----- GAMESS execution script 'rungms' ----- This job is running on host chemcompute-node-0.novalocal under operating system Linux at Tue May 11 00:18:12 UTC 2021 SLURM has assigned the following compute nodes to this run: chemcompute-node-0 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda1 62903276 15239164 47664112 25% / GAMESS temporary binary files will be written to /scratch/253864 GAMESS supplementary output files will be written to /data/slurm/282421 Copying input file 282421.inp to your run's scratch directory... The generated host list is chemcompute-node-0.novalocal Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /data/gamess-2019R1-ddi/gamess.00.x 282421 ****************************************************** * GAMESS VERSION = 30 JUN 2019 (R1) * * 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) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, COLLEEN BERTONI, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, ANASTASIA GUNINA, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, BUU PHAM, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH UNIVERSITY OF MINNESOTA: YINAN SHU UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO, YUYA NAKAJIMA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV A.N.NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES: IGOR S. GERASIMOV EXECUTION OF GAMESS BEGUN Tue May 11 00:18:13 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! INPUT CARD>! GAMESS Calculation input file INPUT CARD>! INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=HESSIAN INPUT CARD> COORD=UNIQUE MULT=1 INPUT CARD> ICHARG=0 INPUT CARD> MOLPLT=.FALSE. PLTORB=.FALSE. $END INPUT CARD> $SYSTEM TIMLIM=2879 MWORDS=250 $END INPUT CARD> INPUT CARD> $FORCE METHOD=SEMINUM NVIB=2 $END INPUT CARD> $STATPT OPTTOL=0.0005 NSTEP=999 $END INPUT CARD> $STATPT IHREP=20 HSSEND=.TRUE. $END INPUT CARD> INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 INPUT CARD> NDFUNC=1 NPFUNC=0 $END INPUT CARD> INPUT CARD> $SCF DIRSCF=.T. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> INPUT CARD> $DATA INPUT CARD> INPUT CARD> C1 INPUT CARD>O 8.0 -1.15167 0.27184 -0.01480 INPUT CARD>C 6.0 -0.01448 -0.58512 -0.01837 INPUT CARD>C 6.0 1.25628 0.24314 -0.01929 INPUT CARD>H 1.0 -0.06146 -1.23385 0.86135 INPUT CARD>H 1.0 -0.06350 -1.21383 -0.91174 INPUT CARD>H 1.0 2.14241 -0.39786 -0.03697 INPUT CARD>H 1.0 1.28208 0.90684 -0.88848 INPUT CARD>H 1.0 1.30152 0.88119 0.86825 INPUT CARD>H 1.0 -1.10923 0.81518 0.79088 INPUT CARD> $END 250000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 -2.1763407283 0.5137031125 -0.0279679446 C 6.0 -0.0273632323 -1.1057164699 -0.0347142664 C 6.0 2.3740249639 0.4594679767 -0.0364528143 H 1.0 -0.1161425592 -2.3316384100 1.6277154795 H 1.0 -0.1199976002 -2.2938060957 -1.7229387720 H 1.0 4.0485678534 -0.7518463815 -0.0698631698 H 1.0 2.4227798943 1.7136791147 -1.6789837456 H 1.0 2.4595161675 1.6652076431 1.6407545888 H 1.0 -2.0961407574 1.5404668307 1.4945464892 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 H 5 H 1 O 0.0000000 1.4239362 * 2.4081252 * 2.0550667 * 2.0483727 * 2 C 1.4239362 * 0.0000000 1.5168541 * 1.0940590 * 1.0935215 * 3 C 2.4081252 * 1.5168541 * 0.0000000 2.1664406 * 2.1589460 * 4 H 2.0550667 * 1.0940590 * 2.1664406 * 0.0000000 1.7732042 * 5 H 2.0483727 * 1.0935215 * 2.1589460 * 1.7732042 * 0.0000000 6 H 3.3615402 2.1650835 * 1.0938098 * 2.5224792 * 2.5093960 * 7 H 2.6626455 * 2.1596536 * 1.0939171 * 3.0740134 2.5116464 * 8 H 2.6775410 * 2.1605592 * 1.0940209 * 2.5161789 * 3.0693245 9 H 0.9726972 * 1.9529985 * 2.5650035 * 2.3024578 * 2.8476916 * 6 H 7 H 8 H 9 H 1 O 3.3615402 2.6626455 * 2.6775410 * 0.9726972 * 2 C 2.1650835 * 2.1596536 * 2.1605592 * 1.9529985 * 3 C 1.0938098 * 1.0939171 * 1.0940209 * 2.5650035 * 4 H 2.5224792 * 3.0740134 2.5161789 * 2.3024578 * 5 H 2.5093960 * 2.5116464 * 3.0693245 2.8476916 * 6 H 0.0000000 1.7797413 * 1.7783386 * 3.5679076 7 H 1.7797413 * 0.0000000 1.7570248 * 2.9235278 * 8 H 1.7783386 * 1.7570248 * 0.0000000 2.4128943 * 9 H 3.5679076 2.9235278 * 2.4128943 * 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 PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) O 1 S 1 5484.6716600 0.001831074430 1 S 2 825.2349460 0.013950172200 1 S 3 188.0469580 0.068445078098 1 S 4 52.9645000 0.232714335992 1 S 5 16.8975704 0.470192897984 1 S 6 5.7996353 0.358520852987 2 L 7 15.5396162 -0.110777549525 0.070874268231 2 L 8 3.5999336 -0.148026262701 0.339752839147 2 L 9 1.0137618 1.130767015354 0.727158577316 3 L 10 0.2700058 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 C 5 S 12 3047.5248800 0.001834737132 5 S 13 457.3695180 0.014037322813 5 S 14 103.9486850 0.068842622264 5 S 15 29.2101553 0.232184443216 5 S 16 9.2866630 0.467941348435 5 S 17 3.1639270 0.362311985337 6 L 18 7.8682723 -0.119332419775 0.068999066591 6 L 19 1.8812885 -0.160854151696 0.316423960957 6 L 20 0.5442493 1.143456437840 0.744308290898 7 L 21 0.1687145 1.000000000000 1.000000000000 8 D 22 0.8000000 1.000000000000 C 9 S 23 3047.5248800 0.001834737132 9 S 24 457.3695180 0.014037322813 9 S 25 103.9486850 0.068842622264 9 S 26 29.2101553 0.232184443216 9 S 27 9.2866630 0.467941348435 9 S 28 3.1639270 0.362311985337 10 L 29 7.8682723 -0.119332419775 0.068999066591 10 L 30 1.8812885 -0.160854151696 