 0.129672 2 0.209245 0.190883 0.100044 0.286896 0.218228 3 0.114211 0.016335 0.036447 0.058037 0.014330 4 0.168975 0.218159 0.217093 0.405550 0.422610 5 0.077780 0.051466 0.119660 0.001606 0.162088 6 0.073318 0.125984 0.170555 0.328276 0.034194 7 0.030651 0.039810 0.123674 0.100357 0.063048 8 0.000583 0.000237 0.002155 0.025710 0.015750 9 0.014519 0.003739 0.103100 0.054968 0.000342 10 0.101639 0.256471 0.044665 0.062593 0.108649 11 0.217409 0.123334 0.169946 0.042798 0.026987 12 0.155891 0.219641 0.177569 0.061033 0.044133 13 0.142778 0.176693 0.121814 0.030380 0.031767 14 0.100825 0.239769 0.015512 0.042852 0.064109 15 0.033843 0.110037 0.158574 0.207631 0.451965 16 0.066093 0.066832 0.267615 0.085676 0.131817 17 0.100496 0.075727 0.014915 0.003921 0.015980 18 0.128241 0.005534 0.045215 0.001559 0.007492 19 0.018284 0.042433 0.064217 0.044381 0.000695 20 0.072454 0.000652 0.002867 0.006160 0.056143 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.165822 0.087848 0.197277 0.039789 0.130805 2 0.293353 0.145571 0.016556 0.028454 0.062086 3 0.154323 0.092608 0.000428 0.013993 0.001553 4 0.014717 0.013782 0.057669 0.019239 0.095831 5 0.005182 0.013600 0.045867 0.007107 0.004283 6 0.110575 0.194189 0.095138 0.077000 0.044389 7 0.096169 0.053903 0.121893 0.253533 0.006548 8 0.014003 0.002246 0.040580 0.058575 0.000523 9 0.028988 0.027246 0.044098 0.057769 0.000451 10 0.055718 0.139099 0.096823 0.047073 0.380523 11 0.075772 0.062407 0.213271 0.285775 0.032375 12 0.024107 0.100430 0.188105 0.199956 0.123495 13 0.149076 0.127569 0.102302 0.143173 0.279902 14 0.042588 0.085064 0.425618 0.376769 0.010402 15 0.079536 0.387562 0.135954 0.112154 0.472575 16 0.571778 0.329394 0.028004 0.259548 0.330968 17 0.000307 0.001014 0.021482 0.001196 0.010131 18 0.021676 0.003625 0.001575 0.010022 0.003076 19 0.048288 0.115717 0.030444 0.003595 0.009406 20 0.048022 0.017124 0.136917 0.005278 0.000677 36 37 38 39 40 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.069144 0.483674 0.094417 0.356670 0.027237 2 0.045197 0.064286 0.089576 0.066398 0.153394 3 0.001116 0.043036 0.001234 0.010270 0.002880 4 0.045183 0.033462 0.071796 0.041591 0.148083 5 0.015729 0.035147 0.001568 0.010745 0.004072 6 0.109603 0.338595 0.059604 0.323061 0.034690 7 0.182413 0.566830 0.234982 0.094037 0.031618 8 0.003304 0.000944 0.173771 0.005062 0.018921 9 0.024125 0.008098 0.066821 0.005274 0.010136 10 0.038556 0.027598 0.138229 0.022685 0.070827 11 0.155666 0.104606 0.054448 0.223282 0.066802 12 0.220140 0.040350 0.064814 0.224160 0.072773 13 0.058984 0.020775 0.140426 0.045294 0.036592 14 0.680787 0.021528 0.209796 0.011903 0.163305 15 0.052895 0.013019 0.341641 0.188587 0.748473 16 0.094294 0.021410 0.239127 0.304508 0.403226 17 0.089980 0.018341 0.009237 0.022427 0.004388 18 0.044665 0.043181 0.004702 0.039460 0.001614 19 0.046383 0.043343 0.003299 0.003285 0.000161 20 0.021837 0.071777 0.000512 0.001300 0.000805 41 42 43 2.000000 2.000000 2.000000 1 0.021766 0.036555 0.006080 2 0.021382 0.503489 0.014342 3 0.000067 0.002472 0.001888 4 0.009027 0.526309 0.004101 5 0.001855 0.000022 0.002179 6 0.058479 0.060766 0.008927 7 0.070953 0.071245 0.001902 8 0.074500 0.062162 0.000170 9 0.033841 0.020616 0.000277 10 0.055864 0.024491 0.067149 11 0.093038 0.165767 0.053621 12 0.059092 0.105879 0.043035 13 0.049910 0.024794 0.061813 14 0.592926 0.313692 0.267094 15 0.424819 0.010614 0.624708 16 0.430640 0.053386 0.827460 17 -0.000347 0.001302 0.008466 18 0.001505 0.012448 0.006010 19 0.000569 0.002155 0.000081 20 0.000114 0.001834 0.000697 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99278 1.97573 2 C 1 S 0.68453 0.36979 3 C 1 X 0.67085 0.61317 4 C 1 Y 0.71589 0.64313 5 C 1 Z 0.65681 0.60148 6 C 1 S 0.65266 0.31161 7 C 1 X 0.24312 0.36421 8 C 1 Y 0.23949 0.39942 9 C 1 Z 0.24256 0.35999 10 C 1 XX -0.00591 0.14463 11 C 1 YY 0.00204 0.16117 12 C 1 ZZ -0.00083 0.14591 13 C 1 XY 0.00934 0.01751 14 C 1 XZ 0.01089 0.01919 15 C 1 YZ 0.01304 0.02162 16 C 2 S 1.99289 1.97662 17 C 2 S 0.70114 0.37283 18 C 2 X 0.67482 0.60627 19 C 2 Y 0.73386 0.64635 20 C 2 Z 0.64104 0.58362 21 C 2 S 0.58885 0.30109 22 C 2 X 0.30773 0.40613 23 C 2 Y 0.17933 0.33895 24 C 2 Z 0.35677 0.40667 25 C 2 XX -0.00864 0.14108 26 C 2 YY 0.00046 0.18025 27 C 2 ZZ -0.00753 0.13333 28 C 2 XY 0.01137 0.02350 29 C 2 XZ 0.00714 0.01304 30 C 2 YZ 0.01052 0.02177 31 H 3 S 0.52151 0.47387 32 H 3 S 0.26305 0.32288 33 C 4 S 1.99309 1.97627 34 C 4 S 0.69530 0.36651 35 C 4 X 0.66483 0.59340 36 C 4 Y 0.76061 0.67323 37 C 4 Z 0.65526 0.59024 38 C 4 S 0.58801 0.30149 39 C 4 X 0.26163 0.39431 40 C 4 Y 0.19360 0.35441 41 C 4 Z 0.34025 0.40635 42 C 4 XX -0.00475 0.14711 43 C 4 YY -0.00016 0.16991 44 C 4 ZZ -0.00287 0.13620 45 C 4 XY 0.00925 0.01844 46 C 4 XZ 0.00861 0.01596 47 C 4 YZ 0.00864 0.01778 48 H 5 S 0.51508 0.46339 49 H 5 S 0.26944 0.31770 50 C 6 S 1.99269 1.97550 51 C 6 S 0.68245 0.36626 52 C 6 X 0.67883 0.61058 53 C 6 Y 0.70159 0.63842 54 C 6 Z 0.67037 0.61025 55 C 6 S 0.64754 0.30779 56 C 6 X 0.23636 0.36947 57 C 6 Y 0.22749 0.38752 58 C 6 Z 0.26300 0.36275 59 C 6 XX 0.00173 0.15768 60 C 6 YY -0.00681 0.14107 61 C 6 ZZ 0.00287 0.15002 62 C 6 XY 0.00819 0.01617 63 C 6 XZ 0.01388 0.02436 64 C 6 YZ 0.01090 0.01927 65 C 7 S 1.99283 1.97613 66 C 7 S 0.67154 0.37755 67 C 7 X 0.73212 0.65012 68 C 7 Y 0.65811 0.61086 69 C 7 Z 0.71871 0.65096 70 C 7 S 0.67964 0.29819 71 C 7 X 0.32765 0.41129 72 C 7 Y 0.28266 0.35857 73 C 7 Z 0.28226 0.40665 74 C 7 XX 0.01589 0.16546 75 C 7 YY -0.00375 0.15014 76 C 7 ZZ 0.01397 0.18814 77 C 7 XY 0.01339 0.02420 78 C 7 XZ 0.00729 0.01448 79 C 7 YZ 0.00924 0.01756 80 H 8 S 0.54215 0.51919 81 H 8 S 0.33950 0.36964 82 H 9 S 0.55579 0.51718 83 H 9 S 0.24037 0.28994 84 C 10 S 1.99310 1.96949 85 C 10 S 0.72413 0.37158 86 C 10 X 0.67119 0.57236 87 C 10 Y 0.68820 0.60514 88 C 10 Z 0.55884 0.48393 89 C 10 S 0.37912 0.26791 90 C 10 X 0.08427 0.29633 91 C 10 Y 0.06849 0.25457 92 C 10 Z 0.22136 0.34180 93 C 10 XX 0.00804 0.18049 94 C 10 YY 0.00826 0.19057 95 C 10 ZZ -0.01911 0.12656 96 C 10 XY 0.03533 0.07481 97 C 10 XZ 0.01818 0.03587 98 C 10 YZ 0.02180 0.04421 99 C 11 S 1.99322 1.97540 100 C 11 S 0.69505 0.38334 101 C 11 X 0.72671 0.64353 102 C 11 Y 0.67105 0.60738 103 C 11 Z 0.72361 0.67047 104 C 11 S 0.59615 0.28813 105 C 11 X 0.12990 0.32946 106 C 11 Y 0.21065 0.35125 107 C 11 Z 0.34644 0.43128 108 C 11 XX 0.02349 0.18636 109 C 11 YY -0.00131 0.16288 110 C 11 ZZ -0.01337 0.13391 111 C 11 XY 0.01401 0.02911 112 C 11 XZ 0.01332 0.02575 113 C 11 YZ 0.00651 0.01221 114 C 12 S 1.99327 1.97539 115 C 12 S 0.69564 0.38323 116 C 12 X 0.70886 0.62996 117 C 12 Y 0.70524 0.63713 118 C 12 Z 0.69938 0.64391 119 C 12 S 0.59081 0.28795 120 C 12 X 0.18141 0.33493 121 C 12 Y 0.22081 0.35521 122 C 12 Z 0.32648 0.41997 123 C 12 XX 0.01836 0.17688 124 C 12 YY 0.00350 0.17440 125 C 12 ZZ -0.01210 0.13606 126 C 12 XY 0.01378 0.02636 127 C 12 XZ 0.01219 0.02279 128 C 12 YZ 0.00690 0.01386 129 C 13 S 1.99299 1.96975 130 C 13 S 0.72450 0.37203 131 C 13 X 0.70938 0.60297 132 C 13 Y 0.64437 0.56852 133 C 13 Z 0.56673 0.49202 134 C 13 S 0.40464 0.26902 135 C 13 X 0.03857 0.29212 136 C 13 Y 0.10502 0.25530 137 C 13 Z 0.22558 0.34027 138 C 13 XX 0.01880 0.21148 139 C 13 YY 0.00613 0.17780 140 C 13 ZZ -0.01909 0.13045 141 C 13 XY 0.02545 0.04866 142 C 13 XZ 0.02218 0.04438 143 C 13 YZ 0.01656 0.03299 144 O 14 S 1.99268 1.97609 145 O 14 S 0.93532 0.78095 146 O 14 X 0.96274 0.91965 147 O 14 Y 0.83703 0.78179 148 O 14 Z 1.05522 1.02234 149 O 14 S 1.02565 0.43548 150 O 14 X 0.55784 0.61433 151 O 14 Y 0.34669 0.40572 152 O 14 Z 0.65352 0.66813 153 O 14 XX -0.00720 0.17533 154 O 14 YY 0.01054 0.17830 155 O 14 ZZ -0.01465 0.17826 156 O 14 XY 0.01643 0.02862 157 O 14 XZ 0.00540 0.00765 158 O 14 YZ 0.00632 0.01309 159 O 15 S 1.99229 1.97624 160 O 15 S 0.90539 0.72292 161 O 15 X 0.90806 0.85418 162 O 15 Y 1.07651 1.02051 163 O 15 Z 0.88982 0.84429 164 O 15 S 1.06416 0.46773 165 O 15 X 0.51875 0.59153 166 O 15 Y 0.56235 0.59247 167 O 15 Z 0.55444 0.59684 168 O 15 XX -0.00815 0.17743 169 O 15 YY -0.01034 0.17705 170 O 15 ZZ -0.01038 0.17401 171 O 15 XY 0.00884 0.01704 172 O 15 XZ 0.00449 0.00735 173 O 15 YZ 0.00617 0.00993 174 O 16 S 1.99230 1.97628 175 O 16 S 0.90783 0.72793 176 O 16 X 0.85688 0.79227 177 O 16 Y 1.13913 1.09571 178 O 16 Z 0.87810 0.83130 179 O 16 S 1.05805 0.46643 180 O 16 X 0.45575 0.54956 181 O 16 Y 0.62878 0.62945 182 O 16 Z 0.54506 0.59207 183 O 16 XX -0.00360 0.18507 184 O 16 YY -0.01255 0.17076 185 O 16 ZZ -0.00969 0.17640 186 O 16 XY 0.00724 0.01534 187 O 16 XZ 0.00772 0.01270 188 O 16 YZ 0.00343 0.00616 189 H 17 S 0.55706 0.49209 190 H 17 S 0.24271 0.27593 191 H 18 S 0.55822 0.48527 192 H 18 S 0.25613 0.27140 193 H 19 S 0.51860 0.47310 194 H 19 S 0.26599 0.32158 195 H 20 S 0.51656 0.47095 196 H 20 S 0.27357 0.32226 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.2932666 2 0.3785083 5.1811984 3 -0.0370722 0.3719614 0.4791569 4 -0.0425728 0.6144703 -0.0350504 5.1534254 5 0.0044742 -0.0494007 -0.0046699 0.3800482 0.4773520 6 -0.0353291 -0.0589964 0.0039851 0.3727109 -0.0253305 7 0.2717433 -0.0494645 0.0048118 -0.0353218 0.0032394 8 -0.0359081 0.0016324 -0.0001118 0.0003128 -0.0000636 9 -0.0444550 0.0062354 -0.0000616 0.0061841 -0.0000239 10 -0.0004612 -0.0276498 0.0003094 -0.0038016 -0.0003787 11 -0.0731807 -0.0420875 -0.0009791 -0.0942863 0.0024457 12 0.2051801 -0.0771233 -0.0007265 -0.0487634 -0.0008266 13 -0.0930937 -0.0190868 0.0070052 -0.0113101 0.0005318 14 -0.0127791 -0.0156650 -0.0078751 -0.0619031 -0.0018654 15 -0.0000337 -0.0037575 -0.0000246 -0.0282741 0.0000779 16 -0.0044341 -0.0271341 0.0049033 0.0004280 -0.0001149 17 -0.0674610 0.0077027 -0.0003571 0.0013315 0.0000388 18 0.0199371 0.0034706 0.0000158 0.0080454 -0.0003333 19 0.0042703 0.0038905 -0.0000687 -0.0079186 -0.0006310 20 0.3966644 -0.0089637 -0.0005883 0.0035410 -0.0000536 6 7 8 9 10 6 5.2665157 7 0.2642969 6.0094125 8 -0.0295575 0.3193250 0.6482061 9 -0.0464262 0.5059818 -0.0692642 0.6756455 10 -0.0952549 0.0207399 -0.0007930 0.0094891 4.6873274 11 0.2289271 -0.3169384 0.0291699 -0.1145119 0.1828975 12 -0.0580460 -0.3294252 0.0277215 -0.1184514 -0.0623360 13 0.0020354 0.0300544 -0.0009956 0.0116159 0.0222878 14 -0.0027314 -0.0006783 0.0000343 -0.0010658 0.1714925 15 -0.0025870 -0.0000304 0.0000044 -0.0000747 0.5457807 16 -0.0001014 0.0000657 0.0000032 -0.0000658 0.0121810 17 0.0163921 -0.0801761 0.0026055 -0.0211121 0.0024464 18 -0.0691618 -0.0720853 -0.0008548 -0.0120366 -0.0030873 19 0.3960912 -0.0743594 -0.0052114 0.0040456 -0.0001306 20 0.0036666 -0.0696448 -0.0046076 0.0045130 0.0001500 11 12 13 14 15 11 5.7472380 12 0.4601552 5.7474525 13 -0.0617047 0.1928954 4.7055445 14 -0.0541614 -0.0273482 0.1600924 8.6789359 15 -0.0430932 0.0014623 0.0085380 -0.1844343 8.1704623 16 0.0011918 -0.0395583 0.5380235 -0.2618444 -0.0009796 17 -0.0536011 0.4070301 -0.0121338 0.0037036 0.0000083 18 0.3908758 -0.0617100 0.0036067 0.0019255 -0.0007635 19 -0.0657652 0.0122027 0.0000782 -0.0001559 0.0001210 20 0.0128139 -0.0652557 -0.0021696 -0.0001464 0.0000035 16 17 18 19 20 16 8.2322137 17 -0.0004131 0.6173643 18 0.0000212 -0.0070706 0.6288557 19 0.0000021 -0.0007751 -0.0141575 0.5332782 20 0.0000434 -0.0157545 -0.0011453 -0.0002127 0.5372770 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.127264 -0.127264 6.148562 -0.148562 2 C 6.189741 -0.189741 6.151499 -0.151499 3 H 0.784564 0.215436 0.796751 0.203249 4 C 6.171295 -0.171295 6.161616 -0.161616 5 H 0.784516 0.215484 0.781087 0.218913 6 C 6.131099 -0.131099 6.137096 -0.137096 7 C 6.401546 -0.401546 6.300309 -0.300309 8 H 0.881647 0.118353 0.888825 0.111175 9 H 0.796161 0.203839 0.807114 0.192886 10 C 5.461209 0.538791 5.815638 0.184362 11 C 6.135405 -0.135405 6.230441 -0.230441 12 C 6.164529 -0.164529 6.218024 -0.218024 13 C 5.481815 0.518185 5.807743 0.192257 14 O 8.383530 -0.383530 8.185748 -0.185748 15 O 8.462406 -0.462406 8.229536 -0.229536 16 O 8.454431 -0.454431 8.227433 -0.227433 17 H 0.799769 0.200231 0.768019 0.231981 18 H 0.814348 0.185652 0.756674 0.243326 19 H 0.784594 0.215406 0.794678 0.205322 20 H 0.790131 0.209869 0.793208 0.206792 ------------------------------- 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 1.550 1.032 1 7 1.560 0.921 1 12 1.612 0.764 1 20 1.090 0.922 2 3 1.080 0.900 2 4 1.340 1.723 2 13 2.149 0.061 4 5 1.080 0.904 4 6 1.530 1.020 4 10 2.045 0.105 6 7 1.560 0.923 6 11 1.614 0.772 6 19 1.090 0.917 7 8 1.090 0.915 7 9 1.090 0.864 10 11 1.520 0.906 10 14 1.420 0.905 10 15 1.210 1.815 11 12 1.550 0.942 11 18 0.984 0.902 12 13 1.496 0.943 12 17 1.000 0.906 13 14 1.420 0.877 13 16 1.210 1.849 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.743 3.743 0.000 2 C 3.843 3.843 0.000 3 H 0.929 0.929 0.000 4 C 3.829 3.829 0.000 5 H 0.931 0.931 0.000 6 C 3.750 3.750 0.000 7 C 3.654 3.654 0.000 8 H 0.934 0.934 0.000 9 H 0.872 0.872 0.000 10 C 3.820 3.820 0.000 11 C 3.619 3.619 0.000 12 C 3.655 3.655 0.000 13 C 3.831 3.831 0.000 14 O 1.913 1.913 0.000 15 O 2.005 2.005 0.000 16 O 2.002 2.002 0.000 17 H 0.895 0.895 0.000 18 H 0.910 0.910 0.000 19 H 0.911 0.911 0.000 20 H 0.916 0.916 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 6.674954 -1.024286 1.053831 6.834818 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.06 , TOTAL = 1614.2 SECONDS ( 26.9 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 1650.0 SECONDS ( 27.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 97.83% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 1614.2 SECONDS ( 26.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1650.0 SECONDS ( 27.5 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 97.83% BEGINNING ONE ELECTRON GRADIENT... TIME TO DO DFT GRADIENT INTEGRALS= 9.70 TIME TO DO ORDINARY GRADIENT INTEGRALS= 0.69 ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.39 , TOTAL = 1624.6 SECONDS ( 27.1 MIN) WALL CLOCK TIME: STEP = 10.43 , TOTAL = 1660.5 SECONDS ( 27.7 MIN) CPU UTILIZATION: STEP = 99.65%, TOTAL = 97.84% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. SCHWARZ SCREENING SKIPPED 722901 BLOCKS, COMPUTED 1219266 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.66 , TOTAL = 1677.3 SECONDS ( 28.0 MIN) WALL CLOCK TIME: STEP = 52.72 , TOTAL = 1713.2 SECONDS ( 28.6 MIN) CPU UTILIZATION: STEP = 99.89%, TOTAL = 97.90% THE VIB 0 GRADIENT RMS = 6.70226541E-02 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -572.7398067334 -9.915112346E-03-7.103696858E-02-3.790108970E-02-7.342686721E-02 4.836095593E-02 5.932045228E-02 1.769108587E-03-1.265009468E-03-2.151580423E-03-6.894153473E-02 1.526351335E-02 5.930665937E-02-1.089549812E-02-2.182486429E-02-7.290181751E-03 1.344702769E-02 5.924384812E-02-3.411917386E-02-1.543211214E-01 2.555400452E-02 1.484734713E-01-1.827800257E-02-1.246307233E-03 8.017897917E-03-6.208517215E-02 6.976380806E-04 6.723805388E-03 1.228794319E-01 1.237419179E-02-1.480981430E-02 1.559240633E-01-1.885671500E-02 2.266036641E-02 1.267281052E-01-8.371056251E-03 2.781898150E-02 1.261150921E-01-6.228833623E-02-1.504643063E-02-1.054124590E-01 -3.133292540E-02-7.563472087E-02-4.936732613E-02-1.094871972E-01-2.633146404E-02 -1.411121541E-02 1.769575553E-01-1.196733059E-02 1.857441975E-02 6.569518803E-02 -9.726557798E-02-1.157559511E-02-6.622255988E-02-1.226984796E-01 5.990050398E-04 -5.271967271E-02 5.065150421E-02 1.229365071E-02 4.050471717E-02 6.224270540E-02 6.674954341E+00-1.024286074E+00 1.053830953E+00 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.337249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 1677.4 SECONDS ( 28.0 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 1713.3 SECONDS ( 28.6 MIN) CPU UTILIZATION: STEP = 98.18%, TOTAL = 97.90% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 1677.5 SECONDS ( 28.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 1713.4 SECONDS ( 28.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 97.90% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739875237 -572.739875237 0.001170400 0.000232633 160622016 1680945 2 1 0 -572.739888513 -0.000013276 0.000840739 0.000133163 129901897 2968431 3 2 0 -572.739887221 0.000001292 0.000584306 0.000246425 124589365 3185604 4 3 0 -572.739889400 -0.000002180 0.000211034 0.000034755 121653300 3305406 5 4 0 -572.739889253 0.000000147 0.000143627 0.000056471 115710374 3537763 6 5 0 -572.739889488 -0.000000234 0.000045159 0.000008244 111953393 3682454 7 6 0 -572.739889482 0.000000005 0.000030269 0.000013909 103389136 4028888 8 7 0 -572.739889495 -0.000000012 0.000010083 0.000002159 119760558 3386996 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 168.6 SECONDS ( 21.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.3 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.9, LAST ITERATION= 20.2 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7398894947 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9829015002 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998185182 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 168.85 , TOTAL = 1846.3 SECONDS ( 30.8 MIN) WALL CLOCK TIME: STEP = 171.95 , TOTAL = 1885.3 SECONDS ( 31.4 MIN) CPU UTILIZATION: STEP = 98.20%, TOTAL = 97.93% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.34 , TOTAL = 1856.7 SECONDS ( 30.9 MIN) WALL CLOCK TIME: STEP = 10.36 , TOTAL = 1895.7 SECONDS ( 31.6 MIN) CPU UTILIZATION: STEP = 99.81%, TOTAL = 97.94% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.31 , TOTAL = 1909.0 SECONDS ( 31.8 MIN) WALL CLOCK TIME: STEP = 52.36 , TOTAL = 1948.0 SECONDS ( 32.5 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 97.99% $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -572.7398894947 -6.613190423E-03-7.209366485E-02-3.676228221E-02-7.418387707E-02 4.857227304E-02 5.883686154E-02 1.674654691E-03-1.121395181E-03-2.220115400E-03-6.896283736E-02 1.535320703E-02 5.920055180E-02-1.086354049E-02-2.181579058E-02-7.313103850E-03 1.342902534E-02 5.917801295E-02-3.409587837E-02-1.551843658E-01 2.526072020E-02 1.482819139E-01-1.842336086E-02-1.471069833E-03 7.884178783E-03-6.210326672E-02 6.849631588E-04 6.647918397E-03 1.228964062E-01 1.237338866E-02-1.475237046E-02 1.558815001E-01-1.872163831E-02 2.272123111E-02 1.263201818E-01-8.331319534E-03 2.800976133E-02 1.257747123E-01-6.232057455E-02-1.469290962E-02-1.053940824E-01 -3.133327150E-02-7.570277909E-02-4.936366173E-02-1.094985030E-01-2.634501134E-02 -1.408259112E-02 1.769998004E-01-1.199679672E-02 1.860824055E-02 6.573374362E-02 -9.717715077E-02-1.157467905E-02-6.621649993E-02-1.226854177E-01 6.064735455E-04 -5.272816960E-02 5.066180509E-02 1.155825839E-02 4.149578782E-02 6.149959364E-02 6.669563881E+00-1.026675899E+00 1.051553012E+00 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.511684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 1909.1 SECONDS ( 31.8 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 1948.2 SECONDS ( 32.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 97.99% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.06 , TOTAL = 1909.1 SECONDS ( 31.8 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 1948.2 SECONDS ( 32.5 MIN) CPU UTILIZATION: STEP = 86.11%, TOTAL = 97.99% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740478172 -572.740478172 0.001448638 0.000260897 160649244 1679777 2 1 0 -572.740490970 -0.000012798 0.000736843 0.000113422 129171010 2981454 3 2 0 -572.740490190 0.000000780 0.000455960 0.000206121 123321270 3240896 4 3 0 -572.740491723 -0.000001533 0.000215343 0.000030948 120418374 3353397 5 4 0 -572.740491598 0.000000125 0.000139065 0.000049819 115793771 3546216 6 5 0 -572.740491813 -0.000000216 0.000047724 0.000009772 111152706 3724384 7 6 0 -572.740491795 0.000000019 0.000031660 0.000019157 103259325 4044332 8 7 0 -572.740491808 -0.000000013 0.000007990 0.000001281 119859006 3390668 9 8 0 -572.740491808 0.000000000 0.000004473 0.000001820 108272705 3849101 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 188.0 SECONDS ( 20.9 SEC/ITER) OF THE ABOVE TIME, DFT PART= 50.2 SECONDS ( 5.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 28.4, LAST ITERATION= 18.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7404918080 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9841276810 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998078650 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 188.25 , TOTAL = 2097.4 SECONDS ( 35.0 MIN) WALL CLOCK TIME: STEP = 189.27 , TOTAL = 2137.5 SECONDS ( 35.6 MIN) CPU UTILIZATION: STEP = 99.46%, TOTAL = 98.12% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.50 , TOTAL = 2107.9 SECONDS ( 35.1 MIN) WALL CLOCK TIME: STEP = 10.62 , TOTAL = 2148.1 SECONDS ( 35.8 MIN) CPU UTILIZATION: STEP = 98.87%, TOTAL = 98.13% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.38 , TOTAL = 2160.3 SECONDS ( 36.0 MIN) WALL CLOCK TIME: STEP = 52.43 , TOTAL = 2200.5 SECONDS ( 36.7 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 98.17% $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -572.7404918080 -1.095608464E-02-6.596652089E-02-3.907800661E-02-7.342088527E-02 4.747089023E-02 5.939471535E-02 1.707118731E-03-1.191575608E-03-2.188248780E-03-6.872727055E-02 1.498988594E-02 5.949759359E-02-1.092572139E-02-2.189371214E-02-7.296656503E-03 1.339518372E-02 5.887460950E-02-3.421536939E-02-1.546493407E-01 2.456945135E-02 1.484224155E-01-1.826696566E-02-1.233794596E-03 8.040866988E-03-6.206833614E-02 7.118849058E-04 6.733504149E-03 1.228615605E-01 1.231839472E-02-1.482781908E-02 1.559784568E-01-1.904276508E-02 2.247805858E-02 1.267379795E-01-8.694032718E-03 2.776550170E-02 1.262443846E-01-6.223529405E-02-1.498516091E-02-1.054419148E-01 -3.130613638E-02-7.564026738E-02-4.936687524E-02-1.094726935E-01-2.633112590E-02 -1.414238701E-02 1.769602139E-01-1.199351934E-02 1.861174850E-02 6.574092630E-02 -9.719057635E-02-1.155618166E-02-6.626509830E-02-1.226961484E-01 6.408485343E-04 -5.276827324E-02 5.065253160E-02 1.334468222E-02 3.843363966E-02 6.345771116E-02 6.671431679E+00-1.025132683E+00 1.053702658E+00 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.748349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 2160.4 SECONDS ( 36.0 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 2200.7 SECONDS ( 36.7 MIN) CPU UTILIZATION: STEP = 95.64%, TOTAL = 98.17% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 2160.5 SECONDS ( 36.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 2200.7 SECONDS ( 36.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.17% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740152889 -572.740152889 0.001736287 0.000318466 160640261 1680214 2 1 0 -572.740167917 -0.000015029 0.001146468 0.000163295 130235469 2960525 3 2 0 -572.740167769 0.000000148 0.000670951 0.000176088 125969454 3127404 4 3 0 -572.740170067 -0.000002298 0.000333822 0.000049409 123366205 3236414 5 4 0 -572.740169723 0.000000344 0.000203269 0.000090395 117844661 3466337 6 5 0 -572.740170238 -0.000000514 0.000065630 0.000011063 114422056 3602798 7 6 0 -572.740170224 0.000000014 0.000036063 0.000017314 106331245 3926044 8 7 0 -572.740170241 -0.000000018 0.000019256 0.000003469 121295269 3340145 9 8 0 -572.740170240 0.000000001 0.000012145 0.000005170 114960017 3583322 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 189.3 SECONDS ( 21.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.4 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.5 TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7401702405 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9845933102 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998121874 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 189.52 , TOTAL = 2350.0 SECONDS ( 39.2 MIN) WALL CLOCK TIME: STEP = 192.98 , TOTAL = 2393.7 SECONDS ( 39.9 MIN) CPU UTILIZATION: STEP = 98.21%, TOTAL = 98.17% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.35 , TOTAL = 2360.3 SECONDS ( 39.3 MIN) WALL CLOCK TIME: STEP = 10.37 , TOTAL = 2404.1 SECONDS ( 40.1 MIN) CPU UTILIZATION: STEP = 99.84%, TOTAL = 98.18% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.35 , TOTAL = 2412.7 SECONDS ( 40.2 MIN) WALL CLOCK TIME: STEP = 52.39 , TOTAL = 2456.5 SECONDS ( 40.9 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 98.22% $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -572.7401702405 -8.789744775E-03-7.223185998E-02-3.476737759E-02-7.380590676E-02 4.849120359E-02 5.863103316E-02 1.703568354E-03-1.178601657E-03-2.190034156E-03-6.895759187E-02 1.554941486E-02 5.933903326E-02-1.091114245E-02-2.181942675E-02-7.246292692E-03 1.349613065E-02 5.929655706E-02-3.421059205E-02-1.546961727E-01 2.545774191E-02 1.479457339E-01-1.826144818E-02-1.257867569E-03 8.044440434E-03-6.213140326E-02 6.482781538E-04 6.649016764E-03 1.229015997E-01 1.238849077E-02-1.488283316E-02 1.557990288E-01-1.911660608E-02 2.272368650E-02 1.268729844E-01-8.173339303E-03 2.743838544E-02 1.263690603E-01-6.231161317E-02-1.502314701E-02-1.053300809E-01 -3.135724855E-02-7.567145622E-02-4.938755438E-02-1.094651071E-01-2.630075353E-02 -1.413561774E-02 1.769310784E-01-1.198832845E-02 1.860501139E-02 6.563933400E-02 -9.782392175E-02-1.153575136E-02-6.624072750E-02-1.227532146E-01 6.001334350E-04 -5.270819725E-02 5.064032725E-02 1.159489724E-02 4.145849621E-02 6.144629452E-02 6.671521660E+00-1.024551398E+00 1.051579149E+00 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.561869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 2412.8 SECONDS ( 40.2 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 2456.6 SECONDS ( 40.9 MIN) CPU UTILIZATION: STEP = 95.61%, TOTAL = 98.22% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 2412.9 SECONDS ( 40.2 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 2456.7 SECONDS ( 40.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.22% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740508485 -572.740508485 0.001417857 0.000260609 160630539 1680551 2 1 0 -572.740521786 -0.000013301 0.000540347 0.000098977 130112846 2963201 3 2 0 -572.740521222 0.000000564 0.000356107 0.000168844 122143500 3300306 4 3 0 -572.740522329 -0.000001107 0.000232490 0.000029922 118389661 3447870 5 4 0 -572.740522232 0.000000097 0.000152209 0.000053230 115192055 3575561 6 5 0 -572.740522397 -0.000000166 0.000038375 0.000007299 110691540 3749989 7 6 0 -572.740522391 0.000000006 0.000024898 0.000013132 101972402 4082617 8 7 0 -572.740522398 -0.000000007 0.000009466 0.000001627 117863048 3458221 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 166.1 SECONDS ( 20.8 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.0 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.9 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7405223983 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9830537052 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998089233 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 166.29 , TOTAL = 2579.2 SECONDS ( 43.0 MIN) WALL CLOCK TIME: STEP = 168.06 , TOTAL = 2624.7 SECONDS ( 43.7 MIN) CPU UTILIZATION: STEP = 98.95%, TOTAL = 98.26% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.35 , TOTAL = 2589.5 SECONDS ( 43.2 MIN) WALL CLOCK TIME: STEP = 10.37 , TOTAL = 2635.1 SECONDS ( 43.9 MIN) CPU UTILIZATION: STEP = 99.84%, TOTAL = 98.27% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.34 , TOTAL = 2641.8 SECONDS ( 44.0 MIN) WALL CLOCK TIME: STEP = 52.40 , TOTAL = 2687.5 SECONDS ( 44.8 MIN) CPU UTILIZATION: STEP = 99.89%, TOTAL = 98.30% $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -572.7405223983 -1.068132516E-02-7.102496200E-02-3.829253365E-02-6.969227866E-02 5.000211933E-02 6.140957563E-02-5.055116838E-05-2.179499105E-03-3.503835011E-03-6.969359151E-02 1.466623456E-02 5.905370942E-02-1.083735546E-02-2.163486295E-02-7.310802687E-03 1.331469766E-02 5.897400626E-02-3.431427434E-02-1.544194854E-01 2.552315665E-02 1.482395134E-01-1.828388929E-02-1.243311883E-03 8.027135234E-03-6.211469191E-02 6.681254330E-04 6.716517936E-03 1.229269342E-01 1.241305795E-02-1.482790127E-02 1.559525173E-01-1.881956992E-02 2.260976177E-02 1.268467609E-01-8.446131828E-03 2.791646891E-02 1.262738162E-01-6.236655672E-02-1.504463779E-02-1.057772060E-01 -3.119668844E-02-7.543799871E-02-4.939540792E-02-1.095538389E-01-2.632095558E-02 -1.418261043E-02 1.769802326E-01-1.193151078E-02 1.857495636E-02 6.569892421E-02 -9.725099482E-02-1.158988929E-02-6.622809422E-02-1.226798674E-01 5.810098222E-04 -5.270343961E-02 5.060251528E-02 1.224758979E-02 4.047109863E-02 6.234011453E-02 6.679495894E+00-1.028409610E+00 1.055825077E+00 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.977940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 2641.9 SECONDS ( 44.0 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 2687.6 SECONDS ( 44.8 MIN) CPU UTILIZATION: STEP = 95.61%, TOTAL = 98.30% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 2642.0 SECONDS ( 44.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 2687.7 SECONDS ( 44.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.30% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739271787 -572.739271787 0.001685188 0.000304972 160642793 1680189 2 1 0 -572.739284299 -0.000012512 0.001227473 0.000242075 129454338 2996546 3 2 0 -572.739283274 0.000001025 0.000648800 0.000328101 124996804 3172109 4 3 0 -572.739286420 -0.000003146 0.000292813 0.000044822 123357073 3241288 5 4 0 -572.739286333 0.000000087 0.000172438 0.000065007 117995569 3458537 6 5 0 -572.739286634 -0.000000301 0.000090982 0.000015646 113523465 3633685 7 6 0 -572.739286612 0.000000022 0.000064071 0.000030041 106638134 3918726 8 7 0 -572.739286642 -0.000000030 0.000013513 0.000003813 122196217 3304702 9 8 0 -572.739286641 0.000000000 0.000009539 0.000005502 116414974 3528382 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 189.4 SECONDS ( 21.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.5 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.9 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7392866413 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9841776795 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998040158 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 189.66 , TOTAL = 2831.7 SECONDS ( 47.2 MIN) WALL CLOCK TIME: STEP = 193.07 , TOTAL = 2880.7 SECONDS ( 48.0 MIN) CPU UTILIZATION: STEP = 98.23%, TOTAL = 98.30% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.47 , TOTAL = 2842.2 SECONDS ( 47.4 MIN) WALL CLOCK TIME: STEP = 10.57 , TOTAL = 2891.3 SECONDS ( 48.2 MIN) CPU UTILIZATION: STEP = 99.05%, TOTAL = 98.30% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.97 , TOTAL = 2895.1 SECONDS ( 48.3 MIN) WALL CLOCK TIME: STEP = 53.13 , TOTAL = 2944.4 SECONDS ( 49.1 MIN) CPU UTILIZATION: STEP = 99.70%, TOTAL = 98.32% $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -572.7392866413 -9.710717596E-03-7.191822578E-02-3.778017075E-02-7.175603153E-02 5.567252836E-02 6.047264185E-02 8.330712253E-04-2.402155620E-03-2.979533033E-03-6.961478656E-02 1.025341959E-02 5.923119782E-02-1.089179006E-02-2.200785126E-02-7.314585246E-03 1.330515661E-02 5.909538219E-02-3.446212915E-02-1.543984461E-01 2.561254581E-02 1.483952285E-01-1.827112471E-02-1.259192899E-03 8.018878186E-03-6.211123111E-02 6.767743926E-04 6.724442642E-03 1.230163015E-01 1.234336601E-02-1.508558937E-02 1.558308423E-01-1.904922682E-02 2.275344579E-02 1.267642544E-01-8.193887084E-03 2.810561008E-02 1.261299798E-01-6.220980221E-02-1.520204278E-02-1.054876967E-01 -3.135166345E-02-7.561605128E-02-4.941640767E-02-1.094660650E-01-2.628656089E-02 -1.416995904E-02 1.769611341E-01-1.190107948E-02 1.859424155E-02 6.568844452E-02 -9.728160542E-02-1.155240430E-02-6.622376635E-02-1.227360804E-01 6.131403507E-04 -5.273623101E-02 5.065958527E-02 1.229360759E-02 4.051447253E-02 6.228439775E-02 6.675613373E+00-1.022293385E+00 1.049200475E+00 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.502161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 2895.2 SECONDS ( 48.3 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 2944.6 SECONDS ( 49.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.33% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.06 , TOTAL = 2895.3 SECONDS ( 48.3 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 2944.6 SECONDS ( 49.1 MIN) CPU UTILIZATION: STEP = 87.87%, TOTAL = 98.32% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739180012 -572.739180012 0.002926176 0.000316284 160648043 1679811 2 1 0 -572.739193946 -0.000013934 0.000435435 0.000057560 131251637 2907933 3 2 0 -572.739193668 0.000000278 0.000255115 0.000098235 121777768 3317975 4 3 0 -572.739194318 -0.000000650 0.000147493 0.000029232 117452224 3483711 5 4 0 -572.739194263 0.000000054 0.000088617 0.000036969 113291096 3654252 6 5 0 -572.739194366 -0.000000103 0.000030531 0.000006826 108507784 3833442 7 6 0 -572.739194350 0.000000017 0.000023997 0.000007254 101975794 4096269 8 7 0 -572.739194355 -0.000000006 0.000008810 0.000001783 117240804 3496394 9 8 0 -572.739194356 0.000000000 0.000005768 0.000002623 109681017 3800207 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 185.8 SECONDS ( 20.6 SEC/ITER) OF THE ABOVE TIME, DFT PART= 50.1 SECONDS ( 5.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.0 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7391943556 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9836294441 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998015827 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 186.00 , TOTAL = 3081.3 SECONDS ( 51.4 MIN) WALL CLOCK TIME: STEP = 189.78 , TOTAL = 3134.4 SECONDS ( 52.2 MIN) CPU UTILIZATION: STEP = 98.01%, TOTAL = 98.31% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.48 , TOTAL = 3091.8 SECONDS ( 51.5 MIN) WALL CLOCK TIME: STEP = 10.58 , TOTAL = 3145.0 SECONDS ( 52.4 MIN) CPU UTILIZATION: STEP = 99.03%, TOTAL = 98.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.47 , TOTAL = 3144.3 SECONDS ( 52.4 MIN) WALL CLOCK TIME: STEP = 55.90 , TOTAL = 3200.9 SECONDS ( 53.3 MIN) CPU UTILIZATION: STEP = 93.87%, TOTAL = 98.23% $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -572.7391943556 -1.040659486E-02-7.096248502E-02-3.859816153E-02-7.133226198E-02 4.949762439E-02 6.316301049E-02 3.827793464E-04-2.074080535E-03-3.553392692E-03-6.917791919E-02 1.497200335E-02 5.869046595E-02-1.090762654E-02-2.163593528E-02-7.248841324E-03 1.327907866E-02 5.907052721E-02-3.424602634E-02-1.544026982E-01 2.547799643E-02 1.483487366E-01-1.828629551E-02-1.219473254E-03 8.006517349E-03-6.208760181E-02 6.874667138E-04 6.686885454E-03 1.228347616E-01 1.235153901E-02-1.474530617E-02 1.558708166E-01-1.886142735E-02 2.251177272E-02 1.265987698E-01-8.414556658E-03 2.729931452E-02 1.262575993E-01-6.220139134E-02-1.501234709E-02-1.051502109E-01 -3.145358230E-02-7.578813434E-02-4.933507388E-02-1.094450177E-01-2.634212690E-02 -1.408844834E-02 1.769575881E-01-1.206700832E-02 1.857566763E-02 6.567841129E-02 -9.731409995E-02-1.158266649E-02-6.622548892E-02-1.226923790E-01 5.732510260E-04 -5.269633630E-02 5.061599376E-02 1.238467363E-02 4.049661816E-02 6.228512679E-02 6.676601073E+00-1.030682883E+00 1.053173373E+00 1 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.817231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 3144.4 SECONDS ( 52.4 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 3201.0 SECONDS ( 53.4 MIN) CPU UTILIZATION: STEP = 95.51%, TOTAL = 98.23% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.06 , TOTAL = 3144.4 SECONDS ( 52.4 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 3201.1 SECONDS ( 53.4 MIN) CPU UTILIZATION: STEP = 87.81%, TOTAL = 98.23% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739776328 -572.739776328 0.000981282 0.000127500 160636416 1680374 2 1 0 -572.739778517 -0.000002189 0.000657406 0.000178161 121782174 3292373 3 2 0 -572.739778653 -0.000000136 0.000463965 0.000149347 120318411 3362606 4 3 0 -572.739779302 -0.000000649 0.000173362 0.000030066 118575866 3432330 5 4 0 -572.739779294 0.000000008 0.000117567 0.000033404 114015562 3609568 6 5 0 -572.739779385 -0.000000090 0.000063634 0.000009945 109217723 3808415 7 6 0 -572.739779374 0.000000011 0.000039575 0.000019231 104191351 3988464 8 7 0 -572.739779390 -0.000000016 0.000011099 0.000002225 120795140 3341247 9 8 0 -572.739779388 0.000000001 0.000006485 0.000003334 111625630 3729117 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 184.9 SECONDS ( 20.5 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.8 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.0 TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7397793883 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9840121152 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998082258 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 185.17 , TOTAL = 3329.6 SECONDS ( 55.5 MIN) WALL CLOCK TIME: STEP = 187.62 , TOTAL = 3388.7 SECONDS ( 56.5 MIN) CPU UTILIZATION: STEP = 98.69%, TOTAL = 98.26% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.36 , TOTAL = 3339.9 SECONDS ( 55.7 MIN) WALL CLOCK TIME: STEP = 10.37 , TOTAL = 3399.1 SECONDS ( 56.7 MIN) CPU UTILIZATION: STEP = 99.87%, TOTAL = 98.26% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.35 , TOTAL = 3392.3 SECONDS ( 56.5 MIN) WALL CLOCK TIME: STEP = 52.39 , TOTAL = 3451.5 SECONDS ( 57.5 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 98.29% $VIB IVIB= 1 IATOM= 3 ICOORD= 1 E= -572.7397793883 -1.001128310E-02-7.109775083E-02-3.796677495E-02-7.526455541E-02 4.740550143E-02 5.790150732E-02 3.704939581E-03-2.560135291E-04-7.289067066E-04-6.892592530E-02 1.526239847E-02 5.929706247E-02-1.090659053E-02-2.182244692E-02-7.260547242E-03 1.346262217E-02 5.924670746E-02-3.412959974E-02-1.543422559E-01 2.556927035E-02 1.484593477E-01-1.828373598E-02-1.252721628E-03 8.013332702E-03-6.208820701E-02 7.005355651E-04 6.728813228E-03 1.228720784E-01 1.237957797E-02-1.482324519E-02 1.559375088E-01-1.884576541E-02 2.264515105E-02 1.267236919E-01-8.365818014E-03 2.780582269E-02 1.260637542E-01-6.229281263E-02-1.498355488E-02-1.053870495E-01 -3.133879649E-02-7.562007061E-02-4.936691413E-02-1.094889243E-01-2.632352510E-02 -1.410385293E-02 1.769475573E-01-1.194517272E-02 1.857948275E-02 6.569568280E-02 -9.726656461E-02-1.156607880E-02-6.622160143E-02-1.226965877E-01 6.112855690E-04 -5.272523469E-02 5.065440090E-02 1.229108521E-02 4.050065452E-02 6.223911140E-02 6.676408983E+00-1.023920539E+00 1.052767890E+00 1 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.889817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 3392.4 SECONDS ( 56.5 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 3451.6 SECONDS ( 57.5 MIN) CPU UTILIZATION: STEP = 95.61%, TOTAL = 98.29% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 3392.5 SECONDS ( 56.5 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 3451.6 SECONDS ( 57.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.29% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739811549 -572.739811549 0.000765786 0.000105242 160637445 1680316 2 1 0 -572.739813049 -0.000001499 0.000478463 0.000104944 119842453 3362081 3 2 0 -572.739813028 0.000000021 0.000279104 0.000111987 117343895 3485570 4 3 0 -572.739813395 -0.000000367 0.000137010 0.000021208 115554581 3554217 5 4 0 -572.739813381 0.000000014 0.000073363 0.000026551 111657803 3701301 6 5 0 -572.739813434 -0.000000054 0.000038863 0.000006423 106488613 3907005 7 6 0 -572.739813420 0.000000014 0.000025342 0.000011534 99676614 4164724 8 7 0 -572.739813427 -0.000000006 0.000006037 0.000001429 116578273 3508406 9 8 0 -572.739813426 0.000000001 0.000003592 0.000001868 107062495 3905641 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 180.0 SECONDS ( 20.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.4 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 18.3 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7398134260 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9836727583 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998097961 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 180.28 , TOTAL = 3572.8 SECONDS ( 59.5 MIN) WALL CLOCK TIME: STEP = 183.70 , TOTAL = 3635.3 SECONDS ( 60.6 MIN) CPU UTILIZATION: STEP = 98.14%, TOTAL = 98.28% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.36 , TOTAL = 3583.1 SECONDS ( 59.7 MIN) WALL CLOCK TIME: STEP = 10.37 , TOTAL = 3645.7 SECONDS ( 60.8 MIN) CPU UTILIZATION: STEP = 99.87%, TOTAL = 98.28% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.35 , TOTAL = 3635.5 SECONDS ( 60.6 MIN) WALL CLOCK TIME: STEP = 52.40 , TOTAL = 3698.1 SECONDS ( 61.6 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.31% $VIB IVIB= 1 IATOM= 3 ICOORD= 2 E= -572.7398134260 -9.770946473E-03-7.096412574E-02-3.781443799E-02-7.436039599E-02 4.722870871E-02 5.849708888E-02 2.771747234E-03-8.161027268E-05-1.318505999E-03-6.912884394E-02 1.519488095E-02 5.915229074E-02-1.090388875E-02-2.182229178E-02-7.293800112E-03 1.342785945E-02 5.919328905E-02-3.412719189E-02-1.543176522E-01 2.553293291E-02 1.485095473E-01-1.827599984E-02-1.244418241E-03 8.018438346E-03-6.208011371E-02 7.026877192E-04 6.731157686E-03 1.228777170E-01 1.237795831E-02-1.481335685E-02 1.559286149E-01-1.885390322E-02 2.266286436E-02 1.267203497E-01-8.366892102E-03 2.782386277E-02 1.260983907E-01-6.227924478E-02-1.502305475E-02-1.054001931E-01 -3.134644029E-02-7.564792398E-02-4.936845284E-02-1.094885318E-01-2.632849301E-02 -1.411641404E-02 1.769541733E-01-1.195408594E-02 1.857687461E-02 6.569624539E-02 -9.727238077E-02-1.157586492E-02-6.622754761E-02-1.226943570E-01 5.969613825E-04 -5.271643916E-02 5.064331382E-02 1.230025075E-02 4.051056857E-02 6.224902430E-02 6.675146879E+00-1.022644336E+00 1.054212323E+00 1 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.698759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 3635.6 SECONDS ( 60.6 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 3698.2 SECONDS ( 61.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.31% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 3635.7 SECONDS ( 60.6 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 3698.3 SECONDS ( 61.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.31% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739818117 -572.739818117 0.000968411 0.000134918 160639015 1680143 2 1 0 -572.739820163 -0.000002045 0.000747619 0.000154343 122169886 3274421 3 2 0 -572.739820171 -0.000000008 0.000458737 0.000145071 120862929 3336211 4 3 0 -572.739820827 -0.000000657 0.000147437 0.000022762 118543454 3428216 5 4 0 -572.739820803 0.000000025 0.000108036 0.000031577 112985788 3648260 6 5 0 -572.739820879 -0.000000076 0.000049891 0.000007234 108628717 3821817 7 6 0 -572.739820863 0.000000016 0.000033007 0.000015160 101971070 4078415 8 7 0 -572.739820873 -0.000000010 0.000006964 0.000001410 118951136 3418486 9 8 0 -572.739820872 0.000000001 0.000004356 0.000002028 107455979 3879251 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 182.7 SECONDS ( 20.3 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.4 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 18.4 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7398208719 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9839449761 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998088192 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 182.86 , TOTAL = 3818.5 SECONDS ( 63.6 MIN) WALL CLOCK TIME: STEP = 186.21 , TOTAL = 3884.5 SECONDS ( 64.7 MIN) CPU UTILIZATION: STEP = 98.20%, TOTAL = 98.30% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.35 , TOTAL = 3828.9 SECONDS ( 63.8 MIN) WALL CLOCK TIME: STEP = 10.37 , TOTAL = 3894.9 SECONDS ( 64.9 MIN) CPU UTILIZATION: STEP = 99.84%, TOTAL = 98.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.36 , TOTAL = 3881.2 SECONDS ( 64.7 MIN) WALL CLOCK TIME: STEP = 52.41 , TOTAL = 3947.3 SECONDS ( 65.8 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.33% $VIB IVIB= 1 IATOM= 3 ICOORD= 3 E= -572.7398208719 -9.984682817E-03-7.107380542E-02-3.794046010E-02-7.481120983E-02 4.751840173E-02 5.791374786E-02 3.186969932E-03-4.291816402E-04-6.757874116E-04-6.892111275E-02 1.529957965E-02 5.932807357E-02-1.086517730E-02-2.182960492E-02-7.314737974E-03 1.342258703E-02 5.925440123E-02-3.408871025E-02-1.543193123E-01 2.556711078E-02 1.484671503E-01-1.827485147E-02-1.247253853E-03 8.018784686E-03-6.209037994E-02 6.923865889E-04 6.719217642E-03 1.228889989E-01 1.235875650E-02-1.479865747E-02 1.559162153E-01-1.885737670E-02 2.268430009E-02 1.267496759E-01-8.376132574E-03 2.782209670E-02 1.261255208E-01-6.231185851E-02-1.515901737E-02-1.054310614E-01 -3.131693324E-02-7.563272777E-02-4.936992792E-02-1.094895520E-01-2.633797950E-02 -1.410044682E-02 1.769825898E-01-1.194565310E-02 1.857646902E-02 6.569608287E-02 -9.725864942E-02-1.157915673E-02-6.622297333E-02-1.226975264E-01 5.894916014E-04 -5.271706991E-02 5.065581899E-02 1.229139067E-02 4.050243297E-02 6.224071692E-02 6.675098692E+00-1.024136777E+00 1.056564895E+00 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.926680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 3881.3 SECONDS ( 64.7 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 3947.4 SECONDS ( 65.8 MIN) CPU UTILIZATION: STEP = 95.65%, TOTAL = 98.33% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 3881.4 SECONDS ( 64.7 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 3947.5 SECONDS ( 65.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.33% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740464127 -572.740464127 0.001619314 0.000267245 160627633 1680658 2 1 0 -572.740477695 -0.000013568 0.000770215 0.000098010 130352728 2953590 3 2 0 -572.740477289 0.000000406 0.000389417 0.000121829 123264563 3252788 4 3 0 -572.740478565 -0.000001277 0.000236197 0.000036289 119855729 3381663 5 4 0 -572.740478420 0.000000146 0.000172607 0.000069295 116187514 3530906 6 5 0 -572.740478651 -0.000000232 0.000036940 0.000007696 112340369 3679002 7 6 0 -572.740478652 -0.000000001 0.000023509 0.000013419 102975652 4046116 8 7 0 -572.740478651 0.000000002 0.000010258 0.000002423 97573852 4252010 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 164.2 SECONDS ( 20.5 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.0 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 17.0 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7404786509 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9825336042 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998060622 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 164.37 , TOTAL = 4045.8 SECONDS ( 67.4 MIN) WALL CLOCK TIME: STEP = 166.77 , TOTAL = 4114.2 SECONDS ( 68.6 MIN) CPU UTILIZATION: STEP = 98.56%, TOTAL = 98.34% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.36 , TOTAL = 4056.1 SECONDS ( 67.6 MIN) WALL CLOCK TIME: STEP = 10.38 , TOTAL = 4124.6 SECONDS ( 68.7 MIN) CPU UTILIZATION: STEP = 99.84%, TOTAL = 98.34% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.36 , TOTAL = 4108.5 SECONDS ( 68.5 MIN) WALL CLOCK TIME: STEP = 52.42 , TOTAL = 4177.0 SECONDS ( 69.6 MIN) CPU UTILIZATION: STEP = 99.89%, TOTAL = 98.36% $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -572.7404786509 -9.936618403E-03-7.082240480E-02-3.792312663E-02-7.418587259E-02 4.770026952E-02 5.907854420E-02 1.782081878E-03-1.450843080E-03-2.130313408E-03-6.545028054E-02 1.498764358E-02 6.146274772E-02-1.243228920E-02-2.093236415E-02-8.593985012E-03 1.250173370E-02 5.922673143E-02-3.472820892E-02-1.543530089E-01 2.563999081E-02 1.483097828E-01-1.828804474E-02-1.257851428E-03 8.025593282E-03-6.210484400E-02 7.256246315E-04 6.718977536E-03 1.231091099E-01 1.229373532E-02-1.491949463E-02 1.560825204E-01-1.877124668E-02 2.267887321E-02 1.267589671E-01-8.473975118E-03 2.772149857E-02 1.261123993E-01-6.224953066E-02-1.503525570E-02-1.057695565E-01 -3.146700790E-02-7.541607869E-02-4.953184270E-02-1.093991834E-01-2.627418002E-02 -1.413095505E-02 1.769885313E-01-1.197650358E-02 1.856894390E-02 6.568866622E-02 -9.723569025E-02-1.156864810E-02-6.623349279E-02-1.226851905E-01 5.664098722E-04 -5.268463125E-02 5.072581526E-02 1.226979447E-02 4.049133852E-02 6.219619475E-02 6.677344980E+00-1.020913230E+00 1.057904201E+00 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.523965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 4108.6 SECONDS ( 68.5 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 4177.1 SECONDS ( 69.6 MIN) CPU UTILIZATION: STEP = 95.69%, TOTAL = 98.36% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 4108.7 SECONDS ( 68.5 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 4177.2 SECONDS ( 69.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.36% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739603829 -572.739603829 0.001456382 0.000295099 160622293 1680883 2 1 0 -572.739615944 -0.000012115 0.001125003 0.000145892 129042251 3007943 3 2 0 -572.739615708 0.000000235 0.000677828 0.000217508 123855846 3231629 4 3 0 -572.739617483 -0.000001775 0.000303416 0.000057229 121296694 3330138 5 4 0 -572.739617315 0.000000168 0.000181503 0.000063293 117808549 3462490 6 5 0 -572.739617663 -0.000000348 0.000063513 0.000010125 114204922 3607470 7 6 0 -572.739617655 0.000000008 0.000046195 0.000017770 105123628 3971419 8 7 0 -572.739617673 -0.000000018 0.000015238 0.000003869 120729147 3351815 9 8 0 -572.739617672 0.000000000 0.000008225 0.000005227 115111336 3590710 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 188.1 SECONDS ( 20.9 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.4 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.5 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7396176723 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9813795921 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998061613 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 188.30 , TOTAL = 4297.0 SECONDS ( 71.6 MIN) WALL CLOCK TIME: STEP = 191.68 , TOTAL = 4368.9 SECONDS ( 72.8 MIN) CPU UTILIZATION: STEP = 98.24%, TOTAL = 98.35% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.35 , TOTAL = 4307.3 SECONDS ( 71.8 MIN) WALL CLOCK TIME: STEP = 10.47 , TOTAL = 4379.4 SECONDS ( 73.0 MIN) CPU UTILIZATION: STEP = 98.87%, TOTAL = 98.36% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.37 , TOTAL = 4359.7 SECONDS ( 72.7 MIN) WALL CLOCK TIME: STEP = 54.15 , TOTAL = 4433.5 SECONDS ( 73.9 MIN) CPU UTILIZATION: STEP = 96.71%, TOTAL = 98.34% $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -572.7396176723 -9.824166064E-03-7.131217574E-02-3.761127757E-02-7.401692360E-02 4.350882357E-02 5.902766036E-02 1.767018345E-03-1.333128834E-03-2.117710957E-03-6.926015316E-02 2.251261278E-02 5.816402424E-02-9.895449642E-03-2.311571256E-02-6.187919548E-03 1.325503885E-02 5.844826446E-02-3.426216632E-02-1.542390624E-01 2.557676896E-02 1.486305816E-01-1.828150412E-02-1.249209707E-03 8.015498262E-03-6.206389851E-02 6.620843383E-04 6.721488238E-03 1.227114639E-01 1.248289339E-02-1.454363840E-02 1.558816075E-01-1.871213417E-02 2.250039988E-02 1.267424189E-01-8.514312152E-03 2.775242449E-02 1.260686338E-01-6.226482047E-02-1.491751213E-02-1.053488859E-01 -3.135682914E-02-7.564069002E-02-4.922878926E-02-1.095262658E-01-2.640547776E-02 -1.410811128E-02 1.769433049E-01-1.199782254E-02 1.855775662E-02 6.569718236E-02 -9.725207766E-02-1.159823813E-02-6.623998241E-02-1.226957189E-01 5.905357977E-04 -5.271045170E-02 5.056871978E-02 1.229070838E-02 4.050308796E-02 6.225121501E-02 6.673349301E+00-1.025043292E+00 1.057285160E+00 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.362193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 4359.8 SECONDS ( 72.7 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 4433.6 SECONDS ( 73.9 MIN) CPU UTILIZATION: STEP = 95.50%, TOTAL = 98.34% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 4359.9 SECONDS ( 72.7 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 4433.7 SECONDS ( 73.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.34% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739179013 -572.739179013 0.003037491 0.000305748 160653566 1679719 2 1 0 -572.739194377 -0.000015363 0.000602341 0.000065473 131309636 2905205 3 2 0 -572.739193782 0.000000594 0.000348486 0.000141367 123052557 3266820 4 3 0 -572.739195008 -0.000001225 0.000187313 0.000039965 119297760 3403052 5 4 0 -572.739194954 0.000000054 0.000105491 0.000041415 113817254 3622926 6 5 0 -572.739195073 -0.000000120 0.000041299 0.000007119 108721767 3817473 7 6 0 -572.739195063 0.000000010 0.000026238 0.000010182 102973853 4053211 8 7 0 -572.739195070 -0.000000008 0.000012623 0.000002062 118443075 3448765 9 8 0 -572.739195070 0.000000001 0.000008368 0.000004228 112341257 3691319 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 185.5 SECONDS ( 20.6 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.4 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.1 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7391950699 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9834960412 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998122685 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 185.75 , TOTAL = 4545.6 SECONDS ( 75.8 MIN) WALL CLOCK TIME: STEP = 188.76 , TOTAL = 4622.5 SECONDS ( 77.0 MIN) CPU UTILIZATION: STEP = 98.41%, TOTAL = 98.34% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.41 , TOTAL = 4556.0 SECONDS ( 75.9 MIN) WALL CLOCK TIME: STEP = 10.44 , TOTAL = 4632.9 SECONDS ( 77.2 MIN) CPU UTILIZATION: STEP = 99.67%, TOTAL = 98.34% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.39 , TOTAL = 4608.4 SECONDS ( 76.8 MIN) WALL CLOCK TIME: STEP = 52.43 , TOTAL = 4685.3 SECONDS ( 78.1 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 98.36% $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -572.7391950699 -1.002386742E-02-7.084441386E-02-3.786961351E-02-7.367593774E-02 4.828706729E-02 5.870034035E-02 1.761104399E-03-1.416678294E-03-2.129095083E-03-6.678216357E-02 1.414523716E-02 6.302027491E-02-1.222597304E-02-2.083380626E-02-8.687730277E-03 1.264584491E-02 5.923653920E-02-3.496903835E-02-1.543420991E-01 2.567460095E-02 1.483921754E-01-1.829057160E-02-1.263376310E-03 8.005036671E-03-6.208081752E-02 6.916920317E-04 6.691200972E-03 1.228955218E-01 1.234435880E-02-1.457939812E-02 1.558105534E-01-1.864149462E-02 2.202875078E-02 1.267307421E-01-8.428748246E-03 2.770191230E-02 1.260605353E-01-6.234165494E-02-1.498392935E-02-1.051162326E-01 -3.122863797E-02-7.578229135E-02-4.921790719E-02-1.095587872E-01-2.649275211E-02 -1.408361519E-02 1.769319269E-01-1.195932401E-02 1.857182291E-02 6.568912913E-02 -9.723498740E-02-1.157516894E-02-6.620065097E-02-1.227358699E-01 6.742620267E-04 -5.273100388E-02 5.067544468E-02 1.226396718E-02 4.048870116E-02 6.220889344E-02 6.678348746E+00-1.019407389E+00 1.052492596E+00 1 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.337140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 4608.5 SECONDS ( 76.8 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 4685.4 SECONDS ( 78.1 MIN) CPU UTILIZATION: STEP = 95.58%, TOTAL = 98.36% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.08 , TOTAL = 4608.6 SECONDS ( 76.8 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 4685.5 SECONDS ( 78.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.36% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739905097 -572.739905097 0.000925126 0.000145298 160636402 1680380 2 1 0 -572.739907130 -0.000002034 0.000615271 0.000162610 121425564 3303237 3 2 0 -572.739907250 -0.000000120 0.000385375 0.000137429 119609621 3375468 4 3 0 -572.739907796 -0.000000546 0.000170837 0.000029980 117920571 3452553 5 4 0 -572.739907806 -0.000000009 0.000097326 0.000026473 113051017 3644106 6 5 0 -572.739907872 -0.000000067 0.000030092 0.000004809 107904999 3850105 7 6 0 -572.739907877 -0.000000005 0.000023736 0.000009000 99823969 4168301 8 7 0 -572.739907881 -0.000000004 0.000009780 0.000001472 94081869 4387039 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 160.0 SECONDS ( 20.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.0 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 16.5 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7399078810 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9839267318 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998093951 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 160.19 , TOTAL = 4768.8 SECONDS ( 79.5 MIN) WALL CLOCK TIME: STEP = 163.05 , TOTAL = 4848.6 SECONDS ( 80.8 MIN) CPU UTILIZATION: STEP = 98.24%, TOTAL = 98.36% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.36 , TOTAL = 4779.2 SECONDS ( 79.7 MIN) WALL CLOCK TIME: STEP = 10.37 , TOTAL = 4858.9 SECONDS ( 81.0 MIN) CPU UTILIZATION: STEP = 99.93%, TOTAL = 98.36% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.36 , TOTAL = 4831.5 SECONDS ( 80.5 MIN) WALL CLOCK TIME: STEP = 52.40 , TOTAL = 4911.3 SECONDS ( 81.9 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 98.38% $VIB IVIB= 1 IATOM= 5 ICOORD= 1 E= -572.7399078810 -9.883603236E-03-7.106777483E-02-3.791700296E-02-7.336934737E-02 4.836155574E-02 5.930686984E-02 1.756566048E-03-1.274286030E-03-2.122115171E-03-7.048872871E-02 1.627048692E-02 5.794668525E-02-9.333250954E-03-2.289775559E-02-5.997363355E-03 1.339177475E-02 5.933015069E-02-3.413164583E-02-1.543387268E-01 2.554077159E-02 1.484612058E-01-1.828159954E-02-1.236728081E-03 8.012812671E-03-6.208710003E-02 6.945878216E-04 6.726658225E-03 1.228337220E-01 1.238362776E-02-1.472873159E-02 1.559214052E-01-1.886612280E-02 2.265740171E-02 1.267255319E-01-8.365263884E-03 2.780722744E-02 1.261213040E-01-6.228308549E-02-1.505011077E-02-1.054009591E-01 -3.133292655E-02-7.564018827E-02-4.936023811E-02-1.094837453E-01-2.629695576E-02 -1.411570515E-02 1.769595568E-01-1.196533109E-02 1.857908931E-02 6.569351796E-02 -9.727171092E-02-1.157614425E-02-6.622189942E-02-1.226962196E-01 5.982304305E-04 -5.271194381E-02 5.064760498E-02 1.230777965E-02 4.050727649E-02 6.225090937E-02 6.677266275E+00-1.024781151E+00 1.052510362E+00 1 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.537801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 4831.6 SECONDS ( 80.5 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 4911.5 SECONDS ( 81.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.38% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.06 , TOTAL = 4831.7 SECONDS ( 80.5 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 4911.5 SECONDS ( 81.9 MIN) CPU UTILIZATION: STEP = 87.85%, TOTAL = 98.38% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740015488 -572.740015488 0.000666057 0.000117879 160633410 1680608 2 1 0 -572.740017305 -0.000001818 0.000471911 0.000088090 119972308 3358043 3 2 0 -572.740017287 0.000000018 0.000310867 0.000102978 117048614 3488114 4 3 0 -572.740017620 -0.000000333 0.000122203 0.000020695 114745788 3583025 5 4 0 -572.740017604 0.000000016 0.000071647 0.000024065 111224040 3720135 6 5 0 -572.740017659 -0.000000055 0.000016648 0.000003552 106052817 3923701 7 6 0 -572.740017660 -0.000000001 0.000012053 0.000005629 96989577 4276414 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 141.4 SECONDS ( 20.