0.316423960957 10 L 31 0.5442493 1.143456437840 0.744308290898 11 L 32 0.1687145 1.000000000000 1.000000000000 12 D 33 0.8000000 1.000000000000 H 13 S 34 18.7311370 0.033494604338 13 S 35 2.8253944 0.234726953484 13 S 36 0.6401217 0.813757326146 14 S 37 0.1612778 1.000000000000 H 15 S 38 18.7311370 0.033494604338 15 S 39 2.8253944 0.234726953484 15 S 40 0.6401217 0.813757326146 16 S 41 0.1612778 1.000000000000 H 17 S 42 18.7311370 0.033494604338 17 S 43 2.8253944 0.234726953484 17 S 44 0.6401217 0.813757326146 18 S 45 0.1612778 1.000000000000 H 19 S 46 18.7311370 0.033494604338 19 S 47 2.8253944 0.234726953484 19 S 48 0.6401217 0.813757326146 20 S 49 0.1612778 1.000000000000 H 21 S 50 18.7311370 0.033494604338 21 S 51 2.8253944 0.234726953484 21 S 52 0.6401217 0.813757326146 22 S 53 0.1612778 1.000000000000 H 23 S 54 18.7311370 0.033494604338 23 S 55 2.8253944 0.234726953484 23 S 56 0.6401217 0.813757326146 24 S 57 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 24 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 57 NUMBER OF ELECTRONS = 26 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 13 NUMBER OF OCCUPIED ORBITALS (BETA ) = 13 TOTAL NUMBER OF ATOMS = 9 THE NUCLEAR REPULSION ENERGY IS 81.9186240699 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 200 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 250000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 250000000 WORDS. TIMLIM= 2879.00 MINUTES, OR 2.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 57 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 57 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=SEMINUM NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T HSSTYP=GENERAL THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 * * * EFFICIENCY NOTE * * * THIS CALCULATION CAN BE RUN WITH DIFFERENTIATION METHOD=ANALYTIC THIS MIGHT BE MORE ACCURATE AND/OR FASTER THAN YOUR CHOICE, BUT THE REQUESTED CALCULATION METHOD=SEMINUM IS PROCEEDING. 1 ATOM 0 ------------------- COORD 0 NUCLEAR COORDINATES ------------------- VIB 0 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 32010 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 13 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 71.43% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 81.9186240699 MAXIT = 200 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 SOSCF WILL OPTIMIZE 572 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 71825 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 1652 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -153.6284911942 -153.6284911942 0.264775087 0.000000000 1329360 920 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0450357058 -0.4165445116 0.080233669 0.040341518 1329074 1099 3 2 0 -154.0697411960 -0.0247054901 0.034197095 0.012540129 1327924 1437 4 3 0 -154.0734809895 -0.0037397936 0.005138851 0.002731666 1326248 1797 5 4 0 -154.0735852119 -0.0001042223 0.002215781 0.001496481 1321800 2427 6 5 0 -154.0736056248 -0.0000204129 0.000457649 0.000228286 1315792 2998 7 6 0 -154.0736067270 -0.0000011022 0.000214982 0.000046227 1307116 3998 8 7 0 -154.0736068164 -0.0000000894 0.000049254 0.000011450 1296639 4857 9 8 0 -154.0736068216 -0.0000000052 0.000014527 0.000003940 1279795 6212 10 9 0 -154.0736068221 -0.0000000005 0.000003003 0.000000817 1266699 7291 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736068221 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5549 -11.2748 -11.2191 -1.3484 -1.0108 A A A A A 1 O 1 S 0.994657 -0.000167 -0.000039 -0.201450 0.056123 2 O 1 S 0.021159 0.000039 -0.000228 0.453147 -0.126140 3 O 1 X 0.000895 0.000104 -0.000083 0.064090 0.064404 4 O 1 Y -0.000022 -0.000046 -0.000010 -0.006333 -0.053636 5 O 1 Z 0.000932 0.000042 -0.000009 0.056015 -0.036912 6 O 1 S 0.003937 0.002007 0.000589 0.430921 -0.162705 7 O 1 X -0.000432 0.000135 0.000202 0.038111 0.028511 8 O 1 Y 0.000004 -0.000108 0.000035 -0.003035 -0.027888 9 O 1 Z -0.000460 -0.000155 0.000088 0.033931 -0.021664 10 O 1 XX -0.004058 -0.000523 -0.000022 0.010236 0.007994 11 O 1 YY -0.004031 -0.000362 -0.000118 0.009770 -0.001325 12 O 1 ZZ -0.004028 -0.000020 -0.000207 0.015495 -0.008335 13 O 1 XY 0.000164 0.000441 0.000030 -0.007054 -0.005036 14 O 1 XZ -0.000037 0.000005 0.000006 0.003967 0.000868 15 O 1 YZ -0.000123 -0.000040 0.000028 0.011233 -0.006460 16 C 2 S -0.000023 0.995869 -0.005792 -0.071619 -0.118380 17 C 2 S 0.000221 0.027560 -0.000055 0.132366 0.229359 18 C 2 X -0.000297 -0.000494 0.000069 -0.071002 0.105380 19 C 2 Y 0.000212 0.000511 -0.000028 0.060172 0.011281 20 C 2 Z -0.000032 0.000040 -0.000003 0.004378 -0.003976 21 C 2 S 0.000176 -0.014656 0.003510 0.047538 0.192988 22 C 2 X 0.000261 -0.000935 0.001459 -0.000312 0.028504 23 C 2 Y 0.000047 -0.000572 0.000842 -0.000353 -0.003683 24 C 2 Z 0.000354 -0.000003 -0.000012 0.003755 0.005956 25 C 2 XX 0.000019 -0.001508 -0.000385 0.011916 0.003797 26 C 2 YY -0.000003 -0.001529 -0.000269 0.006075 0.003097 27 C 2 ZZ -0.000071 -0.001495 -0.000093 -0.004830 0.005147 28 C 2 XY -0.000049 -0.000097 -0.000157 -0.016781 0.014215 29 C 2 XZ -0.000014 -0.000007 0.000005 -0.001079 0.000781 30 C 2 YZ -0.000005 0.000020 -0.000004 0.001081 0.000091 31 C 3 S -0.000001 0.005476 0.995706 -0.016745 -0.157222 32 C 3 S 0.000039 0.000130 0.028519 0.031144 0.292463 33 C 3 X 0.000049 -0.000022 -0.000030 -0.022354 -0.040987 34 C 3 Y -0.000006 -0.000025 0.000003 -0.006590 -0.032425 35 C 3 Z 0.000011 -0.000002 0.000056 0.000682 0.000936 36 C 3 S -0.000169 0.004168 -0.014931 0.018264 0.266409 37 C 3 X 0.000051 -0.001796 0.000601 -0.005750 -0.001189 38 C 3 Y 0.000136 -0.001056 0.000187 -0.001856 -0.004665 39 C 3 Z -0.000161 0.000024 -0.000040 -0.000843 -0.000965 40 C 3 XX -0.000062 -0.000370 -0.001856 0.004287 0.009074 41 C 3 YY -0.000021 -0.000233 -0.001872 0.000798 0.007913 42 C 3 ZZ -0.000015 -0.000144 -0.001874 -0.000063 0.005233 43 C 3 XY -0.000003 -0.000161 -0.000021 0.002897 0.003091 44 C 3 XZ 0.000015 0.000002 -0.000003 -0.000132 -0.000175 45 C 3 YZ 0.000005 -0.000001 -0.000003 0.000075 0.000190 46 H 4 S -0.000069 0.000164 -0.000135 0.026010 0.072523 47 H 4 S -0.000153 0.002567 0.000033 0.002098 0.011126 48 H 5 S 0.000028 0.000166 -0.000135 0.024940 0.075298 49 H 5 S 0.000069 0.002558 0.000026 0.005282 0.017187 50 H 6 S 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0.022031 -0.203732 26 C 2 YY 0.176227 -0.102950 -0.167945 0.078247 -0.203256 27 C 2 ZZ -0.124140 -0.069707 0.228811 -0.104286 0.397193 28 C 2 XY -0.142011 0.249762 0.148100 0.005052 -0.464708 29 C 2 XZ -0.276280 0.001501 -0.041871 0.237264 0.061198 30 C 2 YZ 0.076561 0.048135 -0.122129 -0.285092 0.002602 31 C 3 S 0.005144 0.041042 -0.023564 0.005134 -0.016575 32 C 3 S -0.012360 0.129244 -0.447466 0.045540 0.409224 33 C 3 X 0.160362 0.163973 0.113866 0.008137 -0.238186 34 C 3 Y -0.066014 0.046966 -0.049234 0.013373 -0.103150 35 C 3 Z 0.054395 0.007294 0.003679 0.051400 0.003128 36 C 3 S -0.721802 -1.380647 1.278928 -0.235699 -0.167005 37 C 3 X 0.142993 0.152695 -0.670236 0.104584 0.193705 38 C 3 Y 0.482757 0.448722 0.321751 -0.057678 0.301234 39 C 3 Z -0.020756 0.026524 -0.131561 -0.852637 -0.063831 40 C 3 XX 0.016325 0.298940 0.296500 -0.018525 -0.244274 41 C 3 YY -0.142260 -0.476939 -0.558390 0.116460 -0.236023 42 C 3 ZZ 0.118378 0.161720 0.271224 -0.108668 0.507234 43 C 3 XY -0.069485 0.112626 -0.013357 0.017869 -0.449696 44 C 3 XZ 0.242028 0.023501 0.097088 0.807804 0.089389 45 C 3 YZ 0.052841 0.009742 -0.036393 -0.098273 -0.016910 46 H 4 S -0.355633 -0.006258 -0.144083 -0.457719 -0.157541 47 H 4 S -0.322042 -0.024097 -0.123658 -0.348285 0.035844 48 H 5 S -0.314860 -0.084743 0.133117 0.492727 -0.143196 49 H 5 S -0.299988 -0.107977 0.107226 0.344092 0.063479 50 H 6 S 0.026116 0.230385 0.006703 -0.002616 -0.059321 51 H 6 S 0.260535 0.156060 0.145072 -0.023408 0.056434 52 H 7 S 0.027814 0.147952 -0.157563 -0.131970 -0.236616 53 H 7 S -0.133321 -0.011324 -0.270440 -0.197287 0.048460 54 H 8 S -0.059785 0.131623 -0.117047 0.218943 -0.197857 55 H 8 S -0.140397 -0.033107 -0.189343 0.259319 0.080478 56 H 9 S 0.344926 -0.020123 0.088812 0.088190 -0.095676 57 H 9 S 0.105868 0.005806 0.051937 -0.030023 0.003335 46 47 48 49 50 2.4194 2.4661 2.5481 2.6225 2.7095 A A A A A 1 O 1 S -0.015277 -0.023676 -0.012358 -0.039688 0.015717 2 O 1 S 0.270293 -0.269441 0.321148 -0.411477 0.187512 3 O 1 X 0.207250 -0.059117 0.171238 -0.046369 0.027678 4 O 1 Y -0.248073 0.047200 -0.120911 -0.007092 0.012546 5 O 1 Z -0.030704 -0.126604 -0.005484 -0.040108 0.042933 6 O 1 S -0.154733 0.813787 -0.553798 1.318140 -0.571812 7 O 1 X -0.113047 0.238011 -0.296593 0.408907 -0.180351 8 O 1 Y 0.368674 -0.023361 0.151960 0.065769 -0.071204 9 O 1 Z 0.130379 0.531924 0.020412 0.426171 -0.314637 10 O 1 XX 0.228775 -0.177717 -0.292545 -0.166590 -0.022977 11 O 1 YY -0.261856 -0.147548 0.306612 -0.236359 0.141582 12 O 1 ZZ 0.150181 0.129170 0.027564 0.144461 -0.008933 13 O 1 XY 0.403522 -0.195940 0.094633 -0.166980 0.080403 14 O 1 XZ 0.111711 0.520324 0.028564 0.016829 -0.547517 15 O 1 YZ 0.020687 -0.095020 -0.031805 0.403763 0.056460 16 C 2 S -0.010321 0.020275 -0.025017 0.031001 -0.013800 17 C 2 S 0.147975 0.052057 0.055226 0.083922 -0.006449 18 C 2 X -0.224953 0.056308 0.003506 0.067041 -0.030324 19 C 2 Y 0.070660 -0.058831 0.093125 -0.108942 0.074049 20 C 2 Z -0.014511 -0.107676 -0.009990 0.009369 -0.078273 21 C 2 S 0.270984 -0.704124 0.686511 -1.011745 0.408401 22 C 2 X 0.055826 0.002702 0.026426 -0.002789 0.074210 23 C 2 Y -0.511374 -0.165417 0.302524 -0.364411 0.205083 24 C 2 Z -0.083807 -0.453416 -0.059642 -0.316079 0.069011 25 C 2 XX -0.299706 0.096783 -0.394567 -0.005681 -0.035039 26 C 2 YY -0.307776 -0.055048 0.212195 -0.137285 0.139392 27 C 2 ZZ 0.696805 -0.056038 0.237028 0.158301 -0.101239 28 C 2 XY 0.362091 -0.017127 0.226791 0.046158 0.020343 29 C 2 XZ 0.131106 0.597818 0.040706 0.284479 -0.271864 30 C 2 YZ 0.017289 0.284359 0.045259 0.408615 0.944472 31 C 3 S 0.000935 -0.003857 0.009230 -0.006138 0.005623 32 C 3 S 0.131588 -0.083711 0.047707 -0.004280 -0.019718 33 C 3 X -0.086836 -0.006723 0.113740 -0.060206 0.036368 34 C 3 Y 0.032966 0.005761 -0.110635 -0.014334 0.020686 35 C 3 Z -0.011834 -0.108025 -0.013619 0.081912 -0.070139 36 C 3 S -0.108833 0.348991 -0.389465 0.391733 -0.202401 37 C 3 X -0.119095 -0.141415 0.481081 -0.125481 0.078473 38 C 3 Y 0.189475 -0.114114 -0.216197 -0.235811 0.148129 39 C 3 Z -0.035021 -0.225649 -0.006427 0.302988 -0.083951 40 C 3 XX -0.274100 0.136216 0.298849 0.202325 -0.200601 41 C 3 YY 0.047659 -0.063853 0.312507 -0.081756 