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 38.6 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 16.9 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7400176605 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9822645594 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998092983 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 141.60 , TOTAL = 4973.3 SECONDS ( 82.9 MIN) WALL CLOCK TIME: STEP = 144.06 , TOTAL = 5055.6 SECONDS ( 84.3 MIN) CPU UTILIZATION: STEP = 98.29%, TOTAL = 98.37% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.35 , TOTAL = 4983.7 SECONDS ( 83.1 MIN) WALL CLOCK TIME: STEP = 10.47 , TOTAL = 5066.0 SECONDS ( 84.4 MIN) CPU UTILIZATION: STEP = 98.87%, TOTAL = 98.37% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.38 , TOTAL = 5036.0 SECONDS ( 83.9 MIN) WALL CLOCK TIME: STEP = 52.42 , TOTAL = 5118.5 SECONDS ( 85.3 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 98.39% $VIB IVIB= 1 IATOM= 5 ICOORD= 2 E= -572.7400176605 -9.908420236E-03-7.110789581E-02-3.790060108E-02-7.324002356E-02 4.817909657E-02 5.951192447E-02 1.772506059E-03-1.262650646E-03-2.156536280E-03-6.804554158E-02 1.397412437E-02 6.029908223E-02-1.194702642E-02-2.036304460E-02-8.343090876E-03 1.337332723E-02 5.931405972E-02-3.417050404E-02-1.543419453E-01 2.553583846E-02 1.484562140E-01-1.827724940E-02-1.246410445E-03 8.018566439E-03-6.209464186E-02 7.015671690E-04 6.725487010E-03 1.228579367E-01 1.241082681E-02-1.485627786E-02 1.559420936E-01-1.885332595E-02 2.264269997E-02 1.267274976E-01-8.364889481E-03 2.781551851E-02 1.261213191E-01-6.226916275E-02-1.504110477E-02-1.054066235E-01 -3.135633215E-02-7.562560458E-02-4.933102251E-02-1.095039621E-01-2.634221301E-02 -1.411837781E-02 1.769455955E-01-1.197456692E-02 1.858568060E-02 6.569613815E-02 -9.727400717E-02-1.156678998E-02-6.622770853E-02-1.226943481E-01 5.973289346E-04 -5.271247163E-02 5.065078746E-02 1.229997237E-02 4.051060740E-02 6.225857459E-02 6.675705050E+00-1.023010606E+00 1.053595868E+00 1 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.603236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 5036.1 SECONDS ( 83.9 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 5118.6 SECONDS ( 85.3 MIN) CPU UTILIZATION: STEP = 95.52%, TOTAL = 98.39% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 5036.2 SECONDS ( 83.9 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 5118.7 SECONDS ( 85.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.39% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739869442 -572.739869442 0.000931614 0.000161813 160639037 1680164 2 1 0 -572.739871550 -0.000002108 0.000822921 0.000151980 121720166 3282641 3 2 0 -572.739871613 -0.000000064 0.000456495 0.000139208 120520710 3343862 4 3 0 -572.739872223 -0.000000610 0.000156826 0.000023631 118266666 3432799 5 4 0 -572.739872216 0.000000007 0.000121316 0.000028258 113002535 3649582 6 5 0 -572.739872283 -0.000000067 0.000046192 0.000006101 108637339 3818983 7 6 0 -572.739872281 0.000000002 0.000033753 0.000010556 98474168 4220521 8 7 0 -572.739872293 -0.000000012 0.000008813 0.000002034 93220328 4426706 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 159.9 SECONDS ( 20.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.8 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 16.4 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7398722935 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9839557776 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998079020 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 160.04 , TOTAL = 5196.3 SECONDS ( 86.6 MIN) WALL CLOCK TIME: STEP = 162.72 , TOTAL = 5281.4 SECONDS ( 88.0 MIN) CPU UTILIZATION: STEP = 98.35%, TOTAL = 98.39% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.31 , TOTAL = 5206.6 SECONDS ( 86.8 MIN) WALL CLOCK TIME: STEP = 10.33 , TOTAL = 5291.7 SECONDS ( 88.2 MIN) CPU UTILIZATION: STEP = 99.82%, TOTAL = 98.39% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.36 , TOTAL = 5258.9 SECONDS ( 87.6 MIN) WALL CLOCK TIME: STEP = 52.41 , TOTAL = 5344.1 SECONDS ( 89.1 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.41% $VIB IVIB= 1 IATOM= 5 ICOORD= 3 E= -572.7398722935 -9.938512127E-03-7.104349966E-02-3.785694757E-02-7.344808640E-02 4.833451730E-02 5.935978213E-02 1.797415392E-03-1.269196742E-03-2.177018601E-03-7.027337040E-02 1.637028495E-02 5.789891067E-02-9.603909224E-03-2.289761637E-02-5.822069907E-03 1.346033623E-02 5.927642943E-02-3.413411792E-02-1.543039686E-01 2.553289141E-02 1.484730850E-01-1.827489228E-02-1.250403102E-03 8.019658506E-03-6.208495484E-02 7.008224205E-04 6.715853283E-03 1.229221048E-01 1.239083509E-02-1.494928646E-02 1.559469466E-01-1.885140873E-02 2.264810334E-02 1.267272144E-01-8.379198862E-03 2.784081604E-02 1.261306167E-01-6.227424859E-02-1.503698252E-02-1.054356110E-01 -3.134987656E-02-7.562363525E-02-4.937908192E-02-1.094981409E-01-2.632459088E-02 -1.411898966E-02 1.769548874E-01-1.197389085E-02 1.857124167E-02 6.569379582E-02 -9.725900596E-02-1.157824392E-02-6.622358028E-02-1.226929822E-01 5.983615891E-04 -5.271957956E-02 5.064954619E-02 1.228538288E-02 4.050228552E-02 6.224477292E-02 6.674955040E+00-1.024550963E+00 1.057290030E+00 1 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.041658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 5259.1 SECONDS ( 87.7 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 5344.2 SECONDS ( 89.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.41% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 5259.1 SECONDS ( 87.7 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 5344.3 SECONDS ( 89.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.41% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739636804 -572.739636804 0.001410201 0.000283227 160619907 1681019 2 1 0 -572.739650721 -0.000013917 0.001052669 0.000168968 130291758 2947300 3 2 0 -572.739649388 0.000001333 0.000683160 0.000294043 125027168 3164236 4 3 0 -572.739651833 -0.000002445 0.000243795 0.000030848 122283293 3274514 5 4 0 -572.739651732 0.000000101 0.000154187 0.000049737 115814270 3533276 6 5 0 -572.739651931 -0.000000199 0.000042853 0.000006481 111413256 3696845 7 6 0 -572.739651935 -0.000000004 0.000031242 0.000012199 102184056 4084873 8 7 0 -572.739651926 0.000000008 0.000013413 0.000002689 97074781 4273486 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 164.4 SECONDS ( 20.5 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.7 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 16.9 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7396519263 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9824916208 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998045241 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 164.56 , TOTAL = 5423.7 SECONDS ( 90.4 MIN) WALL CLOCK TIME: STEP = 167.61 , TOTAL = 5511.9 SECONDS ( 91.9 MIN) CPU UTILIZATION: STEP = 98.18%, TOTAL = 98.40% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.29 , TOTAL = 5434.0 SECONDS ( 90.6 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 5522.2 SECONDS ( 92.0 MIN) CPU UTILIZATION: STEP = 99.75%, TOTAL = 98.40% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.33 , TOTAL = 5486.3 SECONDS ( 91.4 MIN) WALL CLOCK TIME: STEP = 52.39 , TOTAL = 5574.6 SECONDS ( 92.9 MIN) CPU UTILIZATION: STEP = 99.89%, TOTAL = 98.42% $VIB IVIB= 1 IATOM= 6 ICOORD= 1 E= -572.7396519263 -9.932526771E-03-7.109039324E-02-3.785336641E-02-7.355826809E-02 4.821929552E-02 5.915536603E-02 1.788995283E-03-1.281533995E-03-2.173485178E-03-6.986892206E-02 1.506653164E-02 5.852239713E-02-1.095072235E-02-2.189675935E-02-7.277186994E-03 1.749030404E-02 6.047126458E-02-3.224368767E-02-1.549807089E-01 2.578151618E-02 1.483833909E-01-1.832871204E-02-9.943133927E-04 7.910922842E-03-6.209323943E-02 7.088782467E-04 6.653679319E-03 1.224691646E-01 1.245737811E-02-1.447692397E-02 1.555353152E-01-1.881352187E-02 2.277506822E-02 1.266537726E-01-8.528399564E-03 2.784898016E-02 1.261346788E-01-6.233212752E-02-1.499087133E-02-1.053874363E-01 -3.133863252E-02-7.571583455E-02-4.933037531E-02-1.095405212E-01-2.635391704E-02 -1.411024727E-02 1.769794903E-01-1.196752342E-02 1.857289724E-02 6.567890521E-02 -9.724752783E-02-1.155367388E-02-6.629278214E-02-1.225856368E-01-8.342413207E-04 -5.375006266E-02 4.938682170E-02 1.228394604E-02 4.049578769E-02 6.224933496E-02 6.672905482E+00-1.020376259E+00 1.053535747E+00 1 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.013581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 5486.4 SECONDS ( 91.4 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 5574.7 SECONDS ( 92.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.42% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 5486.5 SECONDS ( 91.4 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 5574.8 SECONDS ( 92.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.42% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739181665 -572.739181665 0.001325794 0.000214755 160626831 1680914 2 1 0 -572.739193975 -0.000012310 0.000589200 0.000095245 128433071 3003288 3 2 0 -572.739193391 0.000000585 0.000417665 0.000140733 122293754 3276321 4 3 0 -572.739194460 -0.000001070 0.000140585 0.000024152 119467057 3385339 5 4 0 -572.739194384 0.000000076 0.000095087 0.000042150 113084669 3651687 6 5 0 -572.739194506 -0.000000122 0.000032870 0.000006314 108316950 3832065 7 6 0 -572.739194515 -0.000000009 0.000019875 0.000010904 99648486 4180021 8 7 0 -572.739194503 0.000000012 0.000008791 0.000001747 94490989 4378610 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 161.7 SECONDS ( 20.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.7 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 16.5 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7391945030 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9817585943 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998074493 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 161.87 , TOTAL = 5648.4 SECONDS ( 94.1 MIN) WALL CLOCK TIME: STEP = 164.91 , TOTAL = 5739.7 SECONDS ( 95.7 MIN) CPU UTILIZATION: STEP = 98.15%, TOTAL = 98.41% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 5658.7 SECONDS ( 94.3 MIN) WALL CLOCK TIME: STEP = 10.31 , TOTAL = 5750.0 SECONDS ( 95.8 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 98.41% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.34 , TOTAL = 5711.0 SECONDS ( 95.2 MIN) WALL CLOCK TIME: STEP = 52.39 , TOTAL = 5802.4 SECONDS ( 96.7 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 98.42% $VIB IVIB= 1 IATOM= 6 ICOORD= 2 E= -572.7391945030 -9.981295018E-03-7.140138489E-02-3.784439732E-02-7.369321713E-02 4.820612767E-02 5.914857005E-02 1.772496900E-03-1.315113593E-03-2.142404968E-03-6.895908417E-02 1.446835643E-02 5.930002366E-02-1.081088591E-02-2.175723592E-02-7.258581037E-03 1.468900682E-02 6.321806322E-02-3.309010492E-02-1.540064436E-01 2.438007395E-02 1.484390550E-01-1.827232026E-02-1.317927949E-03 8.019495720E-03-6.209904625E-02 7.238531216E-04 6.734848174E-03 1.228805626E-01 1.243170371E-02-1.493575555E-02 1.559120919E-01-1.914955105E-02 2.269502732E-02 1.266838238E-01-8.508117218E-03 2.791694730E-02 1.261163629E-01-6.233173412E-02-1.504047759E-02-1.053990799E-01 -3.131843673E-02-7.562148536E-02-4.936466192E-02-1.094805554E-01-2.630462542E-02 -1.411437165E-02 1.769666127E-01-1.196479100E-02 1.852971851E-02 6.565719986E-02 -9.726339954E-02-1.163337117E-02-6.614291780E-02-1.226962080E-01-4.899757781E-04 -5.380483179E-02 4.967589739E-02 1.223968943E-02 4.047581577E-02 6.223236613E-02 6.679887492E+00-1.025761877E+00 1.055172415E+00 1 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.452575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 5711.1 SECONDS ( 95.2 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 5802.5 SECONDS ( 96.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.42% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.06 , TOTAL = 5711.2 SECONDS ( 95.2 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 5802.6 SECONDS ( 96.7 MIN) CPU UTILIZATION: STEP = 87.92%, TOTAL = 98.42% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740111780 -572.740111780 0.001731598 0.000254671 160639865 1680276 2 1 0 -572.740127426 -0.000015646 0.001125155 0.000144521 130123295 2958580 3 2 0 -572.740127326 0.000000100 0.000553017 0.000160361 125331685 3158771 4 3 0 -572.740129411 -0.000002086 0.000277433 0.000045920 122509399 3276057 5 4 0 -572.740129203 0.000000208 0.000177309 0.000082723 116120440 3531971 6 5 0 -572.740129514 -0.000000311 0.000053604 0.000010647 111624517 3711634 7 6 0 -572.740129508 0.000000006 0.000034567 0.000015968 105034791 3974165 8 7 0 -572.740129519 -0.000000012 0.000016634 0.000002709 120350733 3376234 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 168.3 SECONDS ( 21.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.8 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 20.3 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7401295193 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9843221576 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998146233 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 168.49 , TOTAL = 5879.7 SECONDS ( 98.0 MIN) WALL CLOCK TIME: STEP = 171.30 , TOTAL = 5973.9 SECONDS ( 99.6 MIN) CPU UTILIZATION: STEP = 98.36%, TOTAL = 98.42% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.32 , TOTAL = 5890.0 SECONDS ( 98.2 MIN) WALL CLOCK TIME: STEP = 10.43 , TOTAL = 5984.3 SECONDS ( 99.7 MIN) CPU UTILIZATION: STEP = 98.98%, TOTAL = 98.42% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.32 , TOTAL = 5942.3 SECONDS ( 99.0 MIN) WALL CLOCK TIME: STEP = 52.37 , TOTAL = 6036.7 SECONDS ( 100.6 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 98.44% $VIB IVIB= 1 IATOM= 6 ICOORD= 3 E= -572.7401295193 -9.888371676E-03-7.113762804E-02-3.799431484E-02-7.362340920E-02 4.802719215E-02 5.919540168E-02 1.760208732E-03-1.271663009E-03-2.118687181E-03-6.952891964E-02 1.512432430E-02 5.846813873E-02-1.090540511E-02-2.187255164E-02-7.304443339E-03 1.530057081E-02 6.025214060E-02-3.043888021E-02-1.546367642E-01 2.568915089E-02 1.479565473E-01-1.825606942E-02-1.254802778E-03 8.036776446E-03-6.210747628E-02 7.712556455E-04 6.700522852E-03 1.229847269E-01 1.241188962E-02-1.473438591E-02 1.560757778E-01-1.909755485E-02 2.224841889E-02 1.266563481E-01-8.130280863E-03 2.796038394E-02 1.261077220E-01-6.233874639E-02-1.512091721E-02-1.053229779E-01 -3.129964421E-02-7.566323591E-02-4.933450623E-02-1.094965418E-01-2.634663683E-02 -1.410219594E-02 1.769735726E-01-1.193472486E-02 1.862150063E-02 6.570930540E-02 -9.731809124E-02-1.155481062E-02-6.610250145E-02-1.233164119E-01-5.287897278E-04 -5.344795438E-02 4.949019753E-02 1.228284108E-02 4.049103818E-02 6.223434205E-02 6.677506648E+00-1.024300518E+00 1.051967202E+00 1 ATOM 7 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.038108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 5942.4 SECONDS ( 99.0 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 6036.8 SECONDS ( 100.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.44% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 5942.5 SECONDS ( 99.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 6036.9 SECONDS ( 100.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.44% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.741299603 -572.741299603 0.002626297 0.000501149 160604031 1681456 2 1 0 -572.741319006 -0.000019403 0.000542008 0.000071816 129334098 2964929 3 2 0 -572.741319064 -0.000000058 0.000245538 0.000072224 118116771 3428527 4 3 0 -572.741319363 -0.000000299 0.000076020 0.000015606 112473141 3661965 5 4 0 -572.741319358 0.000000006 0.000051607 0.000022825 108966609 3805572 6 5 0 -572.741319374 -0.000000017 0.000031567 0.000006406 103491273 4024983 7 6 0 -572.741319393 -0.000000019 0.000016795 0.000009088 101014345 4118013 8 7 0 -572.741319393 0.000000000 0.000008302 0.000001701 95218548 4339756 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 159.2 SECONDS ( 19.9 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.7 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 16.7 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7413193932 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9823136248 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998084969 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 159.40 , TOTAL = 6101.9 SECONDS ( 101.7 MIN) WALL CLOCK TIME: STEP = 162.56 , TOTAL = 6199.4 SECONDS ( 103.3 MIN) CPU UTILIZATION: STEP = 98.06%, TOTAL = 98.43% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.28 , TOTAL = 6112.2 SECONDS ( 101.9 MIN) WALL CLOCK TIME: STEP = 10.31 , TOTAL = 6209.7 SECONDS ( 103.5 MIN) CPU UTILIZATION: STEP = 99.72%, TOTAL = 98.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.34 , TOTAL = 6164.5 SECONDS ( 102.7 MIN) WALL CLOCK TIME: STEP = 52.38 , TOTAL = 6262.1 SECONDS ( 104.4 MIN) CPU UTILIZATION: STEP = 99.93%, TOTAL = 98.44% $VIB IVIB= 1 IATOM= 7 ICOORD= 1 E= -572.7413193932 -1.076209706E-02-7.135639478E-02-3.827686928E-02-7.352699172E-02 4.829933772E-02 5.924050506E-02 1.750992751E-03-1.258517276E-03-2.146386340E-03-6.897184388E-02 1.535003854E-02 5.928122955E-02-1.091417119E-02-2.182814324E-02-7.277267915E-03 1.279049957E-02 5.956082634E-02-3.442628820E-02-1.481863141E-01 2.523837542E-02 1.473306149E-01-2.101269631E-02-8.638325216E-04 8.548997140E-03-6.238202059E-02 6.940591621E-04 7.006049624E-03 1.227805173E-01 1.240765384E-02-1.478722775E-02 1.554606365E-01-1.842898621E-02 2.305829762E-02 1.259724784E-01-8.771217174E-03 2.825010886E-02 1.260412733E-01-6.231905383E-02-1.500787334E-02-1.054096307E-01 -3.133386057E-02-7.568521024E-02-4.936672355E-02-1.094967188E-01-2.634999340E-02 -1.412067920E-02 1.769776338E-01-1.199997225E-02 1.841871938E-02 6.553503342E-02 -9.710489285E-02-1.161670527E-02-6.606376951E-02-1.225276851E-01 6.873084067E-04 -5.290415254E-02 5.063501734E-02 1.236744792E-02 4.056168829E-02 6.223884655E-02 6.689768851E+00-1.027741092E+00 1.050356905E+00 1 ATOM 7 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.539615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 6164.6 SECONDS ( 102.7 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 6262.2 SECONDS ( 104.4 MIN) CPU UTILIZATION: STEP = 95.46%, TOTAL = 98.44% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 6164.7 SECONDS ( 102.7 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 6262.3 SECONDS ( 104.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.44% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739513258 -572.739513258 0.001130224 0.000330589 160642113 1680271 2 1 0 -572.739528517 -0.000015259 0.000415815 0.000088975 128299780 3019035 3 2 0 -572.739528244 0.000000273 0.000229575 0.000137962 119101650 3411662 4 3 0 -572.739528877 -0.000000633 0.000123913 0.000027399 116046114 3532679 5 4 0 -572.739528825 0.000000052 0.000082421 0.000041800 110307503 3757498 6 5 0 -572.739528905 -0.000000080 0.000012117 0.000002700 104923784 3967805 7 6 0 -572.739528911 -0.000000006 0.000010488 0.000006257 93695754 4401270 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 142.5 SECONDS ( 20.4 SEC/ITER) OF THE ABOVE TIME, DFT PART= 38.4 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 16.4 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7395289109 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9829948738 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998104613 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 142.72 , TOTAL = 6307.4 SECONDS ( 105.1 MIN) WALL CLOCK TIME: STEP = 145.20 , TOTAL = 6407.5 SECONDS ( 106.8 MIN) CPU UTILIZATION: STEP = 98.30%, TOTAL = 98.44% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 6317.7 SECONDS ( 105.3 MIN) WALL CLOCK TIME: STEP = 10.31 , TOTAL = 6417.8 SECONDS ( 107.0 MIN) CPU UTILIZATION: STEP = 99.86%, TOTAL = 98.44% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.36 , TOTAL = 6370.1 SECONDS ( 106.2 MIN) WALL CLOCK TIME: STEP = 52.41 , TOTAL = 6470.2 SECONDS ( 107.8 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.45% $VIB IVIB= 1 IATOM= 7 ICOORD= 2 E= -572.7395289109 -1.019091351E-02-7.200900851E-02-3.798222299E-02-7.346250176E-02 4.840598284E-02 5.925369735E-02 1.781946837E-03-1.286623365E-03-2.140136533E-03-6.885856324E-02 1.529628148E-02 5.942980225E-02-1.091141265E-02-2.184434456E-02-7.313347819E-03 1.368526256E-02 5.803498070E-02-3.397374746E-02-1.546480172E-01 3.006208190E-02 1.485555179E-01-1.791376004E-02-1.824512296E-03 7.947706983E-03-6.209718600E-02 3.464821510E-04 6.907562117E-03 1.229245565E-01 1.238910156E-02-1.478573273E-02 1.564215844E-01-1.918762284E-02 2.238439644E-02 1.263509553E-01-8.542891345E-03 2.795328244E-02 1.260900192E-01-6.227309232E-02-1.507698315E-02-1.054172887E-01 -3.131486147E-02-7.563559165E-02-4.936928760E-02-1.094823242E-01-2.632964864E-02 -1.409980980E-02 1.769615245E-01-1.195696359E-02 1.826867578E-02 6.556022321E-02 -9.712909071E-02-1.131084754E-02-6.643163452E-02-1.229420113E-01 6.881701321E-04 -5.305875842E-02 5.063750538E-02 1.206841729E-02 4.019901552E-02 6.219600563E-02 6.671792247E+00-1.025783636E+00 1.053748281E+00 1 ATOM 7 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.633158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 6370.2 SECONDS ( 106.2 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 6470.3 SECONDS ( 107.8 MIN) CPU UTILIZATION: STEP = 95.57%, TOTAL = 98.45% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 6370.3 SECONDS ( 106.2 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 6470.4 SECONDS ( 107.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.45% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.738279146 -572.738279146 0.002155158 0.000339942 160631091 1680611 2 1 0 -572.738294659 -0.000015513 0.001160863 0.000176991 128486124 3003280 3 2 0 -572.738294351 0.000000308 0.000581450 0.000201447 122016775 3284533 4 3 0 -572.738295765 -0.000001415 0.000098656 0.000029130 118430736 3433956 5 4 0 -572.738295725 0.000000040 0.000081822 0.000048072 111820264 3711126 6 5 0 -572.738295793 -0.000000067 0.000051208 0.000008686 106934275 3901685 7 6 0 -572.738295792 0.000000001 0.000034404 0.000016045 101501626 4108520 8 7 0 -572.738295799 -0.000000006 0.000005983 0.000001231 97328519 4266645 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 161.9 SECONDS ( 20.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.7 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 17.0 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7382957986 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9831395429 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998076166 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 162.10 , TOTAL = 6532.4 SECONDS ( 108.9 MIN) WALL CLOCK TIME: STEP = 165.60 , TOTAL = 6636.0 SECONDS ( 110.6 MIN) CPU UTILIZATION: STEP = 97.89%, TOTAL = 98.44% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.29 , TOTAL = 6542.6 SECONDS ( 109.0 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 6646.3 SECONDS ( 110.8 MIN) CPU UTILIZATION: STEP = 99.70%, TOTAL = 98.44% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.36 , TOTAL = 6595.0 SECONDS ( 109.9 MIN) WALL CLOCK TIME: STEP = 52.41 , TOTAL = 6698.7 SECONDS ( 111.6 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.45% $VIB IVIB= 1 IATOM= 7 ICOORD= 3 E= -572.7382957986 -1.009976981E-02-7.108372754E-02-3.841722764E-02-7.366012357E-02 4.826829207E-02 5.919643243E-02 1.757172847E-03-1.230974028E-03-2.160421458E-03-6.910609930E-02 1.542005734E-02 5.922995739E-02-1.090885217E-02-2.184943894E-02-7.290248523E-03 1.335848744E-02 5.921551260E-02-3.463499044E-02-1.554543769E-01 2.564258587E-02 1.537452765E-01-1.774751175E-02-1.319950072E-03 7.241145712E-03-6.172797643E-02 9.026629770E-04 3.818294083E-03 1.228520793E-01 1.243125712E-02-1.486452028E-02 1.562138162E-01-1.914794680E-02 2.257570211E-02 1.270595821E-01-8.179608679E-03 2.774667329E-02 1.260372743E-01-6.232529987E-02-1.513056331E-02-1.054082881E-01 -3.133610709E-02-7.559743262E-02-4.937670728E-02-1.094883525E-01-2.631843649E-02 -1.410715492E-02 1.769580787E-01-1.194592836E-02 1.878780919E-02 6.589054738E-02 -9.734880238E-02-1.139275671E-02-6.649838910E-02-1.228255398E-01 6.303212221E-04 -5.274406695E-02 5.070313265E-02 1.229307430E-02 4.047486752E-02 6.227749713E-02 6.675918810E+00-1.024764210E+00 1.055455104E+00 1 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.021580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 6595.1 SECONDS ( 109.9 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 6698.8 SECONDS ( 111.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.45% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.06 , TOTAL = 6595.2 SECONDS ( 109.9 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 6698.9 SECONDS ( 111.6 MIN) CPU UTILIZATION: STEP = 87.98%, TOTAL = 98.45% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739969325 -572.739969325 0.001883035 0.000268712 160630830 1680884 2 1 0 -572.739972978 -0.000003653 0.000830731 0.000173894 119189915 3357245 3 2 0 -572.739973524 -0.000000547 0.000508325 0.000103869 119671329 3371547 4 3 0 -572.739973965 -0.000000441 0.000130886 0.000028490 117171936 3481992 5 4 0 -572.739973953 0.000000013 0.000074702 0.000029037 111941475 3696314 6 5 0 -572.739974006 -0.000000053 0.000037292 0.000011842 106516109 3900301 7 6 0 -572.739974009 -0.000000003 0.000023000 0.000016567 101779506 4101376 8 7 0 -572.739974005 0.000000004 0.000014917 0.000002618 96420560 4298474 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 159.7 SECONDS ( 20.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.7 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 16.9 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7399740047 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9814874363 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998090543 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 159.92 , TOTAL = 6755.1 SECONDS ( 112.6 MIN) WALL CLOCK TIME: STEP = 163.85 , TOTAL = 6862.8 SECONDS ( 114.4 MIN) CPU UTILIZATION: STEP = 97.60%, TOTAL = 98.43% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 6765.4 SECONDS ( 112.8 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 6873.1 SECONDS ( 114.6 MIN) CPU UTILIZATION: STEP = 99.81%, TOTAL = 98.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.34 , TOTAL = 6817.8 SECONDS ( 113.6 MIN) WALL CLOCK TIME: STEP = 52.43 , TOTAL = 6925.5 SECONDS ( 115.4 MIN) CPU UTILIZATION: STEP = 99.83%, TOTAL = 98.44% $VIB IVIB= 1 IATOM= 8 ICOORD= 1 E= -572.7399740047 -1.005994410E-02-7.102547941E-02-3.788300607E-02-7.343292405E-02 4.836782766E-02 5.931118938E-02 1.763239308E-03-1.263609873E-03-2.148259376E-03-6.895338420E-02 1.525764268E-02 5.929275516E-02-1.089850785E-02-2.182512141E-02-7.286718363E-03 1.339567318E-02 5.925006072E-02-3.409796867E-02-1.569535935E-01 2.590523233E-02 1.489882212E-01-1.518979622E-02-1.659078161E-03 7.393547524E-03-6.213048917E-02 7.116516063E-04 6.773494846E-03 1.228744774E-01 1.236874306E-02-1.479199750E-02 1.558479365E-01-1.882724120E-02 2.266546154E-02 1.266423322E-01-8.376761145E-03 2.782522124E-02 1.261108354E-01-6.228500524E-02-1.501175459E-02-1.054093017E-01 -3.133082057E-02-7.564065151E-02-4.937656515E-02-1.094778054E-01-2.633940117E-02 -1.412228722E-02 1.769512714E-01-1.198126802E-02 1.856718914E-02 6.570011591E-02 -9.726925944E-02-1.157744083E-02-6.622906422E-02-1.227044384E-01 6.050960005E-04 -5.271615306E-02 5.065799925E-02 1.229745489E-02 4.050359435E-02 6.224683305E-02 6.664579047E+00-1.022521831E+00 1.054763597E+00 1 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.884013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 6817.9 SECONDS ( 113.6 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 6925.6 SECONDS ( 115.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.44% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 6817.9 SECONDS ( 113.6 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 6925.7 SECONDS ( 115.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.44% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739814737 -572.739814737 0.000794209 0.000154211 160636283 1680374 2 1 0 -572.739816287 -0.000001550 0.000230722 0.000030757 119644751 3377814 3 2 0 -572.739816272 0.000000015 0.000114219 0.000041341 111691243 3687715 4 3 0 -572.739816351 -0.000000080 0.000044097 0.000010781 107140956 3870500 5 4 0 -572.739816348 0.000000004 0.000029887 0.000015777 102590496 4042020 6 5 0 -572.739816355 -0.000000008 0.000009526 0.000002151 96707123 4267467 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 119.9 SECONDS ( 20.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 32.9 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 16.9 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7398163551 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9832621365 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998094963 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 120.15 , TOTAL = 6938.1 SECONDS ( 115.6 MIN) WALL CLOCK TIME: STEP = 121.40 , TOTAL = 7047.1 SECONDS ( 117.5 MIN) CPU UTILIZATION: STEP = 98.97%, TOTAL = 98.45% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 6948.4 SECONDS ( 115.8 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 7057.4 SECONDS ( 117.6 MIN) CPU UTILIZATION: STEP = 99.85%, TOTAL = 98.46% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.35 , TOTAL = 7000.7 SECONDS ( 116.7 MIN) WALL CLOCK TIME: STEP = 52.44 , TOTAL = 7109.8 SECONDS ( 118.5 MIN) CPU UTILIZATION: STEP = 99.84%, TOTAL = 98.47% $VIB IVIB= 1 IATOM= 8 ICOORD= 2 E= -572.7398163551 -1.013349724E-02-7.102769860E-02-3.790955263E-02-7.342626558E-02 4.834929091E-02 5.934904489E-02 1.761388957E-03-1.264191878E-03-2.153920014E-03-6.895126081E-02 1.526543733E-02 5.929165461E-02-1.088659261E-02-2.182446432E-02-7.294700553E-03 1.369713431E-02 5.917030013E-02-3.412545866E-02-1.539529177E-01 2.497666184E-02 1.484011845E-01-1.869735188E-02-6.741329717E-04 8.115922350E-03-6.209111687E-02 7.534543773E-04 6.716047407E-03 1.228828837E-01 1.237609024E-02-1.486098564E-02 1.559583831E-01-1.885866347E-02 2.264521041E-02 1.267314295E-01-8.357129920E-03 2.783550064E-02 1.261246378E-01-6.229731440E-02-1.500885198E-02-1.054131603E-01 -3.132200214E-02-7.563732524E-02-4.937132241E-02-1.094855055E-01-2.631693298E-02 -1.411532492E-02 1.769565840E-01-1.198154331E-02 1.856225485E-02 6.568464629E-02 -9.726311465E-02-1.156996485E-02-6.623221213E-02-1.226944403E-01 6.022570719E-04 -5.270628904E-02 5.066051367E-02 1.228840598E-02 4.051713930E-02 6.223174743E-02 6.676787206E+00-1.024217741E+00 1.053650452E+00 1 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.197262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 7000.9 SECONDS ( 116.7 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 7110.0 SECONDS ( 118.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.47% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 7000.9 SECONDS ( 116.7 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 7110.0 SECONDS ( 118.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.47% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739721592 -572.739721592 0.000766851 0.000109231 160635994 1680425 2 1 0 -572.739723057 -0.000001465 0.000231325 0.000036573 118474249 3411954 3 2 0 -572.739723048 0.000000009 0.000118575 0.000049659 111711598 3659243 4 3 0 -572.739723120 -0.000000072 0.000021185 0.000006431 106588287 3876815 5 4 0 -572.739723125 -0.000000005 0.000018473 0.000010676 98679865 4211034 6 5 0 -572.739723110 0.000000016 0.000014611 0.000002778 91447301 4481763 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 118.4 SECONDS ( 19.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 32.9 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 16.1 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7397231096 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9833534308 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998094587 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 118.62 , TOTAL = 7119.5 SECONDS ( 118.7 MIN) WALL CLOCK TIME: STEP = 119.04 , TOTAL = 7229.1 SECONDS ( 120.5 MIN) CPU UTILIZATION: STEP = 99.65%, TOTAL = 98.49% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.29 , TOTAL = 7129.8 SECONDS ( 118.8 MIN) WALL CLOCK TIME: STEP = 10.31 , TOTAL = 7239.4 SECONDS ( 120.7 MIN) CPU UTILIZATION: STEP = 99.79%, TOTAL = 98.49% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.38 , TOTAL = 7182.2 SECONDS ( 119.7 MIN) WALL CLOCK TIME: STEP = 52.44 , TOTAL = 7291.8 SECONDS ( 121.5 MIN) CPU UTILIZATION: STEP = 99.89%, TOTAL = 98.50% $VIB IVIB= 1 IATOM= 8 ICOORD= 3 E= -572.7397231096 -1.004679154E-02-7.101160950E-02-3.787472406E-02-7.341550663E-02 4.836079791E-02 5.930824051E-02 1.763860039E-03-1.264117730E-03-2.150880551E-03-6.893345331E-02 1.526076687E-02 5.929242672E-02-1.090116662E-02-2.182396217E-02-7.288769175E-03 1.334215650E-02 5.924393705E-02-3.409901048E-02-1.538022617E-01 2.548310203E-02 1.477004979E-01-1.891282279E-02-1.146559735E-03 8.705940491E-03-6.178910083E-02 6.475690845E-04 6.652312191E-03 1.229051680E-01 1.234609752E-02-1.478123094E-02 1.559022237E-01-1.886400644E-02 2.270605378E-02 1.267000807E-01-8.362589942E-03 2.786028777E-02 1.261562587E-01-6.226664323E-02-1.501187707E-02-1.053999023E-01 -3.133280251E-02-7.564085500E-02-4.936315128E-02-1.094839550E-01-2.633428913E-02 -1.410977690E-02 1.769533274E-01-1.197304302E-02 1.857356901E-02 6.568804952E-02 -9.727072099E-02-1.157661126E-02-6.621169198E-02-1.227036523E-01 6.054018045E-04 -5.273002628E-02 5.065632646E-02 1.230182672E-02 4.051431715E-02 6.224696689E-02 6.676172469E+00-1.024424787E+00 1.054705806E+00 1 ATOM 9 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.843996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 7182.3 SECONDS ( 119.7 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 7291.9 SECONDS ( 121.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.50% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.06 , TOTAL = 7182.4 SECONDS ( 119.7 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 7292.0 SECONDS ( 121.5 MIN) CPU UTILIZATION: STEP = 87.89%, TOTAL = 98.50% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740418432 -572.740418432 0.000805990 0.000188032 160632353 1680668 2 1 0 -572.740421315 -0.000002883 0.000297793 0.000041476 123898754 3177609 3 2 0 -572.740421194 0.000000121 0.000160055 0.000074039 117577032 3470990 4 3 0 -572.740421442 -0.000000248 0.000088310 0.000023671 113474092 3634833 5 4 0 -572.740421418 0.000000024 0.000056394 0.000034506 108788703 3819167 6 5 0 -572.740421453 -0.000000035 0.000021606 0.000004700 104643684 3977552 7 6 0 -572.740421460 -0.000000008 0.000014592 0.000007034 94384846 4381054 8 7 0 -572.740421454 0.000000006 0.000004239 0.000000665 88240541 4609049 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 156.6 SECONDS ( 19.6 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.7 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 15.7 TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7404214544 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9827648739 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998069442 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 156.81 , TOTAL = 7339.2 SECONDS ( 122.3 MIN) WALL CLOCK TIME: STEP = 163.52 , TOTAL = 7455.5 SECONDS ( 124.3 MIN) CPU UTILIZATION: STEP = 95.90%, TOTAL = 98.44% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 7349.5 SECONDS ( 122.5 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 7465.8 SECONDS ( 124.4 MIN) CPU UTILIZATION: STEP = 99.81%, TOTAL = 98.44% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.38 , TOTAL = 7401.9 SECONDS ( 123.4 MIN) WALL CLOCK TIME: STEP = 52.42 , TOTAL = 7518.3 SECONDS ( 125.3 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 98.45% $VIB IVIB= 1 IATOM= 9 ICOORD= 1 E= -572.7404214544 -9.932418395E-03-7.102238249E-02-3.794856963E-02-7.345868942E-02 4.834022070E-02 5.931821881E-02 1.767856424E-03-1.258747001E-03-2.155070528E-03-6.896283558E-02 1.528447656E-02 5.930883057E-02-1.089782426E-02-2.182735326E-02-7.291903821E-03 1.343956483E-02 5.922961306E-02-3.413987646E-02-1.546164913E-01 2.554394140E-02 1.488217825E-01-1.832309049E-02-1.253193211E-03 8.311567886E-03-6.085982587E-02 6.994503191E-04 6.489694733E-03 1.228494108E-01 1.241490494E-02-1.482735912E-02 1.556862250E-01-1.865664881E-02 2.256610969E-02 1.263654922E-01-8.509519029E-03 2.768222738E-02 1.260439879E-01-6.232918998E-02-1.508064213E-02-1.054230943E-01 -3.133347908E-02-7.563064536E-02-4.937935560E-02-1.094925629E-01-2.633406608E-02 -1.411870914E-02 1.769706320E-01-1.196586295E-02 1.848833517E-02 6.551908817E-02 -9.731210730E-02-1.156867505E-02-6.609936253E-02-1.227226902E-01 6.030215507E-04 -5.272174525E-02 5.065843353E-02 1.229711552E-02 4.050185638E-02 6.225192845E-02 6.675377244E+00-1.023959983E+00 1.054423194E+00 1 ATOM 9 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.705189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 7402.0 SECONDS ( 123.4 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 7518.4 SECONDS ( 125.3 MIN) CPU UTILIZATION: STEP = 95.58%, TOTAL = 98.45% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 7402.1 SECONDS ( 123.4 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 7518.4 SECONDS ( 125.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.45% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739791846 -572.739791846 0.000822315 0.000199314 160636395 1680386 2 1 0 -572.739794962 -0.000003116 0.000169746 0.000023949 123116987 3207814 3 2 0 -572.739794975 -0.000000013 0.000111937 0.000033860 115402622 3535660 4 3 0 -572.739795061 -0.000000086 0.000053484 0.000016557 109723354 3769843 5 4 0 -572.739795060 0.000000002 0.000036882 0.000016822 105670902 3925744 6 5 0 -572.739795070 -0.000000010 0.000015525 0.000003018 99811817 4155379 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 122.4 SECONDS ( 20.4 SEC/ITER) OF THE ABOVE TIME, DFT PART= 33.0 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 17.4 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7397950699 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9831452822 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998089743 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 122.54 , TOTAL = 7524.6 SECONDS ( 125.4 MIN) WALL CLOCK TIME: STEP = 123.76 , TOTAL = 7642.2 SECONDS ( 127.4 MIN) CPU UTILIZATION: STEP = 99.01%, TOTAL = 98.46% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 7534.9 SECONDS ( 125.6 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 7652.5 SECONDS ( 127.5 MIN) CPU UTILIZATION: STEP = 99.85%, TOTAL = 98.46% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.37 , TOTAL = 7587.3 SECONDS ( 126.5 MIN) WALL CLOCK TIME: STEP = 52.43 , TOTAL = 7704.9 SECONDS ( 128.4 MIN) CPU UTILIZATION: STEP = 99.89%, TOTAL = 98.47% $VIB IVIB= 1 IATOM= 9 ICOORD= 2 E= -572.7397950699 -9.923558546E-03-7.102098701E-02-3.794520809E-02-7.345978053E-02 4.833647534E-02 5.931049050E-02 1.773180850E-03-1.258782275E-03-2.156315023E-03-6.891551563E-02 1.522704621E-02 5.930078831E-02-1.090094812E-02-2.181838544E-02-7.289720946E-03 1.346133534E-02 5.926778375E-02-3.404164852E-02-1.543207986E-01 2.520231689E-02 1.486667511E-01-1.826463652E-02-1.189798325E-03 7.967206486E-03-6.208388476E-02 1.638827851E-03 6.563012440E-03 1.229018740E-01 1.234983312E-02-1.477323857E-02 1.562091345E-01-1.903587088E-02 2.275920671E-02 1.264905725E-01-8.409024717E-03 2.774226132E-02 1.260887014E-01-6.229285613E-02-1.508382429E-02-1.054164461E-01 -3.132615240E-02-7.563833449E-02-4.935045264E-02-1.094883461E-01-2.633496329E-02 -1.412777516E-02 1.769614726E-01-1.196502267E-02 1.835867570E-02 6.554627513E-02 -9.731973586E-02-1.140931563E-02-6.646565023E-02-1.226489845E-01 5.888203764E-04 -5.272240216E-02 5.063959025E-02 1.230081747E-02 4.049822468E-02 6.224768909E-02 6.676100677E+00-1.023405098E+00 1.053825047E+00 1 ATOM 9 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.677097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 7587.4 SECONDS ( 126.5 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 7705.1 SECONDS ( 128.4 MIN) CPU UTILIZATION: STEP = 95.60%, TOTAL = 98.47% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 7587.5 SECONDS ( 126.5 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 7705.1 SECONDS ( 128.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.47% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739720268 -572.739720268 0.002450041 0.000215121 160634668 1680561 2 1 0 -572.739723844 -0.000003576 0.001099766 0.000189227 122551216 3209948 3 2 0 -572.739724648 -0.000000804 0.000962437 0.000096513 121510978 3304365 4 3 0 -572.739725156 -0.000000508 0.000149073 0.000038378 119049661 3402460 5 4 0 -572.739725119 0.000000038 0.000205386 0.000049684 113349948 3642034 6 5 0 -572.739725227 -0.000000109 0.000048664 0.000015741 109572363 3784112 7 6 0 -572.739725226 0.000000002 0.000035486 0.000017096 104154426 4003531 8 7 0 -572.739725227 -0.000000001 0.000019337 0.000003516 99447265 4180367 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 162.3 SECONDS ( 20.3 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.7 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 17.3 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7397252266 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9815930387 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998094874 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 162.54 , TOTAL = 7750.0 SECONDS ( 129.2 MIN) WALL CLOCK TIME: STEP = 165.38 , TOTAL = 7870.5 SECONDS ( 131.2 MIN) CPU UTILIZATION: STEP = 98.28%, TOTAL = 98.47% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 7760.3 SECONDS ( 129.3 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 7880.8 SECONDS ( 131.3 MIN) CPU UTILIZATION: STEP = 99.83%, TOTAL = 98.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.37 , TOTAL = 7812.7 SECONDS ( 130.2 MIN) WALL CLOCK TIME: STEP = 52.41 , TOTAL = 7933.2 SECONDS ( 132.2 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 98.48% $VIB IVIB= 1 IATOM= 9 ICOORD= 3 E= -572.7397252266 -9.991772731E-03-7.102317446E-02-3.797176595E-02-7.343225007E-02 4.835592960E-02 5.928387731E-02 1.771799921E-03-1.258876056E-03-2.157503461E-03-6.894673255E-02 1.526272515E-02 5.927390464E-02-1.089209607E-02-2.182858135E-02-7.296781077E-03 1.337722219E-02 5.925670239E-02-3.414198878E-02-1.540474217E-01 2.572861811E-02 1.456748647E-01-1.822869155E-02-1.251345961E-03 7.947324231E-03-6.231424683E-02 5.414204386E-04 9.561532414E-03 1.228997266E-01 1.236705242E-02-1.476516572E-02 1.559548406E-01-1.885235323E-02 2.267867545E-02 1.267090961E-01-8.381755045E-03 2.782921872E-02 1.261449377E-01-6.228842732E-02-1.500025034E-02-1.053846062E-01 -3.133622562E-02-7.562881321E-02-4.936620085E-02-1.094793995E-01-2.633566012E-02 -1.411203979E-02 1.769483198E-01-1.197314066E-02 1.855795707E-02 6.567322960E-02 -9.721130950E-02-1.157763884E-02-6.622140753E-02-1.226520738E-01 5.911470344E-04 -5.271361122E-02 5.064623262E-02 1.228697013E-02 4.050115969E-02 6.223882261E-02 6.672314755E+00-1.023710139E+00 1.051726093E+00 1 ATOM 10 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.168379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 7812.8 SECONDS ( 130.2 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 7933.4 SECONDS ( 132.2 MIN) CPU UTILIZATION: STEP = 95.35%, TOTAL = 98.48% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 7812.8 SECONDS ( 130.2 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 7933.4 SECONDS ( 132.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.48% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.738517964 -572.738517964 0.002921016 0.000403868 160643462 1680005 2 1 0 -572.738541515 -0.000023551 0.002351923 0.000457087 133900987 2841526 3 2 0 -572.738538932 0.000002584 0.001526996 0.000438078 130504347 2965206 4 3 0 -572.738550967 -0.000012036 0.000378578 0.000061005 127869478 3082973 5 4 0 -572.738550564 0.000000403 0.000319660 0.000107382 119580532 3410874 6 5 0 -572.738551230 -0.000000666 0.000111553 0.000024941 115465696 3574446 7 6 0 -572.738551199 0.000000031 0.000073699 0.000026106 109776184 3780572 8 7 0 -572.738551261 -0.000000062 0.000024927 0.000005378 124777845 3182210 9 8 0 -572.738551258 0.000000003 0.000018130 0.000009134 117782812 3475397 10 9 0 -572.738551262 -0.000000004 0.000005358 0.000000924 113685195 3634993 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 212.1 SECONDS ( 21.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 54.5 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.3 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7385512616 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9814481627 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998178204 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 212.35 , TOTAL = 8025.2 SECONDS ( 133.8 MIN) WALL CLOCK TIME: STEP = 216.14 , TOTAL = 8149.6 SECONDS ( 135.8 MIN) CPU UTILIZATION: STEP = 98.25%, TOTAL = 98.47% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.31 , TOTAL = 8035.5 SECONDS ( 133.9 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 8159.9 SECONDS ( 136.0 MIN) CPU UTILIZATION: STEP = 99.95%, TOTAL = 98.48% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.38 , TOTAL = 8087.9 SECONDS ( 134.8 MIN) WALL CLOCK TIME: STEP = 52.43 , TOTAL = 8212.3 SECONDS ( 136.9 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.48% $VIB IVIB= 1 IATOM= 10 ICOORD= 1 E= -572.7385512616 -9.891805001E-03-7.106224483E-02-3.789278068E-02-7.337462802E-02 4.852829656E-02 5.927640634E-02 1.763236655E-03-1.264723054E-03-2.142874566E-03-6.870531490E-02 1.509142405E-02 5.930642778E-02-1.093827383E-02-2.180757640E-02-7.248429373E-03 1.303701250E-02 5.924107381E-02-3.400561505E-02-1.544219255E-01 2.559249233E-02 1.484492519E-01-1.828068304E-02-1.246914746E-03 8.038590165E-03-6.211476619E-02 7.174536938E-04 6.742750667E-03 1.281848373E-01 9.270118650E-03-1.302819382E-02 1.548886274E-01-1.843774398E-02 2.199418547E-02 1.266839291E-01-8.230557218E-03 2.779370149E-02 1.262134662E-01-6.256897798E-02-1.494941757E-02-1.066698930E-01 -3.140253223E-02-7.587470171E-02-5.232521949E-02-1.066170123E-01-2.753340774E-02 -1.390786715E-02 1.769933117E-01-1.193336866E-02 1.855685606E-02 6.566728533E-02 -9.727950717E-02-1.158901434E-02-6.624812358E-02-1.225858474E-01 5.979533728E-04 -5.271902666E-02 5.064463954E-02 1.229347195E-02 4.050397694E-02 6.222819038E-02 6.697982552E+00-1.031265407E+00 1.051524251E+00 1 ATOM 10 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.235743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 8088.0 SECONDS ( 134.8 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 8212.4 SECONDS ( 136.9 MIN) CPU UTILIZATION: STEP = 95.61%, TOTAL = 98.48% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 8088.1 SECONDS ( 134.8 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 8212.5 SECONDS ( 136.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.48% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739612825 -572.739612825 0.002708433 0.000470731 160621408 1681114 2 1 0 -572.739638844 -0.000026019 0.002735300 0.000553151 133236004 2859627 3 2 0 -572.739635351 0.000003493 0.001490686 0.000522752 130078412 2989541 4 3 0 -572.739649200 -0.000013849 0.000423723 0.000086365 127813266 3078523 5 4 0 -572.739648665 0.000000535 0.000279283 0.000169210 119621277 3400441 6 5 0 -572.739649430 -0.000000765 0.000068514 0.000017200 116093586 3540408 7 6 0 -572.739649422 0.000000008 0.000046065 0.000018105 104406293 4000983 8 7 0 -572.739649438 -0.000000016 0.000023892 0.000004743 119118384 3430600 9 8 0 -572.739649436 0.000000002 0.000013918 0.000006296 116289808 3536265 10 9 0 -572.739649439 -0.000000003 0.000004143 0.000000701 112573415 3679955 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 209.6 SECONDS ( 21.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 54.5 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.1 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7396494388 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9833461689 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998088372 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 209.79 , TOTAL = 8297.9 SECONDS ( 138.3 MIN) WALL CLOCK TIME: STEP = 210.09 , TOTAL = 8422.6 SECONDS ( 140.4 MIN) CPU UTILIZATION: STEP = 99.86%, TOTAL = 98.52% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 8308.2 SECONDS ( 138.5 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 8432.9 SECONDS ( 140.5 MIN) CPU UTILIZATION: STEP = 99.85%, TOTAL = 98.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.39 , TOTAL = 8360.5 SECONDS ( 139.3 MIN) WALL CLOCK TIME: STEP = 52.44 , TOTAL = 8485.3 SECONDS ( 141.4 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.53% $VIB IVIB= 1 IATOM= 10 ICOORD= 2 E= -572.7396494388 -9.916714914E-03-7.108893776E-02-3.786636657E-02-7.338977490E-02 4.831197507E-02 5.930255610E-02 1.775898444E-03-1.260037823E-03-2.164378501E-03-6.901924075E-02 1.537182336E-02 5.929161866E-02-1.088667556E-02-2.181034096E-02-7.269930255E-03 1.353580605E-02 5.930839150E-02-3.409197809E-02-1.542846593E-01 2.555978357E-02 1.485314188E-01-1.827402829E-02-1.242011055E-03 7.999637289E-03-6.204292300E-02 6.728768484E-04 6.730501413E-03 1.196819262E-01 1.908226393E-02-1.613459353E-02 1.557643116E-01-1.984205568E-02 2.255487968E-02 1.269709750E-01-8.541587327E-03 2.788505735E-02 1.260886990E-01-6.299906489E-02-1.513810251E-02-1.055598162E-01 -3.184377813E-02-7.559128799E-02-4.626026003E-02-1.139165947E-01-2.502764953E-02 -1.404638288E-02 1.769297866E-01-1.191068922E-02 1.858877878E-02 6.568034431E-02 -9.726501930E-02-1.162808975E-02-6.616661406E-02-1.226990700E-01 5.999037811E-04 -5.271333587E-02 5.063424761E-02 1.230226668E-02 4.050711306E-02 6.222914854E-02 6.666639542E+00-9.938760431E-01 1.054925042E+00 1 ATOM 10 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.805992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 8360.7 SECONDS ( 139.3 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 8485.4 SECONDS ( 141.4 MIN) CPU UTILIZATION: STEP = 95.56%, TOTAL = 98.53% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 8360.7 SECONDS ( 139.3 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 8485.5 SECONDS ( 141.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.53% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739917152 -572.739917152 0.002890009 0.000385895 160631242 1680655 2 1 0 -572.739940681 -0.000023529 0.001079326 0.000183282 133246152 2867679 3 2 0 -572.739936134 0.000004547 0.000768797 0.000367062 129253757 3015338 4 3 0 -572.739942852 -0.000006718 0.000277760 0.000048318 126506458 3129388 5 4 0 -572.739942647 0.000000205 0.000177032 0.000089099 116938236 3519764 6 5 0 -572.739942954 -0.000000307 0.000091130 0.000015454 112925903 3677035 7 6 0 -572.739942943 0.000000011 0.000054683 0.000018129 106034949 3937251 8 7 0 -572.739942968 -0.000000025 0.000012465 0.000002084 121718116 3320715 9 8 0 -572.739942967 0.000000000 0.000008832 0.000003239 112982744 3669503 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 189.7 SECONDS ( 21.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.2 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.2 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7399429674 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9817981406 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998055780 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 189.89 , TOTAL = 8550.6 SECONDS ( 142.5 MIN) WALL CLOCK TIME: STEP = 193.83 , TOTAL = 8679.3 SECONDS ( 144.7 MIN) CPU UTILIZATION: STEP = 97.97%, TOTAL = 98.52% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 8560.9 SECONDS ( 142.7 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 8689.7 SECONDS ( 144.8 MIN) CPU UTILIZATION: STEP = 99.85%, TOTAL = 98.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.38 , TOTAL = 8613.3 SECONDS ( 143.6 MIN) WALL CLOCK TIME: STEP = 52.42 , TOTAL = 8742.1 SECONDS ( 145.7 MIN) CPU UTILIZATION: STEP = 99.93%, TOTAL = 98.53% $VIB IVIB= 1 IATOM= 10 ICOORD= 3 E= -572.7399429674 -9.855739617E-03-7.105960764E-02-3.797971675E-02-7.344715195E-02 4.809764499E-02 5.937745392E-02 1.751601582E-03-1.270055932E-03-2.143579419E-03-6.904964970E-02 1.553558720E-02 5.952508464E-02-1.081587443E-02-2.185718697E-02-7.430610325E-03 1.378528512E-02 5.911514291E-02-3.403798260E-02-1.542936249E-01 2.557975198E-02 1.484201560E-01-1.825934943E-02-1.298780180E-03 8.041704788E-03-6.209770571E-02 7.357618776E-04 6.764124082E-03 1.246550951E-01 1.109344071E-02-1.245486051E-02 1.555797156E-01-1.862666787E-02 2.206439346E-02 1.267023149E-01-8.268178871E-03 2.776303031E-02 1.262382011E-01-6.231982167E-02-1.504303007E-02-1.060020003E-01 -3.159011314E-02-7.652174964E-02-5.067128008E-02-1.081891779E-01-2.738694489E-02 -1.410725189E-02 1.770270377E-01-1.187229175E-02 1.856529155E-02 6.568707798E-02 -9.726709124E-02-1.155586359E-02-6.616949794E-02-1.226824832E-01 5.920076262E-04 -5.271782642E-02 5.064087594E-02 1.228597908E-02 4.049546916E-02 6.222351725E-02 6.680536623E+00-1.020938235E+00 1.066413594E+00 1 ATOM 11 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.281616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 8613.4 SECONDS ( 143.6 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 8742.2 SECONDS ( 145.7 MIN) CPU UTILIZATION: STEP = 95.68%, TOTAL = 98.53% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 8613.5 SECONDS ( 143.6 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 8742.3 SECONDS ( 145.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.53% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.738185936 -572.738185936 0.001888162 0.000271711 160627794 1680766 2 1 0 -572.738206930 -0.000020994 0.001116000 0.000163400 132041540 2898568 3 2 0 -572.738206997 -0.000000067 0.000524756 0.000161866 126831440 3093700 4 3 0 -572.738209338 -0.000002341 0.000462801 0.000064250 123378394 3233705 5 4 0 -572.738209035 0.000000303 0.000338194 0.000085940 119909698 3379651 6 5 0 -572.738209558 -0.000000523 0.000087306 0.000013882 116134656 3521316 7 6 0 -572.738209540 0.000000018 0.000052109 0.000020356 107593952 3873573 8 7 0 -572.738209575 -0.000000035 0.000023699 0.000003372 122902986 3272142 9 8 0 -572.738209573 0.000000002 0.000014784 0.000005890 116267754 3528309 10 9 0 -572.738209576 -0.000000003 0.000002825 0.000000560 111982599 3688982 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 209.8 SECONDS ( 21.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 54.5 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.1 TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7382095757 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9839933516 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998041619 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 210.11 , TOTAL = 8823.6 SECONDS ( 147.1 MIN) WALL CLOCK TIME: STEP = 213.83 , TOTAL = 8956.1 SECONDS ( 149.3 MIN) CPU UTILIZATION: STEP = 98.26%, TOTAL = 98.52% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 8833.9 SECONDS ( 147.2 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 8966.4 SECONDS ( 149.4 MIN) CPU UTILIZATION: STEP = 99.85%, TOTAL = 98.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.37 , TOTAL = 8886.3 SECONDS ( 148.1 MIN) WALL CLOCK TIME: STEP = 52.41 , TOTAL = 9018.8 SECONDS ( 150.3 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 98.53% $VIB IVIB= 1 IATOM= 11 ICOORD= 1 E= -572.7382095757 -9.954979301E-03-7.098252945E-02-3.802637481E-02-7.339875213E-02 4.826053221E-02 5.927087612E-02 1.783818692E-03-1.260006648E-03-2.157571640E-03-6.878132486E-02 1.521453874E-02 5.919130036E-02-1.089915256E-02-2.181437241E-02-7.267086366E-03 1.305050940E-02 5.922910440E-02-3.397663368E-02-1.547772543E-01 2.604300659E-02 1.487654368E-01-1.835538182E-02-1.213190739E-03 7.999729171E-03-6.232511148E-02 9.818419836E-04 6.753062806E-03 1.218769433E-01 1.220825187E-02-1.513942359E-02 1.635047179E-01-1.811165663E-02 2.557562485E-02 1.261920532E-01-8.301350865E-03 2.772121764E-02 1.259917183E-01-6.246639153E-02-1.513706884E-02-1.055264401E-01 -3.135505433E-02-7.578142277E-02-4.940727841E-02-1.092789681E-01-2.638952325E-02 -1.412445467E-02 1.769247576E-01-1.195731499E-02 1.852442227E-02 6.578486908E-02 -9.725431379E-02-1.611927292E-02-6.764121715E-02-1.252765133E-01 4.651550618E-04 -5.273548717E-02 5.079988313E-02 1.228006448E-02 4.051332258E-02 6.228611613E-02 6.664227474E+00-1.024333638E+00 1.056136177E+00 1 ATOM 11 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.219397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 8886.4 SECONDS ( 148.1 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 9018.9 SECONDS ( 150.3 MIN) CPU UTILIZATION: STEP = 95.69%, TOTAL = 98.53% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 8886.4 SECONDS ( 148.1 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 9019.0 SECONDS ( 150.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.53% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739961932 -572.739961932 0.001559300 0.000266756 160628393 1680761 2 1 0 -572.739976599 -0.000014667 0.000970592 0.000129080 131261009 2913311 3 2 0 -572.739975012 0.000001587 0.000645881 0.000227092 125361481 3163805 4 3 0 -572.739977674 -0.000002662 0.000302699 0.000033364 122312117 3287454 5 4 0 -572.739977548 0.000000126 0.000200061 0.000051942 114928020 3582342 6 5 0 -572.739977752 -0.000000203 0.000050934 0.000008493 110966029 3738444 7 6 0 -572.739977747 0.000000005 0.000033522 0.000012988 101247296 4106545 8 7 0 -572.739977756 -0.000000009 0.000014625 0.000002555 117519130 3473040 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 167.4 SECONDS ( 20.9 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.8 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.9 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7399777562 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9825004375 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998138268 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 167.56 , TOTAL = 9054.0 SECONDS ( 150.9 MIN) WALL CLOCK TIME: STEP = 170.43 , TOTAL = 9189.4 SECONDS ( 153.2 MIN) CPU UTILIZATION: STEP = 98.32%, TOTAL = 98.53% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 9064.3 SECONDS ( 151.1 MIN) WALL CLOCK TIME: STEP = 10.42 , TOTAL = 9199.8 SECONDS ( 153.3 MIN) CPU UTILIZATION: STEP = 98.87%, TOTAL = 98.