0.080153 42 C 3 ZZ 0.200375 -0.062413 -0.585388 -0.127228 0.138723 43 C 3 XY 0.264855 0.020034 -0.672380 0.034358 0.022011 44 C 3 XZ 0.063299 0.241509 -0.007723 0.239330 0.168252 45 C 3 YZ -0.071195 -0.547525 -0.027168 0.821067 -0.271389 46 H 4 S -0.327901 0.410351 -0.158006 0.280970 0.449398 47 H 4 S -0.020770 0.090022 0.057606 0.029311 -0.202015 48 H 5 S -0.411887 -0.205505 -0.243390 -0.213090 -0.449799 49 H 5 S -0.053267 -0.060789 0.042264 0.030116 0.213784 50 H 6 S 0.324629 -0.036354 -0.671514 -0.079949 0.097225 51 H 6 S -0.033699 -0.026076 0.054286 -0.067275 0.008405 52 H 7 S -0.169692 -0.357549 0.249422 0.545111 -0.236404 53 H 7 S 0.047544 0.021318 -0.014704 -0.048691 0.014235 54 H 8 S -0.070051 0.396361 0.311925 -0.412646 0.099195 55 H 8 S 0.049248 -0.031675 -0.042491 0.110812 -0.052228 56 H 9 S -0.107499 -0.352656 -0.027887 -0.632391 0.203833 57 H 9 S -0.003852 -0.012316 0.055867 -0.023238 0.086811 51 52 53 54 55 2.7533 2.8534 2.9776 3.1875 4.1472 A A A A A 1 O 1 S 0.042127 -0.033187 -0.000484 -0.062516 -0.502348 2 O 1 S 0.388129 -0.358829 0.025022 -0.603678 0.008133 3 O 1 X 0.082235 0.016999 0.013196 0.020000 -0.142850 4 O 1 Y -0.000638 -0.006088 -0.045282 0.016498 0.055739 5 O 1 Z -0.024599 -0.029108 -0.006781 0.043536 -0.067556 6 O 1 S -1.312864 1.115085 -0.111393 2.113621 4.717239 7 O 1 X -0.573572 0.165845 -0.050461 1.100706 0.640478 8 O 1 Y -0.027155 0.004319 0.266631 -1.016001 -0.316195 9 O 1 Z -0.095480 0.463226 0.096147 -0.264137 0.217396 10 O 1 XX -0.162487 -0.607492 0.220180 0.544903 -1.587661 11 O 1 YY 0.405755 0.171115 -0.366464 -0.023993 -1.642345 12 O 1 ZZ 0.047501 0.304765 0.164959 -0.755838 -1.710104 13 O 1 XY 0.134249 -0.226424 0.199668 -0.934875 -0.142576 14 O 1 XZ 0.142320 0.098675 -0.000655 -0.042093 0.001533 15 O 1 YZ -0.599121 0.672550 0.136148 -0.177872 0.038760 16 C 2 S -0.048842 0.004093 -0.066483 0.055613 -0.069428 17 C 2 S -0.019932 0.120712 0.102820 -0.299579 0.608372 18 C 2 X -0.036231 0.137379 0.196556 0.690236 0.023593 19 C 2 Y 0.219577 0.038070 0.232559 -0.426409 -0.018035 20 C 2 Z -0.019367 0.036108 0.006112 -0.003286 -0.023176 21 C 2 S 1.350933 -0.392510 1.375015 -1.518094 -1.160780 22 C 2 X 0.213502 0.388739 0.453331 0.791979 0.549722 23 C 2 Y 0.689256 0.153981 0.309207 -0.462043 -0.365397 24 C 2 Z -0.136915 -0.086401 -0.018155 0.072486 0.070590 25 C 2 XX -0.043527 -0.264184 0.796208 -0.360850 -0.216004 26 C 2 YY 0.425111 0.441478 -0.403848 -0.017943 -0.267539 27 C 2 ZZ -0.408010 -0.162077 -0.523554 0.415012 -0.307322 28 C 2 XY 0.115072 0.308180 0.545577 0.856564 -0.044501 29 C 2 XZ 0.405889 -0.168889 -0.033944 -0.000109 0.017958 30 C 2 YZ 0.036299 -0.197489 -0.009120 0.029205 -0.017893 31 C 3 S 0.024002 0.019782 0.060739 0.013472 -0.015983 32 C 3 S -0.074332 -0.060068 -0.025861 -0.004617 0.237035 33 C 3 X 0.168093 0.070491 0.277845 0.042060 -0.080676 34 C 3 Y 0.069000 0.063645 0.214973 0.052871 -0.003044 35 C 3 Z 0.034439 -0.004875 -0.001060 -0.000202 0.007630 36 C 3 S -0.742070 -0.259143 -1.151952 -0.016590 0.004987 37 C 3 X 0.271955 0.148574 0.644536 0.069114 0.045896 38 C 3 Y 0.421829 0.114932 0.338140 0.065076 -0.053688 39 C 3 Z 0.115461 0.012359 0.002865 -0.024754 -0.056694 40 C 3 XX -0.571784 -0.496068 -0.224319 -0.175792 -0.095035 41 C 3 YY 0.217500 0.252522 -0.058344 0.066634 -0.097406 42 C 3 ZZ 0.428852 0.325619 0.394600 0.112875 -0.038219 43 C 3 XY -0.043761 0.077741 -0.785282 -0.112971 0.057136 44 C 3 XZ 0.134735 -0.095078 -0.012321 0.013456 0.001138 45 C 3 YZ 0.422720 -0.178181 -0.019040 0.004565 0.011185 46 H 4 S 0.082203 -0.055345 0.118739 -0.015915 0.113843 47 H 4 S 0.048736 0.200902 -0.097744 0.106770 0.007958 48 H 5 S -0.057837 0.155946 0.130706 -0.023568 0.146807 49 H 5 S 0.004249 0.055062 -0.113483 0.158772 0.050187 50 H 6 S 0.210149 0.194126 -0.181915 0.011289 0.053826 51 H 6 S 0.062435 -0.097741 0.033173 -0.107956 -0.141146 52 H 7 S 0.050296 -0.233612 -0.044711 -0.034754 0.029253 53 H 7 S -0.093125 0.092367 0.040070 0.022702 -0.009803 54 H 8 S -0.423720 -0.056153 -0.026202 -0.025148 -0.008203 55 H 8 S 0.047684 -0.012047 0.027413 0.020604 0.134229 56 H 9 S 0.489388 -0.893290 -0.183639 0.337178 0.070453 57 H 9 S -0.069592 0.031216 -0.003424 0.108889 -0.539017 56 57 4.5985 4.8184 A A 1 O 1 S 0.083365 0.042684 2 O 1 S 0.048701 -0.045466 3 O 1 X 0.090557 0.055616 4 O 1 Y -0.047492 -0.049929 5 O 1 Z 0.011577 0.001437 6 O 1 S -1.013497 -0.561815 7 O 1 X -0.106997 0.029199 8 O 1 Y -0.009659 -0.008585 9 O 1 Z -0.050079 -0.000449 10 O 1 XX 0.364205 0.314371 11 O 1 YY 0.338394 0.221274 12 O 1 ZZ 0.259806 0.061729 13 O 1 XY -0.145279 -0.155164 14 O 1 XZ -0.003035 -0.000924 15 O 1 YZ -0.014205 0.003129 16 C 2 S -0.308644 -0.379615 17 C 2 S 1.764984 2.188802 18 C 2 X 0.093252 -0.022817 19 C 2 Y -0.002647 -0.128366 20 C 2 Z 0.004938 0.001913 21 C 2 S 1.376961 2.478080 22 C 2 X -0.092714 0.250493 23 C 2 Y -0.015798 0.088429 24 C 2 Z -0.012122 -0.012053 25 C 2 XX -1.138204 -1.691380 26 C 2 YY -1.149375 -1.542474 27 C 2 ZZ -1.199442 -1.400812 28 C 2 XY 0.167656 -0.048245 29 C 2 XZ -0.003786 0.000177 30 C 2 YZ 0.005065 0.001452 31 C 3 S -0.379777 0.316160 32 C 3 S 2.246539 -1.821379 33 C 3 X -0.004089 -0.111480 34 C 3 Y -0.020850 -0.066156 35 C 3 Z -0.000920 0.000002 36 C 3 S 1.545134 -2.288324 37 C 3 X 0.117309 0.253913 38 C 3 Y 