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.32 , TOTAL = 9116.6 SECONDS ( 151.9 MIN) WALL CLOCK TIME: STEP = 52.37 , TOTAL = 9252.2 SECONDS ( 154.2 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 98.53% $VIB IVIB= 1 IATOM= 11 ICOORD= 2 E= -572.7399777562 -9.780104811E-03-7.122481501E-02-3.817449839E-02-7.339603724E-02 4.817611622E-02 5.931135386E-02 1.777125813E-03-1.263030900E-03-2.151809927E-03-6.885747553E-02 1.541460450E-02 5.951589687E-02-1.090397550E-02-2.182175778E-02-7.285205127E-03 1.348981632E-02 5.894840901E-02-3.436482817E-02-1.538957899E-01 2.522254331E-02 1.481905154E-01-1.824995845E-02-1.251123633E-03 8.010125654E-03-6.188558858E-02 5.184274418E-04 6.725492531E-03 1.232873909E-01 1.139217418E-02-1.457560995E-02 1.566236999E-01-1.533381924E-02 2.371786367E-02 1.265747928E-01-9.593279432E-03 2.791071816E-02 1.259798840E-01-6.229692756E-02-1.515850738E-02-1.055506011E-01 -3.128470707E-02-7.576575069E-02-4.922879857E-02-1.094429429E-01-2.626533541E-02 -1.407203287E-02 1.768900790E-01-1.192604328E-02 1.861457719E-02 6.562428927E-02 -9.735524066E-02-1.318696528E-02-6.639788874E-02-1.234439015E-01 3.838872760E-04 -5.276060747E-02 5.087685944E-02 1.227615362E-02 4.048425676E-02 6.220790489E-02 6.674111003E+00-1.025528593E+00 1.052165641E+00 1 ATOM 11 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.908333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 9116.7 SECONDS ( 151.9 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 9252.3 SECONDS ( 154.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.53% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 9116.8 SECONDS ( 151.9 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 9252.4 SECONDS ( 154.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.53% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739548277 -572.739548277 0.002010714 0.000217284 160626785 1680948 2 1 0 -572.739565656 -0.000017379 0.000773822 0.000132197 132472871 2858070 3 2 0 -572.739563447 0.000002208 0.000616479 0.000298150 126383703 3123306 4 3 0 -572.739566545 -0.000003097 0.000189390 0.000025715 123097587 3251863 5 4 0 -572.739566475 0.000000069 0.000119071 0.000037179 113379025 3639625 6 5 0 -572.739566594 -0.000000118 0.000050810 0.000008757 108815645 3819305 7 6 0 -572.739566590 0.000000004 0.000034285 0.000016895 103184834 4040562 8 7 0 -572.739566603 -0.000000014 0.000008954 0.000001481 119271747 3410802 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 167.6 SECONDS ( 21.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.7 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 20.1 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7395666032 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9817004737 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998027169 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 167.82 , TOTAL = 9284.6 SECONDS ( 154.7 MIN) WALL CLOCK TIME: STEP = 170.84 , TOTAL = 9423.2 SECONDS ( 157.1 MIN) CPU UTILIZATION: STEP = 98.23%, TOTAL = 98.53% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 9294.9 SECONDS ( 154.9 MIN) WALL CLOCK TIME: STEP = 10.41 , TOTAL = 9433.7 SECONDS ( 157.2 MIN) CPU UTILIZATION: STEP = 98.91%, TOTAL = 98.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.32 , TOTAL = 9347.3 SECONDS ( 155.8 MIN) WALL CLOCK TIME: STEP = 52.37 , TOTAL = 9486.0 SECONDS ( 158.1 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.54% $VIB IVIB= 1 IATOM= 11 ICOORD= 3 E= -572.7395666032 -9.854245200E-03-7.121476047E-02-3.783803844E-02-7.347580061E-02 4.845756335E-02 5.917419713E-02 1.756548142E-03-1.260534790E-03-2.125468401E-03-6.892348996E-02 1.509621448E-02 5.867752123E-02-1.089893889E-02-2.184013814E-02-7.303427617E-03 1.356095875E-02 5.927506392E-02-3.450430212E-02-1.539214435E-01 2.528051981E-02 1.483864741E-01-1.827404264E-02-1.260847371E-03 8.063173642E-03-6.218023145E-02 7.939848521E-04 6.740561329E-03 1.222324198E-01 1.226688276E-02-1.540130751E-02 1.588298484E-01-1.778274244E-02 2.535067403E-02 1.265762192E-01-8.477944632E-03 2.718747280E-02 1.260662553E-01-6.229907969E-02-1.510447812E-02-1.055864718E-01 -3.127521528E-02-7.555966429E-02-4.941307057E-02-1.093856902E-01-2.629204808E-02 -1.410969696E-02 1.769237835E-01-1.195290709E-02 1.861717104E-02 6.584610658E-02 -9.724407159E-02-1.399287650E-02-6.688931131E-02-1.230568759E-01 6.576281022E-04 -5.274108362E-02 5.057793113E-02 1.233325928E-02 4.048722870E-02 6.222458379E-02 6.673926567E+00-1.026751000E+00 1.046571588E+00 1 ATOM 12 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.887622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 9347.4 SECONDS ( 155.8 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 9486.1 SECONDS ( 158.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.54% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.06 , TOTAL = 9347.4 SECONDS ( 155.8 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 9486.2 SECONDS ( 158.1 MIN) CPU UTILIZATION: STEP = 88.08%, TOTAL = 98.54% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.738482460 -572.738482460 0.001510025 0.000307629 160627280 1680614 2 1 0 -572.738503285 -0.000020825 0.001132818 0.000146281 131679154 2912716 3 2 0 -572.738502844 0.000000441 0.000624861 0.000173327 125850052 3133112 4 3 0 -572.738505166 -0.000002322 0.000476834 0.000050655 122092954 3280420 5 4 0 -572.738504903 0.000000263 0.000340356 0.000086551 118899803 3415799 6 5 0 -572.738505353 -0.000000451 0.000082962 0.000012491 115343810 3552670 7 6 0 -572.738505334 0.000000019 0.000047670 0.000020728 107244330 3880763 8 7 0 -572.738505368 -0.000000033 0.000022975 0.000003717 122822451 3271830 9 8 0 -572.738505366 0.000000002 0.000015491 0.000006056 115269585 3575455 10 9 0 -572.738505368 -0.000000002 0.000002759 0.000000405 111170064 3730719 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 208.8 SECONDS ( 20.9 SEC/ITER) OF THE ABOVE TIME, DFT PART= 54.5 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 18.9 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7385053681 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9839305483 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998109725 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 208.98 , TOTAL = 9556.4 SECONDS ( 159.3 MIN) WALL CLOCK TIME: STEP = 212.74 , TOTAL = 9698.9 SECONDS ( 161.6 MIN) CPU UTILIZATION: STEP = 98.23%, TOTAL = 98.53% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 9566.7 SECONDS ( 159.4 MIN) WALL CLOCK TIME: STEP = 10.31 , TOTAL = 9709.3 SECONDS ( 161.8 MIN) CPU UTILIZATION: STEP = 99.88%, TOTAL = 98.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.38 , TOTAL = 9619.1 SECONDS ( 160.3 MIN) WALL CLOCK TIME: STEP = 52.43 , TOTAL = 9761.7 SECONDS ( 162.7 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.54% $VIB IVIB= 1 IATOM= 12 ICOORD= 1 E= -572.7385053681 -1.032863577E-02-7.102340728E-02-3.776145927E-02-7.330578252E-02 4.839049400E-02 5.918642607E-02 1.766847571E-03-1.271962689E-03-2.130015851E-03-6.890952853E-02 1.527180326E-02 5.931559576E-02-1.089733365E-02-2.183091388E-02-7.288628077E-03 1.337432400E-02 5.919963755E-02-3.419760779E-02-1.550750461E-01 2.516590023E-02 1.488078570E-01-1.836392105E-02-1.247477683E-03 7.993439964E-03-6.245118776E-02 4.556796773E-04 6.703586517E-03 1.228311939E-01 1.261590054E-02-1.483111360E-02 1.553860903E-01-1.902207676E-02 2.250843674E-02 1.335517722E-01-1.013750294E-02 3.012009191E-02 1.249157891E-01-6.218175133E-02-1.563686918E-02-1.055631443E-01 -3.120314417E-02-7.576656418E-02-4.939519852E-02-1.094731757E-01-2.634846082E-02 -1.426008079E-02 1.768052825E-01-1.202047460E-02 1.556077839E-02 6.801113899E-02 -9.901379943E-02-1.165271118E-02-6.633952815E-02-1.226759314E-01 5.857274221E-04 -5.273442548E-02 5.069970396E-02 1.223004728E-02 4.054952935E-02 6.233578630E-02 6.666883308E+00-1.023875447E+00 1.057978694E+00 1 ATOM 12 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.680991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 9619.2 SECONDS ( 160.3 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 9761.8 SECONDS ( 162.7 MIN) CPU UTILIZATION: STEP = 95.57%, TOTAL = 98.54% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 9619.3 SECONDS ( 160.3 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 9761.9 SECONDS ( 162.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.54% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739850520 -572.739850520 0.001712467 0.000224479 160650701 1679991 2 1 0 -572.739865078 -0.000014558 0.000891007 0.000109089 131402481 2913575 3 2 0 -572.739864002 0.000001077 0.000549429 0.000168134 125240562 3164748 4 3 0 -572.739866186 -0.000002184 0.000314023 0.000039304 122285647 3286328 5 4 0 -572.739866011 0.000000175 0.000231242 0.000053845 116607627 3516547 6 5 0 -572.739866314 -0.000000303 0.000071063 0.000008425 112582755 3671572 7 6 0 -572.739866302 0.000000013 0.000047258 0.000015148 102925946 4047478 8 7 0 -572.739866317 -0.000000015 0.000015449 0.000002807 119146112 3420679 9 8 0 -572.739866317 0.000000000 0.000009371 0.000004660 113119708 3657022 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 187.4 SECONDS ( 20.8 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.1 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.2 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7398663170 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9832366200 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998126843 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 187.68 , TOTAL = 9807.0 SECONDS ( 163.4 MIN) WALL CLOCK TIME: STEP = 191.49 , TOTAL = 9953.4 SECONDS ( 165.9 MIN) CPU UTILIZATION: STEP = 98.01%, TOTAL = 98.53% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.31 , TOTAL = 9817.3 SECONDS ( 163.6 MIN) WALL CLOCK TIME: STEP = 10.32 , TOTAL = 9963.7 SECONDS ( 166.1 MIN) CPU UTILIZATION: STEP = 99.93%, TOTAL = 98.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.39 , TOTAL = 9869.7 SECONDS ( 164.5 MIN) WALL CLOCK TIME: STEP = 52.44 , TOTAL = 10016.1 SECONDS ( 166.9 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 98.54% $VIB IVIB= 1 IATOM= 12 ICOORD= 2 E= -572.7398663170 -9.874421961E-03-7.136660913E-02-3.770035038E-02-7.351051945E-02 4.853616652E-02 5.927551133E-02 1.774484194E-03-1.262721328E-03-2.158588619E-03-6.905516171E-02 1.512249012E-02 5.924729274E-02-1.089037139E-02-2.181799049E-02-7.298405388E-03 1.329223218E-02 5.911065824E-02-3.388200573E-02-1.547315897E-01 2.538093772E-02 1.486777184E-01-1.828117548E-02-1.234703413E-03 8.024680718E-03-6.222610210E-02 6.601273119E-04 6.713270251E-03 1.230030710E-01 1.221856598E-02-1.471632538E-02 1.559930314E-01-2.015163827E-02 2.255333599E-02 1.250328929E-01-3.513485507E-03 2.635266051E-02 1.257003330E-01-6.323445038E-02-1.521395668E-02-1.051855403E-01 -3.141852577E-02-7.545509179E-02-4.938095565E-02-1.095326192E-01-2.635714112E-02 -1.415452433E-02 1.770743588E-01-1.199277180E-02 2.098280057E-02 6.404338101E-02 -9.611388306E-02-1.161799903E-02-6.627669410E-02-1.226062701E-01 6.119610189E-04 -5.274985596E-02 5.067635932E-02 1.251755484E-02 4.041260784E-02 6.197396082E-02 6.678975622E+00-1.026625620E+00 1.053964225E+00 1 ATOM 12 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.798744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 9869.8 SECONDS ( 164.5 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 10016.2 SECONDS ( 166.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.54% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 9869.9 SECONDS ( 164.5 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 10016.3 SECONDS ( 166.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.54% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739497863 -572.739497863 0.002029722 0.000223400 160624450 1680946 2 1 0 -572.739515426 -0.000017562 0.000960234 0.000090368 132512629 2862434 3 2 0 -572.739512739 0.000002687 0.000660620 0.000233479 126981810 3098873 4 3 0 -572.739516445 -0.000003706 0.000192281 0.000027011 123891262 3216896 5 4 0 -572.739516360 0.000000085 0.000117347 0.000041347 113509486 3639784 6 5 0 -572.739516500 -0.000000140 0.000053876 0.000007623 109056545 3810351 7 6 0 -572.739516496 0.000000004 0.000037893 0.000012712 103118515 4052005 8 7 0 -572.739516504 -0.000000008 0.000008211 0.000001487 98345954 4230733 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 167.1 SECONDS ( 20.9 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.5 SECONDS ( 5.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 17.3 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7395165036 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9816711637 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998077519 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 167.32 , TOTAL = 10037.2 SECONDS ( 167.3 MIN) WALL CLOCK TIME: STEP = 168.44 , TOTAL = 10184.7 SECONDS ( 169.7 MIN) CPU UTILIZATION: STEP = 99.33%, TOTAL = 98.55% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.43 , TOTAL = 10047.6 SECONDS ( 167.5 MIN) WALL CLOCK TIME: STEP = 10.59 , TOTAL = 10195.3 SECONDS ( 169.9 MIN) CPU UTILIZATION: STEP = 98.48%, TOTAL = 98.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.45 , TOTAL = 10100.0 SECONDS ( 168.3 MIN) WALL CLOCK TIME: STEP = 52.56 , TOTAL = 10247.9 SECONDS ( 170.8 MIN) CPU UTILIZATION: STEP = 99.80%, TOTAL = 98.56% $VIB IVIB= 1 IATOM= 12 ICOORD= 3 E= -572.7395165036 -9.725009130E-03-7.108740302E-02-3.826048817E-02-7.332809108E-02 4.865107655E-02 5.880350374E-02 1.757652721E-03-1.258849298E-03-2.147835737E-03-6.903645797E-02 1.519180149E-02 5.919059793E-02-1.090747160E-02-2.182789940E-02-7.268334285E-03 1.347749733E-02 5.934197873E-02-3.397938763E-02-1.538875065E-01 2.568367512E-02 1.483993483E-01-1.827300066E-02-1.233327619E-03 8.060016266E-03-6.222251598E-02 6.192755025E-04 6.732903295E-03 1.228567477E-01 1.243769642E-02-1.486221466E-02 1.558257689E-01-1.876134152E-02 2.202827311E-02 1.290314921E-01-9.846179083E-03 3.022942448E-02 1.252754022E-01-6.216716385E-02-1.566646670E-02-1.055969869E-01 -3.131030306E-02-7.558459785E-02-4.937673436E-02-1.094945878E-01-2.631042052E-02 -1.417527649E-02 1.768889224E-01-1.192872773E-02 1.684999268E-02 6.681109278E-02 -9.751272629E-02-1.158923755E-02-6.640818902E-02-1.226828852E-01 6.374950461E-04 -5.271989489E-02 5.064303916E-02 1.240623960E-02 4.048961953E-02 6.211697854E-02 6.677764148E+00-1.021503839E+00 1.047899519E+00 1 ATOM 13 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.668948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 10100.2 SECONDS ( 168.3 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 10248.0 SECONDS ( 170.8 MIN) CPU UTILIZATION: STEP = 95.62%, TOTAL = 98.56% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.08 , TOTAL = 10100.2 SECONDS ( 168.3 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 10248.1 SECONDS ( 170.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.56% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.738472294 -572.738472294 0.003553656 0.000388835 160647422 1679892 2 1 0 -572.738496840 -0.000024547 0.002946342 0.000462105 133998660 2834170 3 2 0 -572.738495503 0.000001337 0.001887868 0.000438488 130638554 2962546 4 3 0 -572.738508961 -0.000013458 0.000451109 0.000078133 128046412 3076378 5 4 0 -572.738508591 0.000000370 0.000390136 0.000110257 120520277 3372686 6 5 0 -572.738509310 -0.000000719 0.000147306 0.000034606 116618091 3526422 7 6 0 -572.738509279 0.000000031 0.000082740 0.000034263 111205131 3733886 8 7 0 -572.738509358 -0.000000079 0.000024125 0.000005149 125517174 3152226 9 8 0 -572.738509356 0.000000002 0.000015833 0.000008416 116693583 3521194 10 9 0 -572.738509359 -0.000000003 0.000006644 0.000001472 112277528 3700299 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 212.6 SECONDS ( 21.3 SEC/ITER) OF THE ABOVE TIME, DFT PART= 54.8 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.1 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7385093591 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9812838133 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998098398 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 212.81 , TOTAL = 10313.0 SECONDS ( 171.9 MIN) WALL CLOCK TIME: STEP = 213.41 , TOTAL = 10461.5 SECONDS ( 174.4 MIN) CPU UTILIZATION: STEP = 99.72%, TOTAL = 98.58% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.35 , TOTAL = 10323.4 SECONDS ( 172.1 MIN) WALL CLOCK TIME: STEP = 10.47 , TOTAL = 10472.0 SECONDS ( 174.5 MIN) CPU UTILIZATION: STEP = 98.89%, TOTAL = 98.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.32 , TOTAL = 10375.7 SECONDS ( 172.9 MIN) WALL CLOCK TIME: STEP = 52.37 , TOTAL = 10524.3 SECONDS ( 175.4 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 98.59% $VIB IVIB= 1 IATOM= 13 ICOORD= 1 E= -572.7385093591 -1.025016724E-02-7.090607769E-02-3.765385117E-02-7.326246824E-02 4.838874289E-02 5.945616114E-02 1.733166381E-03-1.271074843E-03-2.134303127E-03-6.893553012E-02 1.521034342E-02 5.924974977E-02-1.089634344E-02-2.182136116E-02-7.279075476E-03 1.347384195E-02 5.924320897E-02-3.412077157E-02-1.543983884E-01 2.553432511E-02 1.484016825E-01-1.828218775E-02-1.238964959E-03 8.054593518E-03-6.215376268E-02 6.714117270E-04 6.752011689E-03 1.229781842E-01 1.234981083E-02-1.469844198E-02 1.558027571E-01-1.898288452E-02 2.261158549E-02 1.254820174E-01-8.789019551E-03 2.695653782E-02 1.333595641E-01-5.959741146E-02-1.264504229E-02-1.064268360E-01 -3.084547589E-02-7.582222746E-02-4.925208447E-02-1.095777695E-01-2.634188383E-02 -1.884796206E-02 1.743388920E-01-1.377372241E-02 1.857532688E-02 6.569079356E-02 -9.718185913E-02-1.158656625E-02-6.618823075E-02-1.227077092E-01 5.930272755E-04 -5.271484303E-02 5.064111916E-02 1.229441142E-02 4.050558487E-02 6.223544663E-02 6.701723716E+00-1.015217897E+00 1.052644826E+00 1 ATOM 13 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.143881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 10375.8 SECONDS ( 172.9 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 10524.4 SECONDS ( 175.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.59% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.06 , TOTAL = 10375.9 SECONDS ( 172.9 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 10524.5 SECONDS ( 175.4 MIN) CPU UTILIZATION: STEP = 87.91%, TOTAL = 98.59% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740374783 -572.740374783 0.003721575 0.000470444 160651468 1679852 2 1 0 -572.740401539 -0.000026756 0.002344115 0.000405196 132572180 2890243 3 2 0 -572.740395321 0.000006218 0.001710291 0.000517060 129306575 3023503 4 3 0 -572.740407858 -0.000012537 0.000368132 0.000061381 127033963 3112564 5 4 0 -572.740407360 0.000000498 0.000253040 0.000140518 119129257 3417875 6 5 0 -572.740408002 -0.000000642 0.000028182 0.000006844 115819825 3551316 7 6 0 -572.740407994 0.000000008 0.000024499 0.000007670 99584548 4191255 8 7 0 -572.740407998 -0.000000004 0.000009725 0.000002415 114861292 3586412 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 169.3 SECONDS ( 21.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.0 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.5 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7404079978 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9835268516 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998091175 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 169.56 , TOTAL = 10545.5 SECONDS ( 175.8 MIN) WALL CLOCK TIME: STEP = 169.99 , TOTAL = 10694.5 SECONDS ( 178.2 MIN) CPU UTILIZATION: STEP = 99.75%, TOTAL = 98.61% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.37 , TOTAL = 10555.8 SECONDS ( 175.9 MIN) WALL CLOCK TIME: STEP = 10.49 , TOTAL = 10705.0 SECONDS ( 178.4 MIN) CPU UTILIZATION: STEP = 98.86%, TOTAL = 98.61% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.33 , TOTAL = 10608.2 SECONDS ( 176.8 MIN) WALL CLOCK TIME: STEP = 52.39 , TOTAL = 10757.4 SECONDS ( 179.3 MIN) CPU UTILIZATION: STEP = 99.89%, TOTAL = 98.61% $VIB IVIB= 1 IATOM= 13 ICOORD= 2 E= -572.7404079978 -9.946507906E-03-7.098021344E-02-3.793328549E-02-7.350670548E-02 4.843530392E-02 5.940616969E-02 1.772228322E-03-1.251862624E-03-2.170661869E-03-6.890888709E-02 1.528514995E-02 5.924655234E-02-1.089787358E-02-2.182465108E-02-7.281937021E-03 1.340307334E-02 5.919623845E-02-3.416021771E-02-1.543574042E-01 2.558557888E-02 1.484413789E-01-1.828380905E-02-1.252464310E-03 8.032199428E-03-6.212782779E-02 6.900951177E-04 6.713261767E-03 1.225989247E-01 1.166341100E-02-1.484490243E-02 1.557457982E-01-1.886396542E-02 2.264925377E-02 1.268267695E-01-9.313926985E-03 2.794245616E-02 1.288123795E-01-5.795939752E-02-1.411036419E-02-1.049715723E-01 -3.207249426E-02-7.553153626E-02-4.942439852E-02-1.093757624E-01-2.637353013E-02 -1.672162249E-02 1.747619795E-01-1.299683100E-02 1.867716795E-02 6.572767430E-02 -9.727436442E-02-1.159899043E-02-6.623474870E-02-1.227011277E-01 5.976643895E-04 -5.272397330E-02 5.067507917E-02 1.231159291E-02 4.050802898E-02 6.227240699E-02 6.685132837E+00-9.959528601E-01 1.053253492E+00 1 ATOM 13 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.683824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 10608.3 SECONDS ( 176.8 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 10757.5 SECONDS ( 179.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.61% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 10608.4 SECONDS ( 176.8 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 10757.6 SECONDS ( 179.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.61% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739918065 -572.739918065 0.002823767 0.000343226 160631742 1680624 2 1 0 -572.739940552 -0.000022487 0.001313726 0.000186814 132626200 2897217 3 2 0 -572.739935845 0.000004707 0.000850485 0.000306988 128892605 3033679 4 3 0 -572.739942796 -0.000006951 0.000232726 0.000040274 126136256 3146849 5 4 0 -572.739942648 0.000000148 0.000140550 0.000075561 115540095 3572157 6 5 0 -572.739942880 -0.000000232 0.000091002 0.000015889 111661079 3724462 7 6 0 -572.739942863 0.000000017 0.000054101 0.000020760 106623199 3916539 8 7 0 -572.739942892 -0.000000029 0.000011921 0.000002277 122260277 3297157 9 8 0 -572.739942892 0.000000000 0.000007714 0.000003854 112568684 3689276 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 189.3 SECONDS ( 21.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.4 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.1 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7399428915 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9818652232 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998116756 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 189.52 , TOTAL = 10797.9 SECONDS ( 180.0 MIN) WALL CLOCK TIME: STEP = 194.19 , TOTAL = 10951.7 SECONDS ( 182.5 MIN) CPU UTILIZATION: STEP = 97.60%, TOTAL = 98.59% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.36 , TOTAL = 10808.2 SECONDS ( 180.1 MIN) WALL CLOCK TIME: STEP = 10.48 , TOTAL = 10962.2 SECONDS ( 182.7 MIN) CPU UTILIZATION: STEP = 98.90%, TOTAL = 98.60% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.30 , TOTAL = 10860.5 SECONDS ( 181.0 MIN) WALL CLOCK TIME: STEP = 52.35 , TOTAL = 11014.6 SECONDS ( 183.6 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.60% $VIB IVIB= 1 IATOM= 13 ICOORD= 3 E= -572.7399428915 -9.553461664E-03-7.097747828E-02-3.787575319E-02-7.342782814E-02 4.821227433E-02 5.935222557E-02 1.834297461E-03-1.239378109E-03-2.261980790E-03-6.893275047E-02 1.539730379E-02 5.935860198E-02-1.090325890E-02-2.181808953E-02-7.285252229E-03 1.350524988E-02 5.924703889E-02-3.418355330E-02-1.542786859E-01 2.552868164E-02 1.483948549E-01-1.824396873E-02-1.205313079E-03 8.046384228E-03-6.211465848E-02 6.613755325E-04 6.764429383E-03 1.229809452E-01 1.227849826E-02-1.480933557E-02 1.558311554E-01-1.896218771E-02 2.260102163E-02 1.261230095E-01-8.532526445E-03 2.719401053E-02 1.285221755E-01-6.134253010E-02-1.217261850E-02-1.058558638E-01 -3.088950736E-02-7.642013885E-02-4.939500525E-02-1.095487427E-01-2.627145970E-02 -1.595132944E-02 1.759787601E-01-1.330614063E-02 1.856544475E-02 6.563530670E-02 -9.729721037E-02-1.159022051E-02-6.621356992E-02-1.227081980E-01 6.014291507E-04 -5.271280498E-02 5.063962204E-02 1.228332442E-02 4.050288893E-02 6.224049089E-02 6.682336822E+00-1.025494147E+00 1.062390793E+00 1 ATOM 14 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.794633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 10860.6 SECONDS ( 181.0 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 11014.7 SECONDS ( 183.6 MIN) CPU UTILIZATION: STEP = 95.68%, TOTAL = 98.60% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 10860.7 SECONDS ( 181.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 11014.8 SECONDS ( 183.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.60% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740833737 -572.740833737 0.001634688 0.000433533 160663248 1679330 2 1 0 -572.740845287 -0.000011550 0.001237019 0.000215797 130370343 2985885 3 2 0 -572.740842719 0.000002568 0.000613954 0.000393825 127538359 3093835 4 3 0 -572.740846822 -0.000004103 0.000171269 0.000038027 124691367 3213495 5 4 0 -572.740846714 0.000000107 0.000122977 0.000070701 112485798 3702320 6 5 0 -572.740846859 -0.000000145 0.000032907 0.000010740 108665514 3847972 7 6 0 -572.740846862 -0.000000003 0.000023443 0.000010324 100315162 4151471 8 7 0 -572.740846857 0.000000005 0.000008389 0.000001867 95176463 4350188 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 163.7 SECONDS ( 20.5 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.0 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 16.7 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7408468569 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9848944040 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998013934 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 163.89 , TOTAL = 11024.6 SECONDS ( 183.7 MIN) WALL CLOCK TIME: STEP = 164.12 , TOTAL = 11178.9 SECONDS ( 186.3 MIN) CPU UTILIZATION: STEP = 99.86%, TOTAL = 98.62% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.38 , TOTAL = 11035.0 SECONDS ( 183.9 MIN) WALL CLOCK TIME: STEP = 10.49 , TOTAL = 11189.4 SECONDS ( 186.5 MIN) CPU UTILIZATION: STEP = 98.95%, TOTAL = 98.62% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.38 , TOTAL = 11087.4 SECONDS ( 184.8 MIN) WALL CLOCK TIME: STEP = 52.44 , TOTAL = 11241.8 SECONDS ( 187.4 MIN) CPU UTILIZATION: STEP = 99.88%, TOTAL = 98.63% $VIB IVIB= 1 IATOM= 14 ICOORD= 1 E= -572.7408468569 -9.901776121E-03-7.106294056E-02-3.781700288E-02-7.379503224E-02 4.827376725E-02 5.958205445E-02 1.790480433E-03-1.256252611E-03-2.171739986E-03-6.930929515E-02 1.532959921E-02 5.960358707E-02-1.088467904E-02-2.183175476E-02-7.314226938E-03 1.346726536E-02 5.925694550E-02-3.402802564E-02-1.543218545E-01 2.555625036E-02 1.484742311E-01-1.827888013E-02-1.243826986E-03 8.029135064E-03-6.209957661E-02 6.942705974E-04 6.748992212E-03 1.215989902E-01 1.219662636E-02-1.540975989E-02 1.558040152E-01-1.899980460E-02 2.248588571E-02 1.265714360E-01-8.147352702E-03 2.763281041E-02 1.250741287E-01-6.185453319E-02-1.550439348E-02-1.026087898E-01 -3.086947684E-02-7.497382329E-02-4.906963677E-02-1.091401544E-01-2.628052319E-02 -1.403762926E-02 1.758655638E-01-1.205203801E-02 1.860736111E-02 6.568020647E-02 -9.724209882E-02-1.152216167E-02-6.622835237E-02-1.226552481E-01 6.066166861E-04 -5.272165432E-02 5.065212549E-02 1.230901750E-02 4.050287381E-02 6.224005874E-02 6.666400650E+00-1.023976420E+00 1.056419432E+00 1 ATOM 14 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.221167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 11087.5 SECONDS ( 184.8 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 11241.9 SECONDS ( 187.4 MIN) CPU UTILIZATION: STEP = 95.65%, TOTAL = 98.63% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 11087.5 SECONDS ( 184.8 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 11242.0 SECONDS ( 187.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.63% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740062315 -572.740062315 0.001727330 0.000550967 160634964 1680486 2 1 0 -572.740088085 -0.000025770 0.001053452 0.000196688 130718351 2984284 3 2 0 -572.740085664 0.000002421 0.000744596 0.000361056 124357914 3236880 4 3 0 -572.740089495 -0.000003830 0.000200871 0.000049678 121182533 3359169 5 4 0 -572.740089406 0.000000089 0.000112563 0.000069758 116704730 3533118 6 5 0 -572.740089623 -0.000000217 0.000020618 0.000004893 112014938 3715611 7 6 0 -572.740089620 0.000000003 0.000013969 0.000009637 97248532 4276495 8 7 0 -572.740089625 -0.000000005 0.000005240 0.000001009 92621278 4441621 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 162.9 SECONDS ( 20.4 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.0 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 16.3 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7400896249 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9826590552 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998073760 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 163.07 , TOTAL = 11250.6 SECONDS ( 187.5 MIN) WALL CLOCK TIME: STEP = 167.25 , TOTAL = 11409.2 SECONDS ( 190.2 MIN) CPU UTILIZATION: STEP = 97.50%, TOTAL = 98.61% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.38 , TOTAL = 11261.0 SECONDS ( 187.7 MIN) WALL CLOCK TIME: STEP = 10.50 , TOTAL = 11419.7 SECONDS ( 190.3 MIN) CPU UTILIZATION: STEP = 98.82%, TOTAL = 98.61% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.43 , TOTAL = 11313.4 SECONDS ( 188.6 MIN) WALL CLOCK TIME: STEP = 52.47 , TOTAL = 11472.2 SECONDS ( 191.2 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 98.62% $VIB IVIB= 1 IATOM= 14 ICOORD= 2 E= -572.7400896249 -9.914276934E-03-7.101161983E-02-3.793431547E-02-7.329065546E-02 4.834485901E-02 5.919484413E-02 1.760403615E-03-1.280073814E-03-2.137757599E-03-6.907619192E-02 1.524044220E-02 5.940929846E-02-1.089194234E-02-2.183566863E-02-7.305734433E-03 1.344042269E-02 5.925863848E-02-3.408795383E-02-1.543244181E-01 2.557129534E-02 1.484718447E-01-1.827623525E-02-1.238966205E-03 8.017902166E-03-6.208799764E-02 7.090463563E-04 6.719847520E-03 1.227791723E-01 1.182549718E-02-1.507056829E-02 1.559010000E-01-1.881567827E-02 2.272010098E-02 1.268612341E-01-8.452425270E-03 2.783823842E-02 1.265799877E-01-6.296678126E-02-1.461555286E-02-1.049276733E-01 -2.528204059E-02-7.557523993E-02-4.942982156E-02-1.117164757E-01-2.625110218E-02 -1.499078739E-02 1.743744668E-01-1.231762250E-02 1.852461464E-02 6.572218805E-02 -9.729233880E-02-1.151874051E-02-6.622650941E-02-1.226752057E-01 5.975646734E-04 -5.272162254E-02 5.065586097E-02 1.228434078E-02 4.050142807E-02 6.223545423E-02 6.674354923E+00-1.042887947E+00 1.054089233E+00 1 ATOM 14 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.100667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 11313.5 SECONDS ( 188.6 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 11472.3 SECONDS ( 191.2 MIN) CPU UTILIZATION: STEP = 95.06%, TOTAL = 98.62% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 11313.6 SECONDS ( 188.6 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 11472.4 SECONDS ( 191.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.62% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740545384 -572.740545384 0.001864378 0.000296786 160637766 1680454 2 1 0 -572.740558338 -0.000012953 0.000706106 0.000109692 129909738 3023980 3 2 0 -572.740557076 0.000001262 0.000434811 0.000256589 123732773 3261474 4 3 0 -572.740558997 -0.000001921 0.000116214 0.000021105 120697277 3365369 5 4 0 -572.740558967 0.000000030 0.000068119 0.000043008 109672899 3805100 6 5 0 -572.740559016 -0.000000050 0.000028592 0.000008864 105154017 3969794 7 6 0 -572.740559016 0.000000000 0.000014507 0.000007978 99586793 4191702 8 7 0 -572.740559027 -0.000000011 0.000006835 0.000001606 93831077 4402230 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 161.1 SECONDS ( 20.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.0 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 16.5 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7405590274 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9837339238 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998134791 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 161.32 , TOTAL = 11474.9 SECONDS ( 191.2 MIN) WALL CLOCK TIME: STEP = 161.52 , TOTAL = 11633.9 SECONDS ( 193.9 MIN) CPU UTILIZATION: STEP = 99.88%, TOTAL = 98.63% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.35 , TOTAL = 11485.3 SECONDS ( 191.4 MIN) WALL CLOCK TIME: STEP = 10.47 , TOTAL = 11644.4 SECONDS ( 194.1 MIN) CPU UTILIZATION: STEP = 98.89%, TOTAL = 98.63% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.29 , TOTAL = 11537.6 SECONDS ( 192.3 MIN) WALL CLOCK TIME: STEP = 52.35 , TOTAL = 11696.7 SECONDS ( 194.9 MIN) CPU UTILIZATION: STEP = 99.89%, TOTAL = 98.64% $VIB IVIB= 1 IATOM= 14 ICOORD= 3 E= -572.7405590274 -9.984380933E-03-7.104125435E-02-3.793850947E-02-7.323262151E-02 4.837058476E-02 5.916657941E-02 1.781499213E-03-1.279686584E-03-2.150225110E-03-6.872898298E-02 1.525925388E-02 5.915715953E-02-1.090246258E-02-2.182090530E-02-7.281047054E-03 1.336588479E-02 5.925951709E-02-3.414688048E-02-1.543714541E-01 2.555786961E-02 1.485159496E-01-1.828593647E-02-1.246724206E-03 8.010514330E-03-6.208145986E-02 6.953299139E-04 6.726540400E-03 1.226310004E-01 1.240504703E-02-1.569526531E-02 1.557720358E-01-1.899298418E-02 2.273585029E-02 1.265931176E-01-8.190287465E-03 2.786965609E-02 1.259130749E-01-6.219070134E-02-1.583331657E-02-1.047541830E-01 -3.128491922E-02-7.483574688E-02-4.940279963E-02-1.094178880E-01-2.588769246E-02 -1.423977108E-02 1.766773792E-01-1.144212453E-02 1.858218717E-02 6.568874553E-02 -9.722781944E-02-1.156177835E-02-6.622746923E-02-1.226643485E-01 6.065007932E-04 -5.272312789E-02 5.066741019E-02 1.230052985E-02 4.050222080E-02 6.225331605E-02 6.676811265E+00-1.023556611E+00 1.046851023E+00 1 ATOM 15 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.597047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 11537.7 SECONDS ( 192.3 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 11696.8 SECONDS ( 194.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.64% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 11537.8 SECONDS ( 192.3 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 11696.9 SECONDS ( 194.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.64% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740271096 -572.740271096 0.002043360 0.000347685 160667170 1679452 2 1 0 -572.740283910 -0.000012814 0.001756523 0.000239027 127372413 3095864 3 2 0 -572.740281360 0.000002549 0.000950276 0.000342599 125294192 3173724 4 3 0 -572.740285759 -0.000004398 0.000303749 0.000044601 122519366 3289330 5 4 0 -572.740285693 0.000000066 0.000151538 0.000057995 116036916 3548890 6 5 0 -572.740285862 -0.000000169 0.000116169 0.000016127 112603857 3686625 7 6 0 -572.740285839 0.000000022 0.000067028 0.000025672 105542857 3948512 8 7 0 -572.740285872 -0.000000033 0.000013883 0.000002367 122494051 3284005 9 8 0 -572.740285872 0.000000000 0.000008363 0.000003334 112560890 3676366 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 187.4 SECONDS ( 20.8 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.5 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.2 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7402858721 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9852468135 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998087039 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 187.58 , TOTAL = 11725.3 SECONDS ( 195.4 MIN) WALL CLOCK TIME: STEP = 191.76 , TOTAL = 11888.7 SECONDS ( 198.1 MIN) CPU UTILIZATION: STEP = 97.82%, TOTAL = 98.63% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.37 , TOTAL = 11735.7 SECONDS ( 195.6 MIN) WALL CLOCK TIME: STEP = 10.49 , TOTAL = 11899.2 SECONDS ( 198.3 MIN) CPU UTILIZATION: STEP = 98.88%, TOTAL = 98.63% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.33 , TOTAL = 11788.0 SECONDS ( 196.5 MIN) WALL CLOCK TIME: STEP = 52.38 , TOTAL = 11951.5 SECONDS ( 199.2 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.63% $VIB IVIB= 1 IATOM= 15 ICOORD= 1 E= -572.7402858721 -9.912563707E-03-7.103963654E-02-3.791652665E-02-7.346456488E-02 4.830316673E-02 5.934801656E-02 1.768068988E-03-1.269950190E-03-2.154881065E-03-6.911290462E-02 1.540713635E-02 5.946005769E-02-1.088695465E-02-2.181482659E-02-7.297970217E-03 1.347976570E-02 5.925277963E-02-3.410021096E-02-1.543262793E-01 2.555193284E-02 1.484778382E-01-1.828417012E-02-1.248756569E-03 8.025559079E-03-6.209914052E-02 7.160695833E-04 6.729999910E-03 1.198650838E-01 1.546754933E-02-1.614341366E-02 1.558789594E-01-1.872475311E-02 2.261186161E-02 1.267053459E-01-8.385439918E-03 2.781199792E-02 1.262273100E-01-6.234358100E-02-1.507614520E-02-1.051054514E-01 -3.139816511E-02-7.566582908E-02-4.650221314E-02-1.127854248E-01-2.510783001E-02 -1.414319678E-02 1.770304915E-01-1.195468413E-02 1.857922395E-02 6.569954102E-02 -9.726205284E-02-1.157001219E-02-6.620104959E-02-1.226945090E-01 6.047199563E-04 -5.272025292E-02 5.065608647E-02 1.229897369E-02 4.050316940E-02 6.225263540E-02 6.660170490E+00-1.013102819E+00 1.055202220E+00 1 ATOM 15 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.905380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 11788.1 SECONDS ( 196.5 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 11951.6 SECONDS ( 199.2 MIN) CPU UTILIZATION: STEP = 95.70%, TOTAL = 98.63% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 11788.2 SECONDS ( 196.5 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 11951.7 SECONDS ( 199.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.63% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740850686 -572.740850686 0.002206243 0.000383683 160590415 1681668 2 1 0 -572.740865322 -0.000014636 0.001776638 0.000314213 127841093 3079210 3 2 0 -572.740863076 0.000002246 0.000912961 0.000309774 125655496 3173579 4 3 0 -572.740867930 -0.000004854 0.000314006 0.000052703 122790022 3291569 5 4 0 -572.740867797 0.000000133 0.000164633 0.000096320 116328541 3541121 6 5 0 -572.740868066 -0.000000269 0.000098352 0.000018358 112872259 3676570 7 6 0 -572.740868038 0.000000027 0.000061267 0.000024857 109166206 3805499 8 7 0 -572.740868087 -0.000000048 0.000015586 0.000002419 124648780 3198186 9 8 0 -572.740868086 0.000000001 0.000011058 0.000004072 114233994 3612461 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 188.3 SECONDS ( 20.9 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.2 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.4 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7408680858 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9800257183 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998091723 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 188.47 , TOTAL = 11976.7 SECONDS ( 199.6 MIN) WALL CLOCK TIME: STEP = 188.98 , TOTAL = 12140.7 SECONDS ( 202.3 MIN) CPU UTILIZATION: STEP = 99.73%, TOTAL = 98.65% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.31 , TOTAL = 11987.0 SECONDS ( 199.8 MIN) WALL CLOCK TIME: STEP = 10.43 , TOTAL = 12151.1 SECONDS ( 202.5 MIN) CPU UTILIZATION: STEP = 98.87%, TOTAL = 98.65% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.32 , TOTAL = 12039.3 SECONDS ( 200.7 MIN) WALL CLOCK TIME: STEP = 52.38 , TOTAL = 12203.5 SECONDS ( 203.4 MIN) CPU UTILIZATION: STEP = 99.88%, TOTAL = 98.65% $VIB IVIB= 1 IATOM= 15 ICOORD= 2 E= -572.7408680858 -9.919213663E-03-7.102420498E-02-3.788281211E-02-7.349395139E-02 4.838936089E-02 5.936504904E-02 1.767238966E-03-1.266864287E-03-2.155349684E-03-6.885038833E-02 1.522651133E-02 5.922708294E-02-1.089337250E-02-2.182991232E-02-7.304164578E-03 1.339725135E-02 5.924338459E-02-3.411788616E-02-1.543260218E-01 2.555898081E-02 1.484685861E-01-1.827377427E-02-1.246380874E-03 8.016264044E-03-6.208977474E-02 6.923470422E-04 6.720664363E-03 1.257171532E-01 8.032957367E-03-1.353147440E-02 1.561333271E-01-1.881362906E-02 2.276232893E-02 1.267387432E-01-8.414131033E-03 2.781083402E-02 1.260320582E-01-6.215180170E-02-1.510553487E-02-1.050642960E-01 -3.354312330E-02-7.556864019E-02-5.255928463E-02-1.028403337E-01-2.766504814E-02 -1.425751829E-02 1.767537558E-01-1.200839519E-02 1.859955162E-02 6.569532025E-02 -9.725008727E-02-1.155224836E-02-6.624429885E-02-1.226873144E-01 6.038623595E-04 -5.272153673E-02 5.065589545E-02 1.229065810E-02 4.050359871E-02 6.225000206E-02 6.683462502E+00-1.050474898E+00 1.052328492E+00 1 ATOM 15 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.173841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 12039.4 SECONDS ( 200.7 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 12203.6 SECONDS ( 203.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.65% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 12039.5 SECONDS ( 200.7 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 12203.7 SECONDS ( 203.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.65% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740053013 -572.740053013 0.002073893 0.000386612 160634846 1680470 2 1 0 -572.740066053 -0.000013040 0.000719279 0.000086034 126722977 3140270 3 2 0 -572.740065099 0.000000953 0.000518900 0.000197564 121545037 3329620 4 3 0 -572.740066521 -0.000001422 0.000133444 0.000022219 118345947 3453107 5 4 0 -572.740066514 0.000000008 0.000080365 0.000031029 110796223 3757823 6 5 0 -572.740066555 -0.000000042 0.000058564 0.000008118 106765425 3911902 7 6 0 -572.740066541 0.000000015 0.000034817 0.000011415 100985720 4125964 8 7 0 -572.740066549 -0.000000009 0.000006372 0.000001222 117872788 3469664 9 8 0 -572.740066549 0.000000001 0.000004365 0.000001649 108503161 3840328 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 182.0 SECONDS ( 20.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.1 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 18.5 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7400665486 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9839273733 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998088683 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 182.23 , TOTAL = 12221.7 SECONDS ( 203.7 MIN) WALL CLOCK TIME: STEP = 182.52 , TOTAL = 12386.2 SECONDS ( 206.4 MIN) CPU UTILIZATION: STEP = 99.84%, TOTAL = 98.67% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.31 , TOTAL = 12232.0 SECONDS ( 203.9 MIN) WALL CLOCK TIME: STEP = 10.42 , TOTAL = 12396.6 SECONDS ( 206.6 MIN) CPU UTILIZATION: STEP = 98.90%, TOTAL = 98.67% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.29 , TOTAL = 12284.3 SECONDS ( 204.7 MIN) WALL CLOCK TIME: STEP = 52.34 , TOTAL = 12449.0 SECONDS ( 207.5 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 98.68% $VIB IVIB= 1 IATOM= 15 ICOORD= 3 E= -572.7400665486 -9.931621531E-03-7.103536164E-02-3.786637615E-02-7.341728887E-02 4.839993037E-02 5.930664216E-02 1.777938636E-03-1.262559928E-03-2.157014541E-03-6.888597217E-02 1.518912787E-02 5.915124824E-02-1.085956658E-02-2.184627319E-02-7.280517544E-03 1.342066858E-02 5.927309164E-02-3.414047634E-02-1.543460220E-01 2.555625327E-02 1.484898503E-01-1.828483585E-02-1.230791273E-03 8.017355553E-03-6.209129031E-02 6.937760815E-04 6.724243114E-03 1.216561963E-01 1.364872642E-02-1.585772940E-02 1.558666604E-01-1.878999503E-02 2.269935083E-02 1.267146612E-01-8.400232247E-03 2.784315014E-02 1.260996452E-01-6.233051077E-02-1.498911161E-02-1.053583018E-01 -3.125376459E-02-7.518724748E-02-4.816172519E-02-1.108431268E-01-2.568152689E-02 -1.409629124E-02 1.769620162E-01-1.199572327E-02 1.857436376E-02 6.569904274E-02 -9.726653107E-02-1.157452681E-02-6.621742555E-02-1.227153926E-01 6.029305501E-04 -5.272074153E-02 5.065388230E-02 1.229437776E-02 4.050881786E-02 6.225192419E-02 6.671797054E+00-1.022095243E+00 1.044726217E+00 1 ATOM 16 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.549600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 12284.4 SECONDS ( 204.7 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 12449.1 SECONDS ( 207.5 MIN) CPU UTILIZATION: STEP = 95.69%, TOTAL = 98.68% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 12284.5 SECONDS ( 204.7 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 12449.2 SECONDS ( 207.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.68% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739905215 -572.739905215 0.002615874 0.000329114 160675397 1679070 2 1 0 -572.739920730 -0.000015515 0.002082083 0.000300529 127141180 3098382 3 2 0 -572.739918041 0.000002689 0.001112681 0.000281246 125871218 3151890 4 3 0 -572.739923333 -0.000005292 0.000421818 0.000060966 123126680 3266269 5 4 0 -572.739923236 0.000000097 0.000229362 0.000070739 118043115 3470135 6 5 0 -572.739923512 -0.000000276 0.000139932 0.000022430 114848752 3603957 7 6 0 -572.739923479 0.000000033 0.000082082 0.000030667 108875303 3815311 8 7 0 -572.739923532 -0.000000053 0.000015254 0.000002251 124677020 3195159 9 8 0 -572.739923532 0.000000000 0.000009185 0.000003584 114711730 3595977 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 188.8 SECONDS ( 21.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.1 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 19.4 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7399235316 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9860717881 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998085779 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 189.07 , TOTAL = 12473.6 SECONDS ( 207.9 MIN) WALL CLOCK TIME: STEP = 189.59 , TOTAL = 12638.7 SECONDS ( 210.6 MIN) CPU UTILIZATION: STEP = 99.73%, TOTAL = 98.69% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.31 , TOTAL = 12483.9 SECONDS ( 208.1 MIN) WALL CLOCK TIME: STEP = 10.42 , TOTAL = 12649.2 SECONDS ( 210.8 MIN) CPU UTILIZATION: STEP = 98.93%, TOTAL = 98.69% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.40 , TOTAL = 12536.3 SECONDS ( 208.9 MIN) WALL CLOCK TIME: STEP = 52.48 , TOTAL = 12701.7 SECONDS ( 211.7 MIN) CPU UTILIZATION: STEP = 99.84%, TOTAL = 98.70% $VIB IVIB= 1 IATOM= 16 ICOORD= 1 E= -572.7399235316 -9.893607919E-03-7.107243411E-02-3.792107745E-02-7.350582833E-02 4.829619782E-02 5.934755896E-02 1.766815336E-03-1.276583392E-03-2.145476790E-03-6.897647351E-02 1.527235495E-02 5.933078253E-02-1.089523295E-02-2.182250813E-02-7.295965938E-03 1.344947076E-02 5.925001174E-02-3.411751578E-02-1.543363584E-01 2.556241664E-02 1.484922019E-01-1.828433233E-02-1.246485789E-03 8.021425508E-03-6.209505654E-02 6.847244273E-04 6.728378239E-03 1.230852142E-01 1.245032804E-02-1.480705361E-02 1.559134215E-01-1.883675560E-02 2.266038995E-02 1.265767250E-01-8.412974485E-03 2.775017267E-02 1.212351995E-01-6.497151747E-02-1.693989735E-02-1.053418814E-01 -3.222601873E-02-7.576992764E-02-4.939516552E-02-1.096253483E-01-2.631475036E-02 -9.183145007E-03 1.807473467E-01-9.948217892E-03 1.855682124E-02 6.567408862E-02 -9.727292756E-02-1.157948694E-02-6.622746725E-02-1.226986790E-01 6.062912291E-04 -5.272251574E-02 5.065799033E-02 1.229661010E-02 4.050314016E-02 6.224258929E-02 6.655268738E+00-1.037606746E+00 1.053997621E+00 1 ATOM 16 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.189262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 12536.4 SECONDS ( 208.9 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 12701.8 SECONDS ( 211.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.70% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.06 , TOTAL = 12536.5 SECONDS ( 208.9 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 12701.8 SECONDS ( 211.7 MIN) CPU UTILIZATION: STEP = 87.53%, TOTAL = 98.70% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.737997067 -572.737997067 0.003055763 0.000334403 160677028 1679440 2 1 0 -572.738010640 -0.000013573 0.001094377 0.000223178 128382723 3055700 3 2 0 -572.738008582 0.000002058 0.000791600 0.000306059 124587692 3219067 4 3 0 -572.738012236 -0.000003654 0.000245317 0.000040621 120955176 3370444 5 4 0 -572.738012151 0.000000085 0.000145214 0.000065616 112177422 3712372 6 5 0 -572.738012297 -0.000000146 0.000065191 0.000011856 109223774 3820862 7 6 0 -572.738012290 0.000000007 0.000043210 0.000016339 106280473 3922948 8 7 0 -572.738012309 -0.000000019 0.000008113 0.000001655 121729022 3319167 9 8 0 -572.738012309 0.000000000 0.000007540 0.000002354 110800278 3750393 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 185.4 SECONDS ( 20.6 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.1 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 18.8 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7380123090 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9851241655 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998089885 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 185.57 , TOTAL = 12722.0 SECONDS ( 212.0 MIN) WALL CLOCK TIME: STEP = 185.79 , TOTAL = 12887.6 SECONDS ( 214.8 MIN) CPU UTILIZATION: STEP = 99.88%, TOTAL = 98.72% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.31 , TOTAL = 12732.3 SECONDS ( 212.2 MIN) WALL CLOCK TIME: STEP = 10.42 , TOTAL = 12898.1 SECONDS ( 215.0 MIN) CPU UTILIZATION: STEP = 98.94%, TOTAL = 98.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.36 , TOTAL = 12784.7 SECONDS ( 213.1 MIN) WALL CLOCK TIME: STEP = 52.42 , TOTAL = 12950.5 SECONDS ( 215.8 MIN) CPU UTILIZATION: STEP = 99.88%, TOTAL = 98.72% $VIB IVIB= 1 IATOM= 16 ICOORD= 2 E= -572.7380123090 -9.873962050E-03-7.103604667E-02-3.792654020E-02-7.340442208E-02 4.837122438E-02 5.932268739E-02 1.756133883E-03-1.269205304E-03-2.127780240E-03-6.891179942E-02 1.525261676E-02 5.927777072E-02-1.088983269E-02-2.182514402E-02-7.290424406E-03 1.347012735E-02 5.925780208E-02-3.410612861E-02-1.543045187E-01 2.555627238E-02 1.484814570E-01-1.827881352E-02-1.245633150E-03 8.015576458E-03-6.207301689E-02 7.057661449E-04 6.723225718E-03 1.229098164E-01 1.235562077E-02-1.474723321E-02 1.558948510E-01-1.893128976E-02 2.262667096E-02 1.265794843E-01-8.251334392E-03 2.774796547E-02 1.234367785E-01-6.447226750E-02-1.603075130E-02-1.065082175E-01 -3.395383749E-02-7.591169040E-02-4.928173799E-02-1.096866637E-01-2.632135050E-02 -1.034920837E-02 1.818954558E-01-1.061379089E-02 1.854029176E-02 6.569859773E-02 -9.728011181E-02-1.159614209E-02-6.621013110E-02-1.227158905E-01 6.045026177E-04 -5.272023438E-02 5.064204251E-02 1.227968549E-02 4.050843138E-02 6.223429586E-02 6.665074820E+00-1.045125695E+00 1.053988023E+00 1 ATOM 16 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.089948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 12784.8 SECONDS ( 213.1 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 12950.6 SECONDS ( 215.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.72% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.06 , TOTAL = 12784.9 SECONDS ( 213.1 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 12950.7 SECONDS ( 215.8 MIN) CPU UTILIZATION: STEP = 87.77%, TOTAL = 98.72% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739908542 -572.739908542 0.001881671 0.000273263 160639121 1680385 2 1 0 -572.739922227 -0.000013686 0.000827956 0.000117332 126490128 3155727 3 2 0 -572.739921172 0.000001055 0.000565423 0.000189577 121773750 3321895 4 3 0 -572.739922782 -0.000001610 0.000156694 0.000026035 118385237 3455074 5 4 0 -572.739922765 0.000000017 0.000085423 0.000033737 111000600 3750280 6 5 0 -572.739922818 -0.000000053 0.000054827 0.000010297 107286003 3893728 7 6 0 -572.739922811 0.000000008 0.000034388 0.000013769 103048847 4045802 8 7 0 -572.739922822 -0.000000012 0.000009497 0.000001420 119265065 3414284 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 164.2 SECONDS ( 20.5 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.8 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 20.1 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7399228222 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9841660627 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998090258 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 164.37 , TOTAL = 12949.3 SECONDS ( 215.8 MIN) WALL CLOCK TIME: STEP = 165.44 , TOTAL = 13116.1 SECONDS ( 218.6 MIN) CPU UTILIZATION: STEP = 99.35%, TOTAL = 98.73% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.31 , TOTAL = 12959.6 SECONDS ( 216.0 MIN) WALL CLOCK TIME: STEP = 10.42 , TOTAL = 13126.5 SECONDS ( 218.8 MIN) CPU UTILIZATION: STEP = 98.90%, TOTAL = 98.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.33 , TOTAL = 13011.9 SECONDS ( 216.9 MIN) WALL CLOCK TIME: STEP = 52.40 , TOTAL = 13178.9 SECONDS ( 219.6 MIN) CPU UTILIZATION: STEP = 99.87%, TOTAL = 98.73% $VIB IVIB= 1 IATOM= 16 ICOORD= 3 E= -572.7399228222 -9.943035474E-03-7.106390071E-02-3.791946861E-02-7.339196497E-02 4.842489234E-02 5.922770064E-02 1.785810860E-03-1.255185668E-03-2.133483541E-03-6.895338591E-02 1.523588318E-02 5.931208926E-02-1.089213306E-02-2.182809058E-02-7.295997717E-03 1.344786899E-02 5.924938194E-02-3.408631833E-02-1.543505459E-01 2.555909246E-02 1.484949539E-01-1.829030058E-02-1.259376742E-03 8.013902943E-03-6.208378295E-02 7.009447615E-04 6.719527199E-03 1.229104174E-01 1.242604144E-02-1.471296261E-02 1.559303813E-01-1.881906988E-02 2.267428185E-02 1.266745289E-01-8.397373612E-03 2.785941221E-02 1.242600838E-01-6.332604963E-02-1.637925489E-02-1.054936699E-01 -3.167900385E-02-7.510786774E-02-4.935494003E-02-1.095196402E-01-2.636060170E-02 -1.212884306E-02 1.782966432E-01-1.123201085E-02 1.856360832E-02 6.569228341E-02 -9.727276148E-02-1.157941714E-02-6.622116008E-02-1.226968035E-01 5.972601297E-04 -5.272037970E-02 5.065546228E-02 1.229205917E-02 4.050406797E-02 6.224020076E-02 6.669038284E+00-1.028402676E+00 1.045365304E+00 1 ATOM 17 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.358725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.10 , TOTAL = 13012.0 SECONDS ( 216.9 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 13179.0 SECONDS ( 219.7 MIN) CPU UTILIZATION: STEP = 86.71%, TOTAL = 98.73% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 13012.1 SECONDS ( 216.9 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 13179.1 SECONDS ( 219.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.73% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739599338 -572.739599338 0.001527551 0.000180315 160634000 1680570 2 1 0 -572.739603238 -0.000003900 0.001487202 0.000100731 124611282 3166750 3 2 0 -572.739603834 -0.000000597 0.000811583 0.000107251 122795018 3252611 4 3 0 -572.739604422 -0.000000588 0.000326792 0.000067204 120504237 3348778 5 4 0 -572.739604475 -0.000000053 0.000316958 0.000058466 115598614 3540883 6 5 0 -572.739604651 -0.000000176 0.000054910 0.000014364 112391058 3664662 7 6 0 -572.739604642 0.000000009 0.000064079 0.000015162 105907525 3926818 8 7 0 -572.739604666 -0.000000024 0.000017193 0.000002400 121531184 3313379 9 8 0 -572.739604665 0.000000001 0.000010974 0.000005204 114673927 3610686 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 188.1 SECONDS ( 20.9 SEC/ITER) OF THE ABOVE TIME, DFT PART= 49.9 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 28.1, LAST ITERATION= 19.5 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7396046647 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9818500829 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998075989 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 188.30 , TOTAL = 13200.4 SECONDS ( 220.0 MIN) WALL CLOCK TIME: STEP = 189.10 , TOTAL = 13368.2 SECONDS ( 222.8 MIN) CPU UTILIZATION: STEP = 99.58%, TOTAL = 98.74% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.36 , TOTAL = 13210.7 SECONDS ( 220.2 MIN) WALL CLOCK TIME: STEP = 10.47 , TOTAL = 13378.7 SECONDS ( 223.0 MIN) CPU UTILIZATION: STEP = 98.92%, TOTAL = 98.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.47 , TOTAL = 13263.2 SECONDS ( 221.1 MIN) WALL CLOCK TIME: STEP = 52.51 , TOTAL = 13431.2 SECONDS ( 223.9 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 98.75% $VIB IVIB= 1 IATOM= 17 ICOORD= 1 E= -572.7396046647 -9.887945351E-03-7.099107859E-02-3.787117758E-02-7.341874672E-02 4.836516016E-02 5.932566021E-02 1.771347980E-03-1.263263785E-03-2.150553097E-03-6.894945728E-02 1.524648648E-02 5.930684945E-02-1.088970144E-02-2.182457581E-02-7.290503470E-03 1.344384199E-02 5.920287602E-02-3.407779093E-02-1.544812092E-01 2.524989094E-02 1.486815797E-01-1.828479580E-02-1.255277005E-03 8.021510643E-03-6.217381251E-02 4.862712287E-04 6.711422144E-03 1.228502418E-01 1.240885158E-02-1.482141547E-02 1.558775667E-01-1.882167320E-02 2.270448656E-02 1.237741705E-01-5.981666487E-03 2.612051538E-02 1.261280753E-01-6.218541185E-02-1.504520416E-02-1.053857473E-01 -3.139333396E-02-7.562688145E-02-4.935878025E-02-1.094659721E-01-2.633240084E-02 -1.413371764E-02 1.769219454E-01-1.197943741E-02 2.183087737E-02 6.367025690E-02 -9.598132048E-02-1.160883837E-02-6.620197032E-02-1.227095867E-01 5.942805787E-04 -5.272032441E-02 5.065226784E-02 1.230234966E-02 4.055280888E-02 6.236197969E-02 6.675115472E+00-1.021875644E+00 1.051980040E+00 1 ATOM 17 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.687334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 13263.3 SECONDS ( 221.1 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 13431.3 SECONDS ( 223.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.75% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.06 , TOTAL = 13263.4 SECONDS ( 221.1 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 13431.4 SECONDS ( 223.9 MIN) CPU UTILIZATION: STEP = 87.66%, TOTAL = 98.75% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739135963 -572.739135963 0.001096104 0.000149461 160637469 1680254 2 1 0 -572.739139245 -0.000003282 0.000828563 0.000082904 123347897 3207103 3 2 0 -572.739139286 -0.000000041 0.000549673 0.000090547 121407215 3309082 4 3 0 -572.739139810 -0.000000524 0.000165747 0.000040441 117897726 3449988 5 4 0 -572.739139746 0.000000064 0.000102206 0.000056216 112635817 3669941 6 5 0 -572.739139876 -0.000000130 0.000039735 0.000008637 108635782 3821044 7 6 0 -572.739139865 0.000000012 0.000030178 0.000009545 102262936 4067421 8 7 0 -572.739139875 -0.000000010 0.000010524 0.000001501 118123284 3454118 9 8 0 -572.739139875 0.000000000 0.000007040 0.000002438 109653867 3790800 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 184.5 SECONDS ( 20.5 SEC/ITER) OF THE ABOVE TIME, DFT PART= 50.0 SECONDS ( 5.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 18.9 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7391398745 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9839475922 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998069192 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 184.71 , TOTAL = 13448.1 SECONDS ( 224.1 MIN) WALL CLOCK TIME: STEP = 185.08 , TOTAL = 13616.4 SECONDS ( 226.9 MIN) CPU UTILIZATION: STEP = 99.80%, TOTAL = 98.76% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.37 , TOTAL = 13458.5 SECONDS ( 224.3 MIN) WALL CLOCK TIME: STEP = 10.47 , TOTAL = 13626.9 SECONDS ( 227.1 MIN) CPU UTILIZATION: STEP = 99.02%, TOTAL = 98.