0.121927 0.121608 39 C 3 Z 0.007982 0.002225 40 C 3 XX -1.394688 1.374938 41 C 3 YY -1.430051 1.261431 42 C 3 ZZ -1.478624 1.164046 43 C 3 XY 0.062989 0.150384 44 C 3 XZ 0.000019 -0.000807 45 C 3 YZ -0.001710 -0.000669 46 H 4 S 0.085576 0.042690 47 H 4 S -0.341263 -0.422091 48 H 5 S 0.079667 0.038627 49 H 5 S -0.350499 -0.429673 50 H 6 S 0.111189 -0.036412 51 H 6 S -0.363093 0.312813 52 H 7 S 0.108966 -0.022568 53 H 7 S -0.407065 0.334246 54 H 8 S 0.115540 -0.021134 55 H 8 S -0.429840 0.329220 56 H 9 S 0.014277 -0.007661 57 H 9 S 0.088919 0.013582 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 96.64% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -371.7044457814 TWO ELECTRON ENERGY = 135.7122148893 NUCLEAR REPULSION ENERGY = 81.9186240699 ------------------ TOTAL ENERGY = -154.0736068221 ELECTRON-ELECTRON POTENTIAL ENERGY = 135.7122148893 NUCLEUS-ELECTRON POTENTIAL ENERGY = -525.4597550323 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 81.9186240699 ------------------ TOTAL POTENTIAL ENERGY = -307.8289160731 TOTAL KINETIC ENERGY = 153.7553092509 VIRIAL RATIO (V/T) = 2.0020701566 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000006 0.000151 0.000004 1.634988 0.154154 2 0.000005 1.997818 0.000800 0.223493 0.587347 3 -0.000003 0.000977 1.997652 0.020876 0.906211 4 -0.000004 0.000518 0.000001 0.006313 0.042874 5 0.000002 0.000516 0.000001 0.007273 0.050410 6 0.000000 0.000002 0.000494 0.000061 0.082225 7 -0.000001 0.000003 0.000520 0.000760 0.074464 8 0.000000 0.000001 0.000530 0.001612 0.080302 9 -0.000005 0.000014 -0.000001 0.104624 0.022011 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.293377 0.793257 0.572589 0.656541 0.417534 2 0.611829 0.533160 0.539387 0.438417 0.171207 3 0.485925 0.145593 0.411186 0.507985 0.806004 4 0.122749 0.226406 0.001356 0.082437 0.022070 5 0.147592 0.020046 0.194669 0.028106 0.019527 6 0.078307 0.000020 0.156652 0.109017 0.066881 7 0.089470 0.072761 0.001102 0.012111 0.459531 8 0.104515 0.004885 0.105460 0.096040 0.010335 9 0.066236 0.203872 0.017598 0.069345 0.026912 11 12 13 2.000000 2.000000 2.000000 1 0.412633 0.580807 1.222368 2 0.191883 0.440306 0.255219 3 0.673641 0.294058 0.248916 4 0.008390 0.145743 0.198534 5 0.109979 0.249834 0.000519 6 0.258456 0.049745 0.039904 7 0.000285 0.076541 0.034387 8 0.341222 0.107706 0.000141 9 0.003511 0.055260 0.000012 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99536 1.97725 2 O 1 S 0.89748 0.70948 3 O 1 X 0.97015 0.93279 4 O 1 Y 0.95586 0.91577 5 O 1 Z 0.95730 0.91545 6 O 1 S 0.93015 0.46052 7 O 1 X 0.66485 0.68451 8 O 1 Y 0.64037 0.67182 9 O 1 Z 0.65805 0.69400 10 O 1 XX 0.01260 0.17758 11 O 1 YY 0.01519 0.18032 12 O 1 ZZ 0.02322 0.18530 13 O 1 XY 0.00623 0.00793 14 O 1 XZ 0.00284 0.00491 15 O 1 YZ 0.00877 0.01402 16 C 2 S 1.99672 1.97923 17 C 2 S 0.63839 0.34517 18 C 2 X 0.59383 0.53969 19 C 2 Y 0.64386 0.58240 20 C 2 Z 0.72274 0.64504 21 C 2 S 0.54808 0.30985 22 C 2 X 0.13950 0.29597 23 C 2 Y 0.23500 0.37407 24 C 2 Z 0.36813 0.47029 25 C 2 XX 0.01773 0.15925 26 C 2 YY 0.01330 0.15035 27 C 2 ZZ 0.02300 0.15723 28 C 2 XY 0.02257 0.03763 29 C 2 XZ 0.00549 0.01172 30 C 2 YZ 0.02253 0.03826 31 C 3 S 1.99661 1.98089 32 C 3 S 0.62931 0.35277 33 C 3 X 0.68940 0.62677 34 C 3 Y 0.68510 0.62089 35 C 3 Z 0.68976 0.62406 36 C 3 S 0.65347 0.33363 37 C 3 X 0.30450 0.42621 38 C 3 Y 0.36898 0.47673 39 C 3 Z 0.40184 0.50407 40 C 3 XX 0.01611 0.15579 41 C 3 YY 0.01243 0.14828 42 C 3 ZZ 0.01953 0.15604 43 C 3 XY 0.01398 0.02088 44 C 3 XZ 0.00140 0.00326 45 C 3 YZ 0.01660 0.02580 46 H 4 S 0.53898 0.51115 47 H 4 S 0.31841 0.36154 48 H 5 S 0.53374 0.50316 49 H 5 S 0.29474 0.34817 50 H 6 S 0.52336 0.48837 51 H 6 S 0.31840 0.36071 52 H 7 S 0.52120 0.48778 53 H 7 S 0.30074 0.35467 54 H 8 S 0.52594 0.49268 55 H 8 S 0.32681 0.36517 56 H 9 S 0.46181 0.43141 57 H 9 S 0.10757 0.21128 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 8.3915388 2 0.2140209 4.7555987 3 -0.0556588 0.3451462 5.1627596 4 -0.0398069 0.4014916 -0.0526330 0.5891989 5 -0.0333634 0.4052835 -0.0439878 -0.0371959 0.5331213 6 0.0035191 -0.0336124 0.3730111 0.0010440 -0.0005498 7 0.0016756 -0.0339403 0.3881278 0.0045498 -0.0043709 8 -0.0010131 -0.0365730 0.3864647 -0.0046143 0.0041907 9 0.2574962 -0.0265444 -0.0042088 -0.0046449 0.0053451 6 7 8 9 6 0.5463000 7 -0.0231772 0.5206975 8 -0.0247453 -0.0311725 0.5560320 9 -0.0000257 -0.0004548 0.0041803 0.3382463 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.738408 -0.738408 8.531653 -0.531653 2 C 5.990871 0.009129 6.096175 -0.096175 3 C 6.499021 -0.499021 6.456078 -0.456078 4 H 0.857389 0.142611 0.872683 0.127317 5 H 0.828473 0.171527 0.851338 0.148662 6 H 0.841764 0.158236 0.849083 0.150917 7 H 0.821935 0.178065 0.842451 0.157549 8 H 0.852749 0.147251 0.857849 0.142151 9 H 0.569389 0.430611 0.642689 0.357311 ------------------------------- 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 1.424 0.865 1 9 0.973 0.774 2 3 1.517 0.970 2 4 1.094 0.956 2 5 1.094 0.955 3 6 1.094 0.953 3 7 1.094 0.953 3 8 1.094 0.960 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.633 1.633 0.000 2 C 3.716 3.716 0.000 3 C 3.799 3.799 0.000 4 H 0.928 0.928 0.000 5 H 0.929 0.929 0.000 6 H 0.934 0.934 -0.000 7 H 0.929 0.929 0.000 8 H 0.938 0.938 0.000 9 H 0.783 0.783 