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.44 , TOTAL = 13510.9 SECONDS ( 225.2 MIN) WALL CLOCK TIME: STEP = 52.52 , TOTAL = 13679.4 SECONDS ( 228.0 MIN) CPU UTILIZATION: STEP = 99.84%, TOTAL = 98.77% $VIB IVIB= 1 IATOM= 17 ICOORD= 2 E= -572.7391398745 -9.872637447E-03-7.099349858E-02-3.795659733E-02-7.342641387E-02 4.835369448E-02 5.930269475E-02 1.768614876E-03-1.265292086E-03-2.152319162E-03-6.894677247E-02 1.526982727E-02 5.929972534E-02-1.089738281E-02-2.182571868E-02-7.291358599E-03 1.343176220E-02 5.920465822E-02-3.410342977E-02-1.544801988E-01 2.541701058E-02 1.486695106E-01-1.827319805E-02-1.256636016E-03 8.010937940E-03-6.226278555E-02 5.475333828E-04 6.701105840E-03 1.228538768E-01 1.234378761E-02-1.481298345E-02 1.560133073E-01-1.892634548E-02 2.281025995E-02 1.290294412E-01-1.001420956E-02 2.894444797E-02 1.261018654E-01-6.225442317E-02-1.510986992E-02-1.054208308E-01 -3.130020325E-02-7.563878476E-02-4.936637011E-02-1.094796439E-01-2.633057003E-02 -1.413142797E-02 1.769547184E-01-1.196876825E-02 1.649922629E-02 6.767705096E-02 -9.839481654E-02-1.158332995E-02-6.620747538E-02-1.227030525E-01 5.944117856E-04 -5.272297897E-02 5.065163889E-02 1.236884199E-02 4.047814417E-02 6.207222897E-02 6.674332784E+00-1.023301324E+00 1.054141801E+00 1 ATOM 17 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.429108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 13511.0 SECONDS ( 225.2 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 13679.6 SECONDS ( 228.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.77% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 13511.1 SECONDS ( 225.2 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 13679.6 SECONDS ( 228.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.77% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740770052 -572.740770052 0.001060309 0.000150699 160633456 1680627 2 1 0 -572.740774007 -0.000003955 0.000459601 0.000065316 124670333 3155532 3 2 0 -572.740773823 0.000000184 0.000306059 0.000085192 120237781 3365640 4 3 0 -572.740774266 -0.000000443 0.000101558 0.000022838 116733104 3494301 5 4 0 -572.740774230 0.000000036 0.000070053 0.000039593 110321084 3768249 6 5 0 -572.740774289 -0.000000059 0.000025266 0.000005107 105518587 3945319 7 6 0 -572.740774297 -0.000000008 0.000019164 0.000007764 98534477 4218793 8 7 0 -572.740774285 0.000000012 0.000006657 0.000001576 92426136 4463996 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 159.3 SECONDS ( 19.9 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.0 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 16.3 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7407742851 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9823023289 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998090085 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 159.48 , TOTAL = 13670.6 SECONDS ( 227.8 MIN) WALL CLOCK TIME: STEP = 164.51 , TOTAL = 13844.1 SECONDS ( 230.7 MIN) CPU UTILIZATION: STEP = 96.94%, TOTAL = 98.75% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.38 , TOTAL = 13680.9 SECONDS ( 228.0 MIN) WALL CLOCK TIME: STEP = 10.48 , TOTAL = 13854.6 SECONDS ( 230.9 MIN) CPU UTILIZATION: STEP = 99.01%, TOTAL = 98.75% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.41 , TOTAL = 13733.4 SECONDS ( 228.9 MIN) WALL CLOCK TIME: STEP = 52.47 , TOTAL = 13907.1 SECONDS ( 231.8 MIN) CPU UTILIZATION: STEP = 99.88%, TOTAL = 98.75% $VIB IVIB= 1 IATOM= 17 ICOORD= 3 E= -572.7407742851 -9.827525916E-03-7.096343586E-02-3.845437205E-02-7.341277498E-02 4.834812014E-02 5.927307467E-02 1.767935478E-03-1.271814862E-03-2.144893464E-03-6.891156419E-02 1.527918710E-02 5.933582686E-02-1.090161634E-02-2.182951111E-02-7.284399561E-03 1.346537110E-02 5.924453053E-02-3.416903648E-02-1.541600232E-01 2.569156168E-02 1.483889720E-01-1.828166470E-02-1.243565310E-03 8.011079385E-03-6.213043693E-02 6.433373503E-04 6.777987337E-03 1.228663065E-01 1.236868549E-02-1.481256756E-02 1.559357826E-01-1.894383652E-02 2.268276457E-02 1.250035213E-01-7.210962801E-03 2.755042375E-02 1.262003661E-01-6.229282703E-02-1.507923309E-02-1.053858552E-01 -3.135755708E-02-7.559678869E-02-4.936351387E-02-1.094704270E-01-2.633080669E-02 -1.412130799E-02 1.769407512E-01-1.197628417E-02 1.987954610E-02 6.457393898E-02 -9.624048612E-02-1.158875338E-02-6.621098118E-02-1.226898874E-01 5.975236893E-04 -5.272170248E-02 5.064868761E-02 1.236868385E-02 4.042650878E-02 6.210993909E-02 6.672556413E+00-1.024357913E+00 1.059355613E+00 1 ATOM 18 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.950562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 13733.5 SECONDS ( 228.9 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 13907.2 SECONDS ( 231.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.75% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 13733.5 SECONDS ( 228.9 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 13907.3 SECONDS ( 231.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.75% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739893265 -572.739893265 0.001813829 0.000181323 160633426 1680649 2 1 0 -572.739897496 -0.000004232 0.001619850 0.000157069 125431615 3139943 3 2 0 -572.739898544 -0.000001048 0.000886008 0.000106171 123674602 3215634 4 3 0 -572.739899155 -0.000000611 0.000294523 0.000080308 121305449 3319166 5 4 0 -572.739899273 -0.000000118 0.000323268 0.000054342 115853596 3531754 6 5 0 -572.739899442 -0.000000169 0.000064308 0.000017150 112967196 3646651 7 6 0 -572.739899435 0.000000007 0.000080025 0.000015063 107135341 3885164 8 7 0 -572.739899465 -0.000000030 0.000026292 0.000004629 122912273 3258875 9 8 0 -572.739899463 0.000000002 0.000017307 0.000007255 117252861 3496775 10 9 0 -572.739899467 -0.000000004 0.000004136 0.000000712 113165262 3643742 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 207.6 SECONDS ( 20.8 SEC/ITER) OF THE ABOVE TIME, DFT PART= 54.8 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.3 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7398994668 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9816203469 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998101079 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 207.80 , TOTAL = 13941.3 SECONDS ( 232.4 MIN) WALL CLOCK TIME: STEP = 208.06 , TOTAL = 14115.3 SECONDS ( 235.3 MIN) CPU UTILIZATION: STEP = 99.87%, TOTAL = 98.77% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.36 , TOTAL = 13951.7 SECONDS ( 232.5 MIN) WALL CLOCK TIME: STEP = 10.48 , TOTAL = 14125.8 SECONDS ( 235.4 MIN) CPU UTILIZATION: STEP = 98.85%, TOTAL = 98.77% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.30 , TOTAL = 14004.0 SECONDS ( 233.4 MIN) WALL CLOCK TIME: STEP = 52.35 , TOTAL = 14178.2 SECONDS ( 236.3 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.77% $VIB IVIB= 1 IATOM= 18 ICOORD= 1 E= -572.7398994668 -9.914430950E-03-7.101384377E-02-3.785387312E-02-7.344016071E-02 4.837439309E-02 5.931527822E-02 1.776984129E-03-1.266499529E-03-2.156754038E-03-6.893892315E-02 1.524262869E-02 5.930805719E-02-1.089434289E-02-2.182400392E-02-7.290075046E-03 1.346991269E-02 5.918871373E-02-3.410139823E-02-1.543590363E-01 2.581662924E-02 1.486595692E-01-1.827932707E-02-1.237931298E-03 8.019084394E-03-6.207834919E-02 8.647950825E-04 6.720919221E-03 1.228659829E-01 1.232233723E-02-1.478705316E-02 1.515076698E-01-2.045381240E-02 2.028931675E-02 1.266505058E-01-8.417037795E-03 2.780403520E-02 1.261002805E-01-6.231446717E-02-1.505697243E-02-1.053590245E-01 -3.127621157E-02-7.561998850E-02-4.936099838E-02-1.094599842E-01-2.633288570E-02 -1.411684554E-02 1.769331069E-01-1.196860963E-02 1.853414136E-02 6.569102592E-02 -9.727674346E-02-6.993821862E-03-6.487025961E-02-1.207470353E-01 5.407575402E-04 -5.280346682E-02 5.083447527E-02 1.228902582E-02 4.050388814E-02 6.224065320E-02 6.676111915E+00-1.026705532E+00 1.050510711E+00 1 ATOM 18 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.669423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 14004.1 SECONDS ( 233.4 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 14178.3 SECONDS ( 236.3 MIN) CPU UTILIZATION: STEP = 95.72%, TOTAL = 98.77% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 14004.2 SECONDS ( 233.4 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 14178.4 SECONDS ( 236.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.77% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740461695 -572.740461695 0.000891476 0.000161359 160634313 1680535 2 1 0 -572.740465366 -0.000003671 0.000381985 0.000059008 123932469 3184424 3 2 0 -572.740465219 0.000000147 0.000296606 0.000086001 119828784 3368509 4 3 0 -572.740465625 -0.000000407 0.000088951 0.000019272 115749628 3526827 5 4 0 -572.740465597 0.000000028 0.000061828 0.000037641 108974205 3823061 6 5 0 -572.740465637 -0.000000040 0.000018507 0.000005730 104149649 4004354 7 6 0 -572.740465648 -0.000000011 0.000013615 0.000005798 98132080 4227600 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 142.3 SECONDS ( 20.3 SEC/ITER) OF THE ABOVE TIME, DFT PART= 38.6 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 17.1 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7404656479 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9825058691 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998101228 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 142.45 , TOTAL = 14146.6 SECONDS ( 235.8 MIN) WALL CLOCK TIME: STEP = 146.47 , TOTAL = 14324.8 SECONDS ( 238.7 MIN) CPU UTILIZATION: STEP = 97.26%, TOTAL = 98.76% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.36 , TOTAL = 14157.0 SECONDS ( 235.9 MIN) WALL CLOCK TIME: STEP = 10.38 , TOTAL = 14335.2 SECONDS ( 238.9 MIN) CPU UTILIZATION: STEP = 99.79%, TOTAL = 98.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.40 , TOTAL = 14209.4 SECONDS ( 236.8 MIN) WALL CLOCK TIME: STEP = 52.45 , TOTAL = 14387.6 SECONDS ( 239.8 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.76% $VIB IVIB= 1 IATOM= 18 ICOORD= 2 E= -572.7404656479 -9.901142316E-03-7.108759306E-02-3.791566431E-02-7.344144988E-02 4.835747651E-02 5.932300121E-02 1.767631873E-03-1.271295640E-03-2.154242299E-03-6.895415261E-02 1.526415489E-02 5.933121457E-02-1.089715245E-02-2.182621907E-02-7.294016786E-03 1.338088913E-02 5.932570117E-02-3.400091943E-02-1.541679616E-01 2.534569747E-02 1.482040805E-01-1.828416016E-02-1.256912336E-03 8.025996476E-03-6.196348656E-02 4.563777865E-04 6.723810823E-03 1.228455192E-01 1.245345043E-02-1.476419924E-02 1.545183760E-01-1.906153949E-02 2.198606219E-02 1.266186150E-01-8.417952266E-03 2.763272631E-02 1.261504443E-01-6.231924346E-02-1.504459776E-02-1.054194880E-01 -3.133008836E-02-7.564442352E-02-4.933336372E-02-1.095252826E-01-2.631947452E-02 -1.411034526E-02 1.769768493E-01-1.196316642E-02 1.859509422E-02 6.570979472E-02 -9.725377551E-02-1.019378097E-02-6.555417626E-02-1.219160635E-01 4.883258682E-04 -5.273889067E-02 5.079992528E-02 1.230158784E-02 4.049969090E-02 6.224372586E-02 6.677080367E+00-1.022027088E+00 1.053216573E+00 1 ATOM 18 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.593732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 14209.5 SECONDS ( 236.8 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 14387.8 SECONDS ( 239.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.76% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 14209.6 SECONDS ( 236.8 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 14387.8 SECONDS ( 239.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.76% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.741022824 -572.741022824 0.001398338 0.000181176 160632919 1680674 2 1 0 -572.741027312 -0.000004488 0.000498432 0.000083069 125766788 3116006 3 2 0 -572.741027099 0.000000212 0.000344667 0.000102343 121493453 3316488 4 3 0 -572.741027672 -0.000000573 0.000089643 0.000021320 117912541 3449483 5 4 0 -572.741027631 0.000000041 0.000062914 0.000034250 110903505 3746733 6 5 0 -572.741027703 -0.000000071 0.000023157 0.000004565 106004629 3930175 7 6 0 -572.741027715 -0.000000012 0.000014329 0.000007312 97441068 4259266 8 7 0 -572.741027702 0.000000013 0.000007097 0.000001968 91132679 4507993 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 159.8 SECONDS ( 20.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.0 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 16.1 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7410277019 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9822258273 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998090894 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 159.94 , TOTAL = 14369.5 SECONDS ( 239.5 MIN) WALL CLOCK TIME: STEP = 160.17 , TOTAL = 14548.0 SECONDS ( 242.5 MIN) CPU UTILIZATION: STEP = 99.86%, TOTAL = 98.77% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.36 , TOTAL = 14379.9 SECONDS ( 239.7 MIN) WALL CLOCK TIME: STEP = 10.47 , TOTAL = 14558.5 SECONDS ( 242.6 MIN) CPU UTILIZATION: STEP = 98.93%, TOTAL = 98.77% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.30 , TOTAL = 14432.2 SECONDS ( 240.5 MIN) WALL CLOCK TIME: STEP = 52.35 , TOTAL = 14610.8 SECONDS ( 243.5 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 98.78% $VIB IVIB= 1 IATOM= 18 ICOORD= 3 E= -572.7410277019 -9.901289587E-03-7.103550304E-02-3.795851186E-02-7.340928040E-02 4.832578744E-02 5.932537538E-02 1.771546126E-03-1.260201480E-03-2.149540535E-03-6.892834685E-02 1.526634978E-02 5.926769277E-02-1.089439695E-02-2.181608496E-02-7.286846704E-03 1.355712057E-02 5.924358836E-02-3.473214880E-02-1.541505538E-01 2.531453915E-02 1.483448378E-01-1.828400168E-02-1.242805762E-03 8.010813398E-03-6.210806069E-02 7.450616781E-04 6.770151045E-03 1.229936087E-01 1.236728252E-02-1.479439905E-02 1.533869147E-01-1.960426476E-02 2.227597041E-02 1.267501505E-01-8.277752102E-03 2.783477889E-02 1.261072807E-01-6.228427795E-02-1.505730637E-02-1.053652307E-01 -3.130793384E-02-7.559971112E-02-4.936657570E-02-1.094726050E-01-2.634780192E-02 -1.411146233E-02 1.769402846E-01-1.196747200E-02 1.856506656E-02 6.568889487E-02 -9.725711305E-02-9.592024449E-03-6.544176070E-02-1.214912648E-01 6.851286751E-04 -5.265648148E-02 5.057124708E-02 1.229440660E-02 4.050788267E-02 6.224124937E-02 6.671846574E+00-1.024311107E+00 1.059761303E+00 1 ATOM 19 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.382053 3.060942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 14432.3 SECONDS ( 240.5 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 14610.9 SECONDS ( 243.5 MIN) CPU UTILIZATION: STEP = 95.72%, TOTAL = 98.78% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.08 , TOTAL = 14432.4 SECONDS ( 240.5 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 14611.0 SECONDS ( 243.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.78% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739789827 -572.739789827 0.000912270 0.000167605 160632013 1680748 2 1 0 -572.739792275 -0.000002448 0.000723986 0.000089231 121752254 3268536 3 2 0 -572.739792469 -0.000000193 0.000410552 0.000070314 119664157 3377111 4 3 0 -572.739792892 -0.000000423 0.000167444 0.000037665 117024568 3483141 5 4 0 -572.739792860 0.000000032 0.000095173 0.000043218 110451561 3745555 6 5 0 -572.739792947 -0.000000088 0.000028105 0.000005332 106553913 3902531 7 6 0 -572.739792940 0.000000008 0.000019127 0.000007553 99982649 4167794 8 7 0 -572.739792944 -0.000000004 0.000010023 0.000001514 115413437 3565086 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 162.5 SECONDS ( 20.3 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.0 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 19.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7397929436 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9819880906 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998088723 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 162.67 , TOTAL = 14595.0 SECONDS ( 243.3 MIN) WALL CLOCK TIME: STEP = 166.98 , TOTAL = 14778.0 SECONDS ( 246.3 MIN) CPU UTILIZATION: STEP = 97.42%, TOTAL = 98.76% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.36 , TOTAL = 14605.4 SECONDS ( 243.4 MIN) WALL CLOCK TIME: STEP = 10.48 , TOTAL = 14788.5 SECONDS ( 246.5 MIN) CPU UTILIZATION: STEP = 98.84%, TOTAL = 98.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.32 , TOTAL = 14657.7 SECONDS ( 244.3 MIN) WALL CLOCK TIME: STEP = 52.37 , TOTAL = 14840.8 SECONDS ( 247.3 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.77% $VIB IVIB= 1 IATOM= 19 ICOORD= 1 E= -572.7397929436 -9.907044919E-03-7.099457250E-02-3.789826158E-02-7.344492605E-02 4.837296760E-02 5.929485904E-02 1.782141449E-03-1.266949888E-03-2.160876868E-03-6.897600963E-02 1.525355388E-02 5.938214034E-02-1.089665336E-02-2.182602621E-02-7.291177106E-03 1.202807949E-02 5.817795967E-02-3.522332016E-02-1.542322312E-01 2.564103370E-02 1.485043232E-01-1.827232542E-02-1.242691843E-03 8.023735229E-03-6.208113017E-02 6.864796429E-04 6.715329971E-03 1.228825571E-01 1.236710811E-02-1.481559116E-02 1.557892966E-01-1.907226254E-02 2.271905100E-02 1.267140330E-01-8.359694293E-03 2.785732589E-02 1.261066128E-01-6.228944469E-02-1.504525704E-02-1.054038917E-01 -3.133252704E-02-7.562814929E-02-4.936765402E-02-1.094773333E-01-2.632939506E-02 -1.410614283E-02 1.769613216E-01-1.196886851E-02 1.856827984E-02 6.569062870E-02 -9.726630746E-02-1.163554139E-02-6.633230989E-02-1.226122748E-01 2.154517034E-03 -5.146568769E-02 5.150022755E-02 1.229803351E-02 4.050844703E-02 6.224248680E-02 6.677787045E+00-1.025331395E+00 1.052820863E+00 1 ATOM 19 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.070942 0.689862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 14657.8 SECONDS ( 244.3 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 14841.0 SECONDS ( 247.3 MIN) CPU UTILIZATION: STEP = 95.69%, TOTAL = 98.77% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 14657.9 SECONDS ( 244.3 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 14841.0 SECONDS ( 247.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.77% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.740323435 -572.740323435 0.000872705 0.000144840 160633454 1680663 2 1 0 -572.740325888 -0.000002454 0.000498585 0.000067502 120252141 3318366 3 2 0 -572.740325865 0.000000023 0.000317048 0.000062680 118374411 3432518 4 3 0 -572.740326191 -0.000000327 0.000111695 0.000021890 114772601 3574660 5 4 0 -572.740326166 0.000000025 0.000077238 0.000033598 108022016 3852161 6 5 0 -572.740326214 -0.000000047 0.000012352 0.000003348 102835998 4049497 7 6 0 -572.740326218 -0.000000004 0.000008465 0.000004221 94818782 4369565 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 140.6 SECONDS ( 20.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 38.6 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 16.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7403262180 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9822113030 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998080231 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 140.76 , TOTAL = 14798.7 SECONDS ( 246.6 MIN) WALL CLOCK TIME: STEP = 140.95 , TOTAL = 14982.0 SECONDS ( 249.7 MIN) CPU UTILIZATION: STEP = 99.86%, TOTAL = 98.78% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.37 , TOTAL = 14809.0 SECONDS ( 246.8 MIN) WALL CLOCK TIME: STEP = 10.49 , TOTAL = 14992.5 SECONDS ( 249.9 MIN) CPU UTILIZATION: STEP = 98.89%, TOTAL = 98.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.33 , TOTAL = 14861.4 SECONDS ( 247.7 MIN) WALL CLOCK TIME: STEP = 52.39 , TOTAL = 15044.9 SECONDS ( 250.7 MIN) CPU UTILIZATION: STEP = 99.88%, TOTAL = 98.78% $VIB IVIB= 1 IATOM= 19 ICOORD= 2 E= -572.7403262180 -9.922148626E-03-7.108126247E-02-3.788564100E-02-7.340511364E-02 4.834862668E-02 5.934906044E-02 1.763365824E-03-1.260898899E-03-2.147941594E-03-6.890796436E-02 1.527182026E-02 5.929517519E-02-1.088642188E-02-2.181466992E-02-7.289274428E-03 1.243417422E-02 5.815074316E-02-3.483496114E-02-1.545089511E-01 2.521755730E-02 1.484391463E-01-1.827556267E-02-1.232465072E-03 8.007703587E-03-6.208964756E-02 6.948865130E-04 6.732296500E-03 1.228791882E-01 1.238859443E-02-1.481451189E-02 1.559122484E-01-1.889641247E-02 2.264300962E-02 1.267177684E-01-8.404846449E-03 2.782287932E-02 1.261254706E-01-6.229303481E-02-1.504177530E-02-1.054210934E-01 -3.133765694E-02-7.563991985E-02-4.936586281E-02-1.094911232E-01-2.633053558E-02 -1.411571555E-02 1.769591367E-01-1.197010714E-02 1.857586386E-02 6.569203159E-02 -9.726869263E-02-1.165185376E-02-6.624246394E-02-1.226383586E-01 1.855923421E-03 -5.117147401E-02 5.133037184E-02 1.228633246E-02 4.050291153E-02 6.224207632E-02 6.674841140E+00-1.021832956E+00 1.055644737E+00 1 ATOM 19 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.699862 20 H 3.223875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 14861.5 SECONDS ( 247.7 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 15045.0 SECONDS ( 250.7 MIN) CPU UTILIZATION: STEP = 95.67%, TOTAL = 98.78% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 14861.5 SECONDS ( 247.7 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 15045.0 SECONDS ( 250.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.78% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739291185 -572.739291185 0.000842996 0.000107664 160635153 1680481 2 1 0 -572.739293213 -0.000002028 0.000612062 0.000100343 120433240 3311089 3 2 0 -572.739293422 -0.000000209 0.000431101 0.000070938 118493919 3423546 4 3 0 -572.739293763 -0.000000341 0.000142532 0.000031176 116123261 3513532 5 4 0 -572.739293735 0.000000028 0.000083639 0.000038208 109875162 3761496 6 5 0 -572.739293803 -0.000000069 0.000037050 0.000004934 105023463 3957457 7 6 0 -572.739293799 0.000000004 0.000023172 0.000007276 99354583 4184772 8 7 0 -572.739293806 -0.000000007 0.000008268 0.000001160 93964392 4391285 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 158.7 SECONDS ( 19.8 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.0 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.8, LAST ITERATION= 16.5 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7392938056 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9822322797 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998090984 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 158.93 , TOTAL = 15020.5 SECONDS ( 250.3 MIN) WALL CLOCK TIME: STEP = 163.45 , TOTAL = 15208.5 SECONDS ( 253.5 MIN) CPU UTILIZATION: STEP = 97.23%, TOTAL = 98.76% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.36 , TOTAL = 15030.8 SECONDS ( 250.5 MIN) WALL CLOCK TIME: STEP = 10.47 , TOTAL = 15219.0 SECONDS ( 253.6 MIN) CPU UTILIZATION: STEP = 98.92%, TOTAL = 98.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.30 , TOTAL = 15083.1 SECONDS ( 251.4 MIN) WALL CLOCK TIME: STEP = 52.35 , TOTAL = 15271.3 SECONDS ( 254.5 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 98.77% $VIB IVIB= 1 IATOM= 19 ICOORD= 3 E= -572.7392938056 -9.905423652E-03-7.103408397E-02-3.790808138E-02-7.347508268E-02 4.836314603E-02 5.928541738E-02 1.772611472E-03-1.273457382E-03-2.147847430E-03-6.887042898E-02 1.517888816E-02 5.933216689E-02-1.089920405E-02-2.182795392E-02-7.291485038E-03 1.220918735E-02 5.828645775E-02-3.527270011E-02-1.543366608E-01 2.553766026E-02 1.485260878E-01-1.827177267E-02-1.236178147E-03 8.023041221E-03-6.207853890E-02 6.850929821E-04 6.717244359E-03 1.228759431E-01 1.235067325E-02-1.481889955E-02 1.560720450E-01-1.863249926E-02 2.258670530E-02 1.267753425E-01-8.350440465E-03 2.781018159E-02 1.261011650E-01-6.226616350E-02-1.505817883E-02-1.054116575E-01 -3.132731471E-02-7.562015738E-02-4.936789468E-02-1.094777044E-01-2.633200835E-02 -1.410859584E-02 1.769449831E-01-1.196228426E-02 1.857147508E-02 6.569657794E-02 -9.726727252E-02-1.139450269E-02-6.607517406E-02-1.227796865E-01 1.449377732E-03 -5.204547401E-02 5.193119948E-02 1.229261520E-02 4.050296436E-02 6.224655738E-02 6.671436611E+00-1.026401511E+00 1.054594934E+00 1 ATOM 20 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.233875 -4.112647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 15083.3 SECONDS ( 251.4 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 15271.4 SECONDS ( 254.5 MIN) CPU UTILIZATION: STEP = 95.72%, TOTAL = 98.77% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 15083.3 SECONDS ( 251.4 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 15271.5 SECONDS ( 254.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.77% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739677383 -572.739677383 0.000821765 0.000140749 160631871 1680675 2 1 0 -572.739679568 -0.000002185 0.000581135 0.000074325 121097149 3293282 3 2 0 -572.739679506 0.000000062 0.000373592 0.000077267 118324987 3432011 4 3 0 -572.739679885 -0.000000380 0.000129378 0.000026583 115987755 3525710 5 4 0 -572.739679848 0.000000037 0.000081516 0.000031991 109368261 3789967 6 5 0 -572.739679914 -0.000000066 0.000026248 0.000005126 105474003 3944249 7 6 0 -572.739679910 0.000000004 0.000016779 0.000008037 98519389 4225663 8 7 0 -572.739679914 -0.000000004 0.000006661 0.000001615 114658919 3602058 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 161.5 SECONDS ( 20.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 44.0 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 19.5 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7396799141 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9823218287 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998107952 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 161.63 , TOTAL = 15244.9 SECONDS ( 254.1 MIN) WALL CLOCK TIME: STEP = 161.85 , TOTAL = 15433.3 SECONDS ( 257.2 MIN) CPU UTILIZATION: STEP = 99.86%, TOTAL = 98.78% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.36 , TOTAL = 15255.3 SECONDS ( 254.3 MIN) WALL CLOCK TIME: STEP = 10.48 , TOTAL = 15443.8 SECONDS ( 257.4 MIN) CPU UTILIZATION: STEP = 98.83%, TOTAL = 98.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.34 , TOTAL = 15307.6 SECONDS ( 255.1 MIN) WALL CLOCK TIME: STEP = 52.39 , TOTAL = 15496.2 SECONDS ( 258.3 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 98.78% $VIB IVIB= 1 IATOM= 20 ICOORD= 1 E= -572.7396799141 -1.065478505E-02-6.997314161E-02-3.859235195E-02-7.347389189E-02 4.835952701E-02 5.941185995E-02 1.765441344E-03-1.260049896E-03-2.154965603E-03-6.896374345E-02 1.526253364E-02 5.927854276E-02-1.088139667E-02-2.182109269E-02-7.297756718E-03 1.343667095E-02 5.918996399E-02-3.413146308E-02-1.542471642E-01 2.532834520E-02 1.484722266E-01-1.827488843E-02-1.251791240E-03 8.026732582E-03-6.208246880E-02 7.050872031E-04 6.717252011E-03 1.228781489E-01 1.237908780E-02-1.481651081E-02 1.559093075E-01-1.887324601E-02 2.269914647E-02 1.266645471E-01-8.147146284E-03 2.793377377E-02 1.261190870E-01-6.226695943E-02-1.505698869E-02-1.053958846E-01 -3.134159475E-02-7.562766946E-02-4.936499261E-02-1.094894224E-01-2.633199865E-02 -1.411417134E-02 1.769404151E-01-1.197039584E-02 1.858481982E-02 6.576970462E-02 -9.719078724E-02-1.158147802E-02-6.621618612E-02-1.226969169E-01 6.029761151E-04 -5.272472179E-02 5.064966535E-02 1.307386635E-02 3.943068772E-02 6.267860542E-02 6.677795234E+00-1.023152910E+00 1.052770257E+00 1 ATOM 20 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.102647 0.194375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 15307.8 SECONDS ( 255.1 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 15496.3 SECONDS ( 258.3 MIN) CPU UTILIZATION: STEP = 95.70%, TOTAL = 98.78% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.08 , TOTAL = 15307.8 SECONDS ( 255.1 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 15496.4 SECONDS ( 258.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.78% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739385230 -572.739385230 0.000958693 0.000167636 160639898 1680079 2 1 0 -572.739388161 -0.000002932 0.000773963 0.000121150 120416255 3323325 3 2 0 -572.739388386 -0.000000225 0.000507776 0.000088432 119731200 3383780 4 3 0 -572.739388845 -0.000000458 0.000177073 0.000037837 116566295 3507376 5 4 0 -572.739388789 0.000000056 0.000112908 0.000045955 111287958 3728876 6 5 0 -572.739388899 -0.000000111 0.000033671 0.000006764 106668121 3903751 7 6 0 -572.739388892 0.000000007 0.000018612 0.000010795 100900331 4139317 8 7 0 -572.739388898 -0.000000005 0.000009642 0.000002536 116333326 3538863 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 162.4 SECONDS ( 20.3 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.7 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 19.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7393888977 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9841675732 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998092707 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 162.61 , TOTAL = 15470.4 SECONDS ( 257.8 MIN) WALL CLOCK TIME: STEP = 168.05 , TOTAL = 15664.5 SECONDS ( 261.1 MIN) CPU UTILIZATION: STEP = 96.76%, TOTAL = 98.76% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 15480.8 SECONDS ( 258.0 MIN) WALL CLOCK TIME: STEP = 10.42 , TOTAL = 15674.9 SECONDS ( 261.2 MIN) CPU UTILIZATION: STEP = 98.88%, TOTAL = 98.