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000005 0.000003 -0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.428962 -0.057331 1.253009 1.901381 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 95.87% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 96.72% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 95879 WORDS. USING 1071399 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 1031/ 2876 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 41042 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.34 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 96.82% THE VIB 0 GRADIENT RMS = 7.66947464E-03 THE VIB 0 GEOMETRY GRADIENT IS UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008124193 -0.003763696 -0.016859406 2 C 0.010215704 -0.007614624 -0.004146475 3 C -0.007604542 -0.002463683 0.002212238 4 H -0.003132461 -0.000185173 0.005567993 5 H 0.004003209 -0.006388603 -0.006663094 6 H 0.003435684 -0.004668513 -0.000889207 7 H 0.000343245 0.005705259 -0.004011780 8 H -0.001412764 0.004538776 0.002522870 9 H 0.002276118 0.014840257 0.022266862 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -154.0736068221 -8.124192697E-03-3.763695594E-03-1.685940644E-02 1.021570364E-02-7.614624053E-03 -4.146474846E-03-7.604542291E-03-2.463683341E-03 2.212237524E-03-3.132460792E-03 -1.851732873E-04 5.567993058E-03 4.003208820E-03-6.388602915E-03-6.663093774E-03 3.435683797E-03-4.668513491E-03-8.892072321E-04 3.432453727E-04 5.705259331E-03 -4.011780030E-03-1.412763918E-03 4.538775870E-03 2.522869621E-03 2.276118072E-03 1.484025748E-02 2.226686212E-02 1.428962449E+00-5.733125646E-02 1.253008530E+00 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.166341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 96.86% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 97.48% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736608490 -154.0736608490 0.001131012 0.000000000 1329561 932 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736712374 -0.0000103884 0.000311034 0.000186866 1313141 3623 3 2 0 -154.0736721367 -0.0000008993 0.000279633 0.000060918 1302518 4452 4 3 0 -154.0736722874 -0.0000001507 0.000040388 0.000023853 1298036 4896 5 4 0 -154.0736722999 -0.0000000126 0.000028273 0.000006777 1278750 6717 6 5 0 -154.0736723014 -0.0000000014 0.000009068 0.000002491 1267605 7529 7 6 0 -154.0736723016 -0.0000000002 0.000001150 0.000000447 1249018 8684 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736723016 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.74 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.4 SECONDS, CPU UTILIZATION IS 97.45% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.4 SECONDS, CPU UTILIZATION IS 97.46% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.30 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 97.74% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.004963327 -0.005107858 -0.016307542 2 C 0.008255479 -0.006979884 -0.004511201 3 C -0.008097319 -0.002076628 0.002220565 4 H -0.003247720 -0.000017303 0.005523589 5 H 0.003987005 -0.006346052 -0.006629263 6 H 0.003331991 -0.004731232 -0.000890731 7 H 0.000380148 0.005716150 -0.004004652 8 H -0.001374433 0.004550158 0.002511979 9 H 0.001728176 0.014992650 0.022087256 $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -154.0736723016 -4.963326597E-03-5.107857634E-03-1.630754237E-02 8.255479396E-03-6.979884303E-03 -4.511201041E-03-8.097319162E-03-2.076628022E-03 2.220565407E-03-3.247720231E-03 -1.730297643E-05 5.523588915E-03 3.987004547E-03-6.346052487E-03-6.629263035E-03 3.331990602E-03-4.731231582E-03-8.907306744E-04 3.801482608E-04 5.716149516E-03 -4.004651617E-03-1.374432906E-03 4.550157774E-03 2.511978722E-03 1.728176092E-03 1.499264971E-02 2.208725570E-02 1.403716370E+00-5.228332863E-02 1.255274398E+00 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.523703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 97.75% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 97.76% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736155176 -154.0736155176 0.001256075 0.000000000 1329493 945 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736265518 -0.0000110342 0.000322952 0.000146777 1311255 3685 3 2 0 -154.0736275231 -0.0000009714 0.000251741 0.000069402 1301232 4611 4 3 0 -154.0736276893 -0.0000001661 0.000063949 0.000037314 1297128 5008 5 4 0 -154.0736277062 -0.0000000170 0.000025148 0.000008157 1279523 6447 6 5 0 -154.0736277079 -0.0000000017 0.000010776 0.000002916 1266911 7366 7 6 0 -154.0736277081 -0.0000000002 0.000001283 0.000000953 1252390 8322 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736277081 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.65 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 98.20% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 98.20% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 98.36% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.009422899 -0.000416280 -0.014619588 2 C 0.011157134 -0.009046702 -0.004077719 3 C -0.007674190 -0.002372848 0.002188094 4 H -0.002801730 -0.000396302 0.005578983 5 H 0.004250037 -0.006553607 -0.006666829 6 H 0.003403936 -0.004664947 -0.000888956 7 H 0.000359289 0.005732614 -0.004029268 8 H -0.001409720 0.004559948 0.002545254 9 H 0.002138142 0.013158126 0.019970028 $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -154.0736277081 -9.422898591E-03-4.162803946E-04-1.461958786E-02 1.115713376E-02-9.046702453E-03 -4.077718524E-03-7.674190477E-03-2.372848380E-03 2.188094112E-03-2.801729614E-03 -3.963023693E-04 5.578983384E-03 4.250037285E-03-6.553607187E-03-6.666829062E-03 3.403936374E-03-4.664947208E-03-8.889558083E-04 3.592888065E-04 5.732613976E-03 -4.029268166E-03-1.409719647E-03 4.559948136E-03 2.545254022E-03 2.138142106E-03 1.315812588E-02 1.997002790E-02 1.434584509E+00-7.508671712E-02 1.255366845E+00 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.017968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 98.37% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 98.10% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0737407759 -154.0737407759 0.001674088 0.000000000 1330816 939 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0737515546 -0.0000107786 0.000667172 0.000339122 1312221 3747 3 2 0 -154.0737526883 -0.0000011337 0.000345391 0.000144683 1303704 4474 4 3 0 -154.0737529759 -0.0000002876 0.000069753 0.000014759 1294003 5192 5 4 0 -154.0737529849 -0.0000000090 0.000030640 0.000006840 1279665 6378 6 5 0 -154.0737529862 -0.0000000012 0.000005164 0.000001288 1268198 7286 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0737529862 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.63 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.3 SECONDS, CPU UTILIZATION IS 98.38% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.3 SECONDS, CPU UTILIZATION IS 98.38% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.37 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 98.51% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.007560402 -0.001499912 -0.012359013 2 C 0.010240919 -0.007833586 -0.005251502 3 C -0.007611147 -0.002472396 0.002259039 4 H -0.003416922 0.000002938 0.005654026 5 H 0.004314336 -0.006605970 -0.006611880 6 H 0.003436574 -0.004670480 -0.000869274 7 H 0.000331338 0.005685076 -0.004005391 8 H -0.001408334 0.004560948 0.002534252 9 H 0.001673637 0.012833383 0.018649744 $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -154.0737529862 -7.560402107E-03-1.499912256E-03-1.235901280E-02 1.024091933E-02-7.833585539E-03 -5.251502451E-03-7.611146540E-03-2.472396496E-03 2.259039002E-03-3.416921914E-03 2.937524504E-06 5.654026000E-03 4.314336034E-03-6.605970408E-03-6.611880144E-03 3.436573915E-03-4.670479852E-03-8.692744955E-04 3.313380102E-04 5.685076286E-03 -4.005390730E-03-1.408334034E-03 4.560948110E-03 2.534251679E-03 1.673637311E-03 1.283338263E-02 1.864974394E-02 1.431583084E+00-5.534379186E-02 1.243000350E+00 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.017363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 98.51% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 98.72% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0734613347 -154.0734613347 0.001127875 0.000000000 1329281 943 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0734770451 -0.0000157105 0.000416731 0.000186735 1315190 3269 3 2 0 -154.0734782028 -0.0000011577 0.000286478 0.000078333 1304756 4316 4 3 0 -154.0734783666 -0.0000001638 0.000055674 0.000026238 1299700 4764 5 4 0 -154.0734783791 -0.0000000125 0.000016018 0.000006096 1279450 6465 6 5 0 -154.0734783801 -0.0000000010 0.000008804 0.000002535 1266704 7516 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0734783801 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.61 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 98.50% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 98.69% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 5.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 98.59% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.010039184 -0.002827886 -0.016836505 2 C 0.015475239 -0.007295649 -0.004133704 3 C -0.009471472 -0.003320427 0.002203215 4 H -0.003765010 -0.000344355 0.005720672 5 H 0.003355280 -0.006502640 -0.006809109 6 H 0.003255548 -0.004816986 -0.000886999 7 H 0.000342112 0.005725705 -0.004022770 8 H -0.001424212 0.004559026 0.002543453 9 H 0.002271698 0.014823211 0.022221747 $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -154.0734783801 -1.003918440E-02-2.827886106E-03-1.683650500E-02 1.547523881E-02-7.295648648E-03 -4.133703801E-03-9.471471584E-03-3.320426717E-03 2.203214588E-03-3.765010302E-03 -3.443548021E-04 5.720671778E-03 3.355280270E-03-6.502640289E-03-6.809108739E-03 3.255548438E-03-4.816986093E-03-8.869993267E-04 3.421119710E-04 5.725705485E-03 -4.022769820E-03-1.424211588E-03 4.559026116E-03 2.543452978E-03 2.271698389E-03 1.482321105E-02 2.222174734E-02 1.449316344E+00-6.252732751E-02 1.252144965E+00 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.095716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 98.77% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 98.77% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736346884 -154.0736346884 0.001622729 0.000000000 1329314 938 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736504511 -0.0000157627 0.000572184 0.000197451 1314173 3277 3 2 0 -154.0736517468 -0.0000012958 0.000303124 0.000074946 1305413 4153 4 3 0 -154.0736519185 -0.0000001717 0.000073873 0.000026697 1299015 4618 5 4 0 -154.0736519339 -0.0000000154 0.000013415 0.000007382 1279080 6443 6 5 0 -154.0736519350 -0.0000000011 0.000007345 0.000002871 1266971 7331 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736519350 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.64 TOTAL CPU TIME = 6.