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.31 , TOTAL = 15533.1 SECONDS ( 258.9 MIN) WALL CLOCK TIME: STEP = 52.35 , TOTAL = 15727.2 SECONDS ( 262.1 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 98.77% $VIB IVIB= 1 IATOM= 20 ICOORD= 2 E= -572.7393888977 -8.909866182E-03-7.314881820E-02-3.693331779E-02-7.346174883E-02 4.836772895E-02 5.931258142E-02 1.765016775E-03-1.259239415E-03-2.154455536E-03-6.895884754E-02 1.526330702E-02 5.928996245E-02-1.089313385E-02-2.182039863E-02-7.292742466E-03 1.343886815E-02 5.921741549E-02-3.413429324E-02-1.542686940E-01 2.524398504E-02 1.484494680E-01-1.827828652E-02-1.233267108E-03 8.027874363E-03-6.208933986E-02 6.922212566E-04 6.720491690E-03 1.228754325E-01 1.238263572E-02-1.482141987E-02 1.559354509E-01-1.888094555E-02 2.264255335E-02 1.267771033E-01-8.463041516E-03 2.780292979E-02 1.261069733E-01-6.229112346E-02-1.505121553E-02-1.054131274E-01 -3.133616188E-02-7.563716163E-02-4.936685648E-02-1.094878609E-01-2.632663800E-02 -1.410865504E-02 1.769605871E-01-1.196488332E-02 1.862181182E-02 6.567085744E-02 -9.734447801E-02-1.157384676E-02-6.622817284E-02-1.226967141E-01 6.039682166E-04 -5.272261183E-02 5.065212054E-02 1.119777743E-02 4.307290325E-02 6.145933792E-02 6.675339149E+00-1.022064683E+00 1.053070977E+00 1 ATOM 20 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 2.327249 -2.521684 -0.758349 2 C 0.551869 -0.987940 -2.512161 3 H -0.827231 -1.899817 -3.708759 4 C 0.916680 1.513965 -2.372193 5 H -0.347140 2.527801 -3.613236 6 C 3.031658 2.003581 -0.462575 7 C 4.028108 -0.549615 0.623158 8 H 6.011580 -0.894013 0.187262 9 H 3.833996 -0.715189 2.667097 10 C -1.178379 2.225743 0.795992 11 C 1.271616 1.209397 1.898333 12 C 0.877622 -1.690991 1.788744 13 C -1.678948 -2.153881 0.673824 14 O -2.804633 0.211167 0.090667 15 O -2.607047 3.895380 0.163841 16 O -3.559600 -3.199262 -0.099948 17 H 2.348725 -2.697334 2.419108 18 H 2.940562 1.659423 2.583732 19 H 4.372053 3.060942 0.689862 20 H 3.223875 -4.112647 0.204375 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 15533.2 SECONDS ( 258.9 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 15727.3 SECONDS ( 262.1 MIN) CPU UTILIZATION: STEP = 95.69%, TOTAL = 98.77% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.07 , TOTAL = 15533.2 SECONDS ( 258.9 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 15727.4 SECONDS ( 262.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.77% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -572.739176729 -572.739176729 0.001026282 0.000127045 160635520 1680425 2 1 0 -572.739178651 -0.000001921 0.000571817 0.000086179 120391779 3313317 3 2 0 -572.739178762 -0.000000112 0.000418046 0.000073702 118016540 3447142 4 3 0 -572.739179093 -0.000000331 0.000134403 0.000032237 115777443 3536830 5 4 0 -572.739179059 0.000000035 0.000087304 0.000034514 110203424 3751652 6 5 0 -572.739179130 -0.000000071 0.000036680 0.000005701 105700905 3932136 7 6 0 -572.739179128 0.000000002 0.000025057 0.000008316 99726006 4174387 8 7 0 -572.739179131 -0.000000003 0.000008559 0.000002025 94892245 4363802 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 158.6 SECONDS ( 19.8 SEC/ITER) OF THE ABOVE TIME, DFT PART= 43.7 SECONDS ( 5.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 27.7, LAST ITERATION= 16.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -572.7391791307 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -62.9823835845 INTEGRATED TOTAL ELECTRON NUMBER IS 85.9998084554 ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 158.79 , TOTAL = 15692.0 SECONDS ( 261.5 MIN) WALL CLOCK TIME: STEP = 158.98 , TOTAL = 15886.4 SECONDS ( 264.8 MIN) CPU UTILIZATION: STEP = 99.88%, TOTAL = 98.78% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 10.30 , TOTAL = 15702.3 SECONDS ( 261.7 MIN) WALL CLOCK TIME: STEP = 10.42 , TOTAL = 15896.8 SECONDS ( 264.9 MIN) CPU UTILIZATION: STEP = 98.87%, TOTAL = 98.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 296710 WORDS. USING 1272230 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 52.31 , TOTAL = 15754.6 SECONDS ( 262.6 MIN) WALL CLOCK TIME: STEP = 52.35 , TOTAL = 15949.2 SECONDS ( 265.8 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 98.78% $VIB IVIB= 1 IATOM= 20 ICOORD= 3 E= -572.7391791307 -1.064995662E-02-6.981129470E-02-3.869696186E-02-7.333136348E-02 4.839947302E-02 5.936340780E-02 1.763451799E-03-1.261405467E-03-2.155483694E-03-6.898534426E-02 1.527509258E-02 5.927483950E-02-1.088724054E-02-2.181499330E-02-7.286622380E-03 1.345231548E-02 5.923487922E-02-3.413143854E-02-1.543238198E-01 2.550639556E-02 1.485089827E-01-1.827445932E-02-1.256874116E-03 8.023996702E-03-6.207643843E-02 7.036775218E-04 6.719255799E-03 1.228623995E-01 1.235620611E-02-1.482549639E-02 1.559652836E-01-1.889087078E-02 2.264035898E-02 1.268218269E-01-8.640669112E-03 2.769512884E-02 1.261124883E-01-6.225414326E-02-1.504735354E-02-1.054136755E-01 -3.134043506E-02-7.562299524E-02-4.936192311E-02-1.094787932E-01-2.632491126E-02 -1.411756896E-02 1.769451312E-01-1.197107006E-02 1.869671194E-02 6.552239120E-02 -9.740094896E-02-1.157927937E-02-6.622241722E-02-1.226982471E-01 5.986600605E-04 -5.271791021E-02 5.065450438E-02 1.272793181E-02 3.974655994E-02 6.328105440E-02 6.672029932E+00-1.020919621E+00 1.055349008E+00 ...... END OF NUMERICAL HESSIAN CALCULATION ...... CPU TIME: STEP = 0.01 , TOTAL = 15754.6 SECONDS ( 262.6 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 15949.2 SECONDS ( 265.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.78% PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =POWELL NNEG = 1 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =CALC RESTAR = F IHREP = 0 HSSEND = T NPRT = 0 NPUN = 0 OPTTOL = 1.000E-06 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 2.000E-01 PURIFY = T MOVIE = F TRUPD = T TRMAX = 3.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 THE GRADIENT AT THE INITIAL GEOMETRY IS KNOWN. PROCEEDING DIRECTLY TO THE GEOMETRY SEARCH... NSERCH= 0 ENERGY= -572.7398067 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0099151 -0.0710370 -0.0379011 2 C 6.0 -0.0734269 0.0483610 0.0593205 3 H 1.0 0.0017691 -0.0012650 -0.0021516 4 C 6.0 -0.0689415 0.0152635 0.0593067 5 H 1.0 -0.0108955 -0.0218249 -0.0072902 6 C 6.0 0.0134470 0.0592438 -0.0341192 7 C 6.0 -0.1543211 0.0255540 0.1484735 8 H 1.0 -0.0182780 -0.0012463 0.0080179 9 H 1.0 -0.0620852 0.0006976 0.0067238 10 C 6.0 0.1228794 0.0123742 -0.0148098 11 C 6.0 0.1559241 -0.0188567 0.0226604 12 C 6.0 0.1267281 -0.0083711 0.0278190 13 C 6.0 0.1261151 -0.0622883 -0.0150464 14 O 8.0 -0.1054125 -0.0313329 -0.0756347 15 O 8.0 -0.0493673 -0.1094872 -0.0263315 16 O 8.0 -0.0141112 0.1769576 -0.0119673 17 H 1.0 0.0185744 0.0656952 -0.0972656 18 H 1.0 -0.0115756 -0.0662226 -0.1226985 19 H 1.0 0.0005990 -0.0527197 0.0506515 20 H 1.0 0.0122937 0.0405047 0.0622427 MAXIMUM GRADIENT = 0.1769576 RMS GRADIENT = 0.0670227 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP THE FIRST FEW LOCAL MODES AND EIGENVALUES ARE MODE 1 2 3 4 5 -0.055265 -0.049720 -0.006804 -0.000460 0.000547 MODE 1 0.032992 0.024682 0.078107 0.067095 -0.074068 2 0.010476 -0.013892 -0.069939 0.004522 0.003772 3 -0.042959 0.041660 0.063063 0.007997 0.014353 4 0.088605 -0.025462 0.074044 0.068882 -0.026513 5 0.006106 0.023513 -0.107561 -0.090203 -0.001548 6 -0.046840 -0.040949 -0.042748 -0.012823 0.042919 7 0.043647 -0.059117 0.085570 0.166124 0.099042 8 0.017110 -0.014805 -0.152763 -0.165181 -0.007686 9 -0.017975 0.027399 -0.019743 -0.070447 -0.095342 10 0.075114 -0.031164 -0.042191 -0.043912 -0.022212 11 0.027008 -0.001881 -0.098950 -0.076269 0.020927 12 -0.015279 -0.071087 -0.018444 -0.010363 0.052683 13 0.028681 -0.064703 -0.184790 -0.134826 0.143494 14 0.029503 -0.008370 -0.120101 -0.152084 -0.038713 15 0.022205 -0.036685 0.100482 0.021033 -0.170211 16 0.032316 -0.018431 -0.024018 -0.121590 -0.044648 17 0.005380 0.015289 -0.035989 0.045902 0.023184 18 0.003188 0.071720 -0.073380 0.017878 0.034036 19 0.010017 0.080566 0.030657 -0.008721 -0.032490 20 0.005466 -0.000313 -0.030664 0.056445 -0.015431 21 0.015584 -0.035929 0.005693 -0.032192 -0.128661 22 0.011769 0.070088 0.042758 0.004529 -0.059154 23 0.007153 0.002092 0.037556 0.205579 -0.027524 24 0.018942 -0.023605 0.022868 -0.070658 -0.233017 25 -0.011440 0.058787 0.000726 0.021162 0.145398 26 -0.009229 -0.033726 -0.015986 -0.190851 -0.053264 27 0.014779 -0.047811 0.004734 -0.044635 -0.118389 28 0.040823 -0.068099 0.024662 0.076919 -0.029197 29 -0.014043 0.033575 0.055504 0.069208 0.070010 30 -0.151722 -0.071394 0.159142 0.070350 -0.029067 31 -0.041803 0.218278 -0.002435 -0.050661 -0.000238 32 -0.039733 0.160905 -0.007338 -0.030098 0.110010 33 0.014042 -0.447196 0.000623 0.158574 0.137929 34 -0.019315 0.092962 0.012970 -0.042213 -0.060791 35 0.009765 -0.027767 -0.010549 -0.005490 0.184846 36 -0.013461 -0.311510 -0.193647 -0.005473 0.246667 37 0.013713 -0.044987 -0.050752 -0.072875 0.143994 38 -0.010488 0.028879 0.078913 0.081091 0.036885 39 -0.051744 0.004093 -0.214579 0.004737 -0.007066 40 0.164882 -0.077417 0.019970 0.030519 0.041778 41 -0.024780 0.013417 0.095386 0.127334 -0.024499 42 -0.597406 0.028734 -0.100470 0.041235 -0.138871 43 -0.168182 -0.100250 -0.082819 0.276551 -0.216338 44 -0.025924 0.014532 0.093737 0.128739 -0.026553 45 0.309647 -0.007380 0.545709 -0.208231 0.126755 46 -0.261264 -0.050056 -0.037707 -0.195524 0.253832 47 0.016190 0.002168 0.137470 0.190407 -0.081189 48 0.594226 0.080385 -0.355889 0.118465 -0.099239 49 -0.020885 -0.032564 -0.133511 -0.071178 0.060679 50 -0.024458 0.148802 0.122558 -0.110680 0.202119 51 -0.054826 0.232109 0.311324 -0.108950 -0.003709 52 -0.036500 -0.099488 0.085599 0.134249 0.199967 53 -0.000469 -0.315872 0.028640 -0.402769 -0.384357 54 -0.020391 0.580087 -0.214751 0.008890 0.066061 55 -0.004707 0.048933 -0.000379 -0.352699 -0.125858 56 0.005296 -0.024786 0.006695 0.222141 0.072627 57 0.050841 0.015599 -0.155157 0.099414 0.078682 58 0.021538 0.077442 0.103538 0.248168 -0.396678 59 0.009671 -0.001760 -0.006617 0.092256 -0.063617 60 -0.030850 0.011760 0.175171 0.015199 0.223487 MODE 6 7 8 9 10 0.002916 0.016251 0.023240 0.024394 0.027656 MODE 1 -0.065711 0.054580 -0.041981 -0.107144 0.016816 2 0.003354 0.047865 0.041035 -0.008406 -0.029680 3 0.057228 -0.017346 0.031008 0.100244 0.038478 4 -0.024406 0.002005 -0.116561 0.024094 0.035945 5 0.099443 0.083928 0.038776 -0.004016 -0.025242 6 -0.027644 0.022976 0.053073 -0.014290 0.067885 7 -0.006528 -0.135690 -0.061658 0.214429 -0.407218 8 0.188288 0.098539 0.012041 0.007274 -0.000282 9 -0.116145 0.176690 0.004926 -0.248921 0.580550 10 0.033171 -0.021722 -0.109005 0.029498 0.088988 11 0.085615 0.088428 0.046815 -0.005869 -0.018380 12 0.006321 0.077506 0.018996 -0.014633 0.030348 13 0.130886 -0.043738 0.443794 0.062303 0.124787 14 0.179772 0.097074 -0.062605 -0.015528 -0.039817 15 -0.004880 0.105620 -0.661247 -0.056337 -0.015157 16 0.018013 0.057159 -0.020674 -0.118851 0.061368 17 0.019378 0.053783 0.010718 0.024878 0.008570 18 0.015232 0.005416 -0.026311 0.106202 0.027425 19 0.013066 0.026718 -0.003370 -0.181982 -0.019453 20 -0.000354 -0.034643 0.012043 0.021176 0.028123 21 -0.086865 0.060831 0.031384 -0.055854 -0.063031 22 -0.009697 0.056735 0.006393 -0.240582 -0.079621 23 -0.018714 -0.007251 -0.056911 0.106978 -0.051130 24 -0.157877 0.184446 0.116111 -0.354795 -0.264575 25 0.103332 -0.095905 -0.064018 -0.005903 0.086161 26 0.042409 -0.206206 -0.043291 -0.035283 0.043208 27 -0.084516 0.054584 0.019647 -0.056673 -0.049428 28 0.033626 -0.093480 0.036750 -0.073863 0.019518 29 -0.139990 0.059367 -0.002752 0.032785 -0.011345 30 0.001739 -0.130863 0.068250 0.086532 -0.113204 31 -0.121534 0.009760 0.059584 -0.039986 -0.093052 32 -0.157718 0.179698 -0.000361 0.082506 -0.077748 33 0.111065 0.060112 0.023994 0.109942 0.026802 34 0.083804 0.010647 0.041824 -0.075158 -0.077884 35 -0.161339 0.127665 -0.070974 0.004995 -0.013439 36 -0.206046 -0.137168 -0.031594 0.125870 0.058915 37 -0.100127 0.026988 -0.052683 -0.024380 -0.037665 38 -0.126993 0.034673 -0.020445 -0.009247 -0.002795 39 0.035993 0.006336 0.060160 0.067029 -0.112622 40 -0.012671 -0.087087 -0.022988 0.024296 0.002263 41 -0.098391 -0.075986 -0.013256 -0.006446 0.018866 42 0.033778 -0.008045 0.154544 0.022376 -0.196081 43 0.152474 -0.264591 -0.092658 -0.103335 0.024447 44 -0.104001 -0.088659 -0.030369 -0.027222 0.027673 45 -0.174967 -0.183141 0.274608 -0.029806 -0.006602 46 -0.161622 0.126086 -0.079282 -0.033185 -0.014213 47 -0.063369 -0.148262 0.034668 0.021817 0.028736 48 0.106078 0.059365 0.010471 0.027745 -0.231217 49 0.037023 -0.320498 -0.053088 -0.099153 0.075501 50 0.271202 -0.157646 -0.162781 -0.067525 0.102059 51 0.576474 0.070748 0.050057 0.063976 -0.086171 52 0.021780 0.350314 0.070654 -0.010504 -0.097878 53 -0.073991 -0.289157 0.024831 0.049436 -0.071687 54 -0.282545 -0.300766 -0.002053 0.092461 -0.000086 55 -0.086978 0.186563 -0.143793 0.390700 -0.023580 56 0.040008 0.024946 0.157259 -0.385041 -0.044692 57 0.146133 -0.127714 -0.057179 -0.055135 0.223848 58 -0.037903 0.155157 0.202761 0.368704 0.314772 59 0.015394 0.111844 0.085559 0.212738 0.129001 60 0.051445 0.020411 -0.138845 0.084069 0.083923 LOCAL CURVATURE 2 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.049720 *** THIS MODE HAS AN INCORRECT CURVATURE *** THE COMPONENTS OF THIS MODE FOLLOWS: 0.024682 -0.013892 0.041660 -0.025462 0.023513 -0.040949 -0.059117 -0.014805 0.027399 -0.031164 -0.001881 -0.071087 -0.064703 -0.008370 -0.036685 -0.018431 0.015289 0.071720 0.080566 -0.000313 -0.035929 0.070088 0.002092 -0.023605 0.058787 -0.033726 -0.047811 -0.068099 0.033575 -0.071394 0.218278 0.160905 -0.447196 0.092962 -0.027767 -0.311510 -0.044987 0.028879 0.004093 -0.077417 0.013417 0.028734 -0.100250 0.014532 -0.007380 -0.050056 0.002168 0.080385 -0.032564 0.148802 0.232109 -0.099488 -0.315872 0.580087 0.048933 -0.024786 0.015599 0.077442 -0.001760 0.011760 LOCAL CURVATURE 3 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.006804 *** THIS MODE HAS AN INCORRECT CURVATURE *** THE COMPONENTS OF THIS MODE FOLLOWS: 0.078107 -0.069939 0.063063 0.074044 -0.107561 -0.042748 0.085570 -0.152763 -0.019743 -0.042191 -0.098950 -0.018444 -0.184790 -0.120101 0.100482 -0.024018 -0.035989 -0.073380 0.030657 -0.030664 0.005693 0.042758 0.037556 0.022868 0.000726 -0.015986 0.004734 0.024662 0.055504 0.159142 -0.002435 -0.007338 0.000623 0.012970 -0.010549 -0.193647 -0.050752 0.078913 -0.214579 0.019970 0.095386 -0.100470 -0.082819 0.093737 0.545709 -0.037707 0.137470 -0.355889 -0.133511 0.122558 0.311324 0.085599 0.028640 -0.214751 -0.000379 0.006695 -0.155157 0.103538 -0.006617 0.175171 LOCAL CURVATURE 4 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.000460 *** THIS MODE HAS AN INCORRECT CURVATURE *** THE COMPONENTS OF THIS MODE FOLLOWS: 0.067095 0.004522 0.007997 0.068882 -0.090203 -0.012823 0.166124 -0.165181 -0.070447 -0.043912 -0.076269 -0.010363 -0.134826 -0.152084 0.021033 -0.121590 0.045902 0.017878 -0.008721 0.056445 -0.032192 0.004529 0.205579 -0.070658 0.021162 -0.190851 -0.044635 0.076919 0.069208 0.070350 -0.050661 -0.030098 0.158574 -0.042213 -0.005490 -0.005473 -0.072875 0.081091 0.004737 0.030519 0.127334 0.041235 0.276551 0.128739 -0.208231 -0.195524 0.190407 0.118465 -0.071178 -0.110680 -0.108950 0.134249 -0.402769 0.008890 -0.352699 0.222141 0.099414 0.248168 0.092256 0.015199 HESSIAN MODE FOLLOWING SWITCHED ON, FOLLOWING MODE 1 FOLLOWING MODE 1 WITH EIGENVALUE -0.05526 AND COMPONENTS 0.03299 0.01048 -0.04296 0.08860 0.00611 -0.04684 0.04365 0.01711 -0.01798 0.07511 0.02701 -0.01528 0.02868 0.02950 0.02220 0.03232 0.00538 0.00319 0.01002 0.00547 0.01558 0.01177 0.00715 0.01894 -0.01144 -0.00923 0.01478 0.04082 -0.01404 -0.15172 -0.04180 -0.03973 0.01404 -0.01932 0.00976 -0.01346 0.01371 -0.01049 -0.05174 0.16488 -0.02478 -0.59741 -0.16818 -0.02592 0.30965 -0.26126 0.01619 0.59423 -0.02089 -0.02446 -0.05483 -0.03650 -0.00047 -0.02039 -0.00471 0.00530 0.05084 0.02154 0.00967 -0.03085 TRIM/QA LAMBDA FOR TS MODE = 2.16619382 TRIM/QA LAMBDA FOR NON-TS MODES = -2.16619382 TRIM/QA STEP HAS LENGTH = 0.200000 RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000 CPU TIME: STEP = 0.01 , TOTAL = 15754.7 SECONDS ( 262.6 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 15949.2 SECONDS ( 265.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.78% 1 ***** FAILURE TO LOCATE STATIONARY POINT, NSERCH= 1 ***** TOO LITTLE TIME TO DO ANOTHER POINT, TIME USED= 15754.7 TIMLIM GIVEN= 36000.0 NEXT POINT NEEDS= 23632.0 SECONDS UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART Molecule specification **** THE GEOMETRY SEARCH IS NOT CONVERGED! **** THE NEXT PREDICTED SET OF COORDINATES FOLLOWS. THEIR ENERGY AND GRADIENT IS UNKNOWN. YOU MAY PREFER TO RESTART WITH SOME OTHER COORDINATES THAN THESE. YOU SHOULD RESTART "OPTIMIZE" RUNS WITH THE COORDINATES WHOSE ENERGY IS LOWEST. RESTART "SADPOINT" RUNS WITH THE COORDINATES WHOSE RMS GRADIENT IS SMALLEST. THESE ARE NOT ALWAYS THE LAST POINT COMPUTED! COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.2343081896 -1.3197609396 -0.3927746589 C 6.0 0.3110529108 -0.5317620093 -1.3438606156 H 1.0 -0.4374352640 -1.0051403981 -1.9622785488 C 6.0 0.5024471249 0.7963261050 -1.2700898034 H 1.0 -0.1803107872 1.3429833189 -1.9095618095 C 6.0 1.6016898392 1.0473487062 -0.2365823887 C 6.0 2.1600214122 -0.2952344011 0.3026170635 H 1.0 3.1887350181 -0.4731731965 0.0957931685 H 1.0 2.0430360775 -0.3785166394 1.4066579680 C 6.0 -0.6490118679 1.1755571429 0.4246992199 C 6.0 0.6458697124 0.6441682216 1.0013888109 C 6.0 0.4418293634 -0.8946988366 0.9408216869 C 6.0 -0.9158987458 -1.1275197699 0.3604168233 O 8.0 -1.4638565112 0.1165041197 0.0557498508 O 8.0 -1.3706271153 2.0850386673 0.0963615836 O 8.0 -1.8823660350 -1.7290042687 -0.0419310360 H 1.0 1.2337899826 -1.4393080801 1.3000900580 H 1.0 1.5509666770 0.8908866274 1.3922327884 H 1.0 2.3126199275 1.6318213253 0.3536090915 H 1.0 1.7027240196 -2.1848883025 0.0874645414 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H C 1 C 0.0000000 1.5420464 * 2.3145312 * 2.4048133 * 2 C 1.5420464 * 0.0000000 1.0801678 * 1.3438348 * 3 H 2.3145312 * 1.0801678 * 0.0000000 2.1465753 * 4 C 2.4048133 * 1.3438348 * 2.1465753 * 0.0000000 5 H 3.3752033 2.0189418 * 2.3627478 * 1.0834745 * 6 C 2.4005361 * 2.3206463 * 3.3687935 1.5295373 * 7 C 1.5460172 * 2.4870703 * 3.5185934 2.5322843 * 8 H 2.1852216 * 3.2182433 4.2033034 3.2700776 9 H 2.1858498 * 3.2540133 4.2302634 3.3043378 10 C 3.2313728 2.6390277 * 3.2400416 2.0837427 * 11 C 2.4793082 * 2.6448269 * 3.5604905 2.2810825 * 12 C 1.6084712 * 2.3170237 * 3.0353409 2.7841281 * 13 C 2.2864042 * 2.1828649 * 2.3746195 * 2.8933441 * 14 O 3.0893566 2.3514808 * 2.5266709 * 2.4670547 * 15 O 4.3148120 3.4278176 3.8285837 2.6526169 * 16 O 3.1629463 2.8177112 * 2.5098881 * 3.6841554 17 H 1.6970807 * 2.9437321 * 3.6911440 3.4840705 18 H 2.8589311 * 3.3237813 4.3360589 2.8629175 * 19 H 3.2298116 3.4012890 4.4586664 2.5712207 * 20 H 1.0947550 * 2.5919619 * 3.1895977 3.4887330 H C C H 1 C 3.3752033 2.4005361 * 1.5460172 * 2.1852216 * 2 C 2.0189418 * 2.3206463 * 2.4870703 * 3.2182433 3 H 2.3627478 * 3.3687935 3.5185934 4.2033034 4 C 1.0834745 * 1.5295373 * 2.5322843 * 3.2700776 5 H 0.0000000 2.4620695 * 3.6131216 4.3209192 6 C 2.4620695 * 0.0000000 1.5508061 * 2.2228749 * 7 C 3.6131216 1.5508061 * 0.0000000 1.0642791 * 8 H 4.3209192 2.2228749 * 1.0642791 * 0.0000000 9 H 4.3478899 2.2199363 * 1.1133408 * 1.7435459 * 10 C 2.3867314 * 2.3493380 * 3.1731372 4.1898439 11 C 3.1055676 1.6151530 * 1.9140049 * 2.9214242 * 12 C 3.6768146 2.5501187 * 1.9284311 * 2.9046941 * 13 C 3.4347166 3.3800463 3.1870558 4.1648786 14 O 2.6484318 * 3.2170645 3.6555387 4.6899820 15 O 2.4476985 * 3.1658048 4.2630647 5.2280237 16 O 3.9777059 4.4592231 4.3029415 5.2261023 17 H 4.4769065 2.9462136 * 1.7781343 * 2.4910957 * 18 H 3.7554708 1.6370987 * 1.7219446 * 2.4947345 * 19 H 3.3793599 1.0933233 * 1.9337607 * 2.2945694 * 20 H 4.4698784 3.2500108 1.9560683 * 2.2667745 * H C C C 1 C 2.1858498 * 3.2313728 2.4793082 * 1.6084712 * 2 C 3.2540133 2.6390277 * 2.6448269 * 2.3170237 * 3 H 4.2302634 3.2400416 3.5604905 3.0353409 4 C 3.3043378 2.0837427 * 2.2810825 * 2.7841281 * 5 H 4.3478899 2.3867314 * 3.1055676 3.6768146 6 C 2.2199363 * 2.3493380 * 1.6151530 * 2.5501187 * 7 C 1.1133408 * 3.1731372 1.9140049 * 1.9284311 * 8 H 1.7435459 * 4.1898439 2.9214242 * 2.9046941 * 9 H 0.0000000 3.2598329 1.7782579 * 1.7456547 * 10 C 3.2598329 0.0000000 1.5138241 * 2.3963048 * 11 C 1.7782579 * 1.5138241 * 0.0000000 1.5535162 * 12 C 1.7456547 * 2.3963048 * 1.5535162 * 0.0000000 13 C 3.2265960 2.3193801 * 2.4472115 * 1.4948247 * 14 O 3.7905532 1.3862499 * 2.3714146 * 2.3318495 * 15 O 4.4089770 1.2065201 * 2.6384544 * 3.5884463 16 O 4.3967043 3.1898877 3.6211103 2.6577721 * 17 H 1.3384747 * 3.3389777 2.1853481 * 1.0260968 * 18 H 1.3615157 * 2.4201372 * 1.0162822 * 2.1499472 * 19 H 2.2853985 * 2.9974145 * 2.0428249 * 3.1981213 20 H 2.2625345 * 4.1154565 3.1552749 1.9956609 * C O O O 1 C 2.2864042 * 3.0893566 4.3148120 3.1629463 2 C 2.1828649 * 2.3514808 * 3.4278176 2.8177112 * 3 H 2.3746195 * 2.5266709 * 3.8285837 2.5098881 * 4 C 2.8933441 * 2.4670547 * 2.6526169 * 3.6841554 5 H 3.4347166 2.6484318 * 2.4476985 * 3.9777059 6 C 3.3800463 3.2170645 3.1658048 4.4592231 7 C 3.1870558 3.6555387 4.2630647 4.3029415 8 H 4.1648786 4.6899820 5.2280237 5.2261023 9 H 3.2265960 3.7905532 4.4089770 4.3967043 10 C 2.3193801 * 1.3862499 * 1.2065201 * 3.1898877 11 C 2.4472115 * 2.3714146 * 2.6384544 * 3.6211103 12 C 1.4948247 * 2.3318495 * 3.5884463 2.6577721 * 13 C 0.0000000 1.3930812 * 3.2553087 1.2073634 * 14 O 1.3930812 * 0.0000000 1.9711594 * 1.8948860 * 15 O 3.2553087 1.9711594 * 0.0000000 3.8507045 16 O 1.2073634 * 1.8948860 * 3.8507045 0.0000000 17 H 2.3667191 * 3.3535400 4.5445540 3.4051979 18 H 3.3502289 3.3874790 3.4118897 4.5506513 19 H 4.2470393 4.0800344 3.7199316 5.3897595 20 H 2.8372022 * 3.9146705 5.2609735 3.6162749 H H H H 1 C 1.6970807 * 2.8589311 * 3.2298116 1.0947550 * 2 C 2.9437321 * 3.3237813 3.4012890 2.5919619 * 3 H 3.6911440 4.3360589 4.4586664 3.1895977 4 C 3.4840705 2.8629175 * 2.5712207 * 3.4887330 5 H 4.4769065 3.7554708 3.3793599 4.4698784 6 C 2.9462136 * 1.6370987 * 1.0933233 * 3.2500108 7 C 1.7781343 * 1.7219446 * 1.9337607 * 1.9560683 * 8 H 2.4910957 * 2.4947345 * 2.2945694 * 2.2667745 * 9 H 1.3384747 * 1.3615157 * 2.2853985 * 2.2625345 * 10 C 3.3389777 2.4201372 * 2.9974145 * 4.1154565 11 C 2.1853481 * 1.0162822 * 2.0428249 * 3.1552749 12 C 1.0260968 * 2.1499472 * 3.1981213 1.9956609 * 13 C 2.3667191 * 3.3502289 4.2470393 2.8372022 * 14 O 3.3535400 3.3874790 4.0800344 3.9146705 15 O 4.5445540 3.4118897 3.7199316 5.2609735 16 O 3.4051979 4.5506513 5.3897595 3.6162749 17 H 0.0000000 2.3534865 * 3.3899168 1.4987494 * 18 H 2.3534865 * 0.0000000 1.4858799 * 3.3445242 19 H 3.3899168 1.4858799 * 0.0000000 3.8742842 20 H 1.4987494 * 3.3445242 3.8742842 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 767.8338802040 ELECTRONIC ENERGY = 0.0000000000 TOTAL ENERGY = 0.0000000000 ------------------ MOLECULAR ORBITALS ------------------ WARNING! YOU ARE USING OUTDATED VERSION OF THE FIREFLY! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! 1 2 3 4 5 -19.1563 -19.1252 -19.1238 -10.3212 -10.3164 A A A A A 1 C 1 S -0.000014 -0.000018 -0.000017 -0.000104 0.000118 2 C 1 S -0.000074 -0.000096 -0.000064 -0.000499 0.000392 3 C 1 X -0.000005 0.000010 0.000022 0.000047 -0.000047 4 C 1 Y 0.000002 -0.000017 0.000033 -0.000065 0.000081 5 C 1 Z 0.000016 -0.000018 0.000053 -0.000034 -0.000010 6 C 1 S 0.000470 0.000297 0.000782 0.000108 -0.001553 7 C 1 X 0.000039 -0.000013 -0.000308 -0.000148 0.000547 8 C 1 Y 0.000177 0.000176 0.000362 -0.001124 -0.000845 9 C 1 Z 0.000418 0.000071 0.000009 0.000906 0.000220 10 C 1 XX -0.000009 -0.000003 -0.000056 0.000137 0.000069 11 C 1 YY -0.000002 -0.000008 -0.000007 -0.000213 0.000049 12 C 1 ZZ -0.000018 -0.000037 -0.000010 -0.000128 0.000148 13 C 1 XY -0.000016 -0.000005 -0.000028 0.000031 0.000033 14 C 1 XZ -0.000025 0.000012 -0.000011 -0.000107 0.000001 15 C 1 YZ 0.000018 0.000005 0.000002 -0.000053 -0.000020 16 C 2 S 0.000005 -0.000002 -0.000020 -0.000204 -0.000009 17 C 2 S 0.000132 0.000004 -0.000082 -0.001014 0.000025 18 C 2 X -0.000025 -0.000002 0.000018 -0.000130 -0.000047 19 C 2 Y 0.000023 -0.000016 0.000021 0.000025 -0.000149 20 C 2 Z -0.000033 -0.000001 -0.000017 0.000131 0.000003 21 C 2 S -0.000424 -0.000061 -0.000117 0.006271 -0.002502 22 C 2 X 0.000266 0.000071 -0.000602 -0.000962 0.000952 23 C 2 Y -0.000551 -0.000078 -0.000243 0.000009 -0.001159 24 C 2 Z 0.000029 0.000003 -0.000183 0.001924 -0.000134 25 C 2 XX -0.000080 -0.000004 0.000018 -0.000073 -0.000028 26 C 2 YY -0.000028 -0.000014 -0.000045 -0.000218 0.000057 27 C 2 ZZ -0.000029 -0.000013 -0.000063 0.000021 -0.000021 28 C 2 XY 0.000040 0.000025 0.000027 0.000081 -0.000038 29 C 2 XZ 0.000058 -0.000016 -0.000019 -0.000217 -0.000033 30 C 2 YZ -0.000066 -0.000010 -0.000004 -0.000091 0.000026 31 H 3 S 0.000072 0.000009 0.000005 -0.000275 0.000158 32 H 3 S 0.000057 -0.000042 -0.000217 -0.000515 0.000351 33 C 4 S -0.000028 -0.000020 -0.000006 0.000046 -0.000302 34 C 4 S -0.000085 -0.000073 -0.000033 0.000295 -0.001404 35 C 4 X -0.000035 0.000007 -0.000029 0.000034 -0.000152 36 C 4 Y -0.000015 -0.000001 0.000004 0.000078 0.000061 37 C 4 Z 0.000000 -0.000001 0.000007 -0.000027 0.000187 38 C 4 S 0.001152 0.000139 0.000507 -0.002597 0.008692 39 C 4 X -0.000177 -0.000726 0.000270 0.001026 -0.001841 40 C 4 Y -0.000064 0.000194 -0.000195 0.000798 -0.001014 41 C 4 Z 0.000237 -0.000297 0.000164 -0.000567 0.002540 42 C 4 XX -0.000061 0.000002 -0.000013 0.000010 -0.000159 43 C 4 YY -0.000050 -0.000013 0.000007 0.000070 -0.000335 44 C 4 ZZ -0.000024 -0.000072 -0.000001 -0.000033 -0.000044 45 C 4 XY -0.000033 -0.000035 -0.000006 -0.000014 -0.000031 46 C 4 XZ 0.000017 -0.000022 -0.000012 0.000055 -0.000258 47 C 4 YZ 0.000041 0.000015 0.000009 0.000061 0.000027 48 H 5 S -0.000006 -0.000007 0.000022 0.000144 -0.000379 49 H 5 S -0.000010 -0.000349 0.000042 0.000289 -0.000511 50 C 6 S -0.000011 -0.000020 -0.000009 0.000086 -0.000079 51 C 6 S -0.000048 -0.000089 -0.000035 0.000260 -0.000275 52 C 6 X 0.000016 0.000007 0.000032 -0.000105 0.000147 53 C 6 Y 0.000002 -0.000027 0.000011 -0.000034 0.000026 54 C 6 Z 0.000017 0.000032 -0.000016 -0.000005 0.000020 55 C 6 S 0.000192 0.000809 -0.000138 -0.000728 -0.001181 56 C 6 X 0.000056 -0.000546 0.000124 0.000172 0.000693 57 C 6 Y -0.000125 -0.000286 0.000052 0.000248 0.001113 58 C 6 Z 0.000177 -0.000278 0.000148 0.000190 0.000517 59 C 6 XX -0.000015 -0.000011 -0.000016 0.000076 0.000053 60 C 6 YY -0.000011 -0.000026 -0.000007 0.000045 -0.000182 61 C 6 ZZ -0.000021 -0.000030 -0.000022 0.000095 -0.000059 62 C 6 XY 0.000010 0.000025 -0.000007 -0.000013 -0.000117 63 C 6 XZ -0.000017 0.000001 0.000009 -0.000025 -0.000061 64 C 6 YZ -0.000003 -0.000004 -0.000001 -0.000006 0.000043 65 C 7 S 0.000011 0.000001 0.000002 -0.000013 0.000026 66 C 7 S 0.000041 -0.000001 -0.000004 -0.000013 0.000101 67 C 7 X -0.000012 -0.000020 -0.000024 0.000005 -0.000032 68 C 7 Y 0.000005 -0.000004 0.000008 0.000017 -0.000007 69 C 7 Z 0.000004 0.000007 0.000014 0.000059 0.000017 70 C 7 S -0.000528 -0.000231 -0.000140 0.000446 0.000285 71 C 7 X 0.000196 0.000166 0.000108 -0.000197 0.000239 72 C 7 Y -0.000013 0.000086 -0.000039 -0.000086 0.000230 73 C 7 Z 0.000089 0.000083 -0.000010 -0.000583 -0.000595 74 C 7 XX 0.000035 0.000026 0.000037 -0.000050 -0.000057 75 C 7 YY -0.000001 0.000001 -0.000007 0.000008 0.000061 76 C 7 ZZ 0.000018 -0.000011 0.000002 -0.000011 0.000054 77 C 7 XY -0.000003 -0.000022 0.000010 0.000008 0.000014 78 C 7 XZ -0.000003 -0.000005 0.000005 -0.000022 0.000000 79 C 7 YZ -0.000006 -0.000006 0.000003 -0.000009 0.000013 80 H 8 S -0.000001 -0.000010 -0.000016 -0.000029 -0.000039 81 H 8 S 0.000003 -0.000020 -0.000016 -0.000023 -0.000208 82 H 9 S 0.000004 -0.000019 -0.000009 0.000134 0.000107 83 H 9 S -0.000164 -0.000029 -0.000143 0.000795 0.000460 84 C 10 S 0.000000 -0.000077 0.000045 -0.002096 0.993387 85 C 10 S 0.000160 0.000221 0.000252 -0.001205 0.050826 86 C 10 X -0.000184 0.000051 0.000036 -0.000015 0.000069 87 C 10 Y -0.000315 -0.000056 0.000035 0.000120 -0.000312 88 C 10 Z -0.000133 -0.000062 0.000013 -0.000008 -0.000836 89 C 10 S -0.002971 -0.002428 -0.001498 0.005716 -0.022439 90 C 10 X 0.002441 0.005998 -0.001416 0.003156 -0.008455 91 C 10 Y -0.000219 -0.005258 0.001458 -0.003780 0.009541 92 C 10 Z 0.001522 0.003125 -0.000590 0.000769 0.000712 93 C 10 XX 0.000193 -0.000559 0.000000 -0.000176 -0.008186 94 C 10 YY 0.000095 -0.000689 -0.000001 -0.000059 -0.008115 95 C 10 ZZ 0.000074 -0.000246 0.000059 -0.000306 -0.008723 96 C 10 XY 0.000210 0.000530 -0.000006 -0.000059 -0.000549 97 C 10 XZ 0.000056 -0.000222 -0.000031 0.000077 0.000210 98 C 10 YZ 0.000084 0.000243 0.000002 -0.000009 -0.000300 99 C 11 S 0.000029 0.000078 -0.000024 0.000037 0.001399 100 C 11 S 0.000202 0.000216 -0.000150 0.000206 -0.000419 101 C 11 X -0.000022 -0.000079 -0.000025 0.000134 0.000085 102 C 11 Y -0.000023 -0.000059 -0.000070 0.000087 0.000053 103 C 11 Z -0.000019 -0.000038 -0.000008 0.000008 0.000009 104 C 11 S -0.001282 -0.005237 0.002639 -0.005297 0.011444 105 C 11 X 0.000679 0.003170 -0.001414 0.003307 -0.007268 106 C 11 Y -0.000361 0.000528 -0.000499 0.000658 -0.000180 107 C 11 Z 0.000304 0.001563 -0.000729 0.001528 -0.003870 108 C 11 XX -0.000040 0.000266 0.000000 0.000012 -0.000449 109 C 11 YY 0.000024 0.000087 0.000036 -0.000032 -0.000200 110 C 11 ZZ 0.000036 0.000153 -0.000015 0.000010 -0.000292 111 C 11 XY -0.000007 -0.000056 -0.000012 0.000031 0.000149 112 C 11 XZ -0.000042 0.000088 0.000005 0.000010 -0.000085 113 C 11 YZ 0.000013 -0.000027 -0.000001 0.000026 0.000028 114 C 12 S 0.000038 -0.000010 0.000094 0.001740 -0.000038 115 C 12 S 0.000266 -0.000065 0.000263 -0.000310 -0.000125 116 C 12 X 0.000005 -0.000028 -0.000085 0.000147 0.000128 117 C 12 Y 0.000018 0.000083 0.000043 0.000011 -0.000159 118 C 12 Z -0.000016 -0.000005 -0.000053 0.000034 -0.000006 119 C 12 S -0.001762 0.002376 -0.006380 0.012448 -0.003934 120 C 12 X 0.000573 -0.000791 0.002910 -0.007626 0.002087 121 C 12 Y 0.000224 0.000568 -0.000974 0.001865 -0.000655 122 C 12 Z 0.000544 -0.000387 0.001611 -0.003210 0.000649 123 C 12 XX -0.000036 0.000005 0.000345 -0.000515 -0.000026 124 C 12 YY 0.000015 0.000025 0.000094 -0.000116 -0.000038 125 C 12 ZZ 0.000033 -0.000001 0.000186 -0.000309 -0.000041 126 C 12 XY 0.000044 0.000042 0.000010 -0.000074 -0.000