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 98.74% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 6.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 98.59% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.34 TOTAL CPU TIME = 6.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 98.66% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.007499946 -0.005215585 -0.017075908 2 C 0.010484092 -0.001404901 -0.003899498 3 C -0.008290636 -0.003980876 0.002212672 4 H -0.003285667 -0.001665201 0.006726747 5 H 0.003845359 -0.007832767 -0.007874595 6 H 0.003690039 -0.004510718 -0.000888623 7 H 0.000132604 0.005558348 -0.004019242 8 H -0.001610704 0.004395912 0.002526799 9 H 0.002534860 0.014655789 0.022291646 $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -154.0736519350 -7.499945808E-03-5.215585290E-03-1.707590764E-02 1.048409218E-02-1.404901405E-03 -3.899497684E-03-8.290636417E-03-3.980875620E-03 2.212671898E-03-3.285667220E-03 -1.665201087E-03 6.726747130E-03 3.845359045E-03-7.832767488E-03-7.874594500E-03 3.690038805E-03-4.510717607E-03-8.886227074E-04 1.326035014E-04 5.558347537E-03 -4.019242166E-03-1.610704342E-03 4.395912248E-03 2.526799425E-03 2.534860253E-03 1.465578871E-02 2.229164624E-02 1.424729748E+00-4.148349732E-02 1.251995045E+00 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.024714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 6.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 98.81% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 98.81% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735972280 -154.0735972280 0.001434606 0.000000000 1329787 940 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736113800 -0.0000141521 0.000469326 0.000141041 1313354 3402 3 2 0 -154.0736127457 -0.0000013656 0.000308205 0.000050192 1301696 4351 4 3 0 -154.0736129544 -0.0000002087 0.000027935 0.000009966 1297227 4712 5 4 0 -154.0736129565 -0.0000000021 0.000011611 0.000004134 1272132 6898 6 5 0 -154.0736129569 -0.0000000004 0.000005649 0.000001520 1260910 7597 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736129569 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.57 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.3 SECONDS, CPU UTILIZATION IS 98.77% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.3 SECONDS, CPU UTILIZATION IS 98.77% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.30 TOTAL CPU TIME = 7.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.6 SECONDS, CPU UTILIZATION IS 98.82% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008488765 -0.003692264 -0.017964726 2 C 0.010222760 -0.007425268 0.002919273 3 C -0.007577596 -0.002467899 0.001182727 4 H -0.002945101 0.000963857 0.003123226 5 H 0.003791162 -0.007502968 -0.009154654 6 H 0.003441608 -0.004663271 -0.000905976 7 H 0.000633248 0.005901394 -0.003997461 8 H -0.001712492 0.004331264 0.002531194 9 H 0.002635177 0.014555155 0.022266398 $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -154.0736129569 -8.488765334E-03-3.692263791E-03-1.796472629E-02 1.022276033E-02-7.425268220E-03 2.919273063E-03-7.577596466E-03-2.467899107E-03 1.182727047E-03-2.945100880E-03 9.638572400E-04 3.123225582E-03 3.791162092E-03-7.502967507E-03-9.154654156E-03 3.441608090E-03-4.663271370E-03-9.059760164E-04 6.332475601E-04 5.901393532E-03 -3.997461274E-03-1.712492070E-03 4.331263768E-03 2.531193985E-03 2.635176683E-03 1.455515545E-02 2.226639806E-02 1.427877745E+00-5.819403703E-02 1.264414651E+00 1 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.384025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.6 SECONDS, CPU UTILIZATION IS 98.82% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.6 SECONDS, CPU UTILIZATION IS 98.82% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736409104 -154.0736409104 0.001227814 0.000000000 1329079 942 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736523177 -0.0000114074 0.000420884 0.000171206 1313010 3488 3 2 0 -154.0736532191 -0.0000009013 0.000236558 0.000053331 1302157 4534 4 3 0 -154.0736533260 -0.0000001069 0.000035003 0.000014292 1295778 5080 5 4 0 -154.0736533324 -0.0000000064 0.000010275 0.000005468 1276485 6668 6 5 0 -154.0736533327 -0.0000000003 0.000003647 0.000001293 1255574 8082 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736533327 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.56 TOTAL CPU TIME = 8.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.2 SECONDS, CPU UTILIZATION IS 98.78% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 8.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.2 SECONDS, CPU UTILIZATION IS 98.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.30 TOTAL CPU TIME = 8.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.5 SECONDS, CPU UTILIZATION IS 98.94% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008611310 -0.003834170 -0.016865907 2 C 0.008395741 -0.008274236 -0.004121907 3 C -0.001697205 -0.002881851 0.002197049 4 H -0.003124499 -0.000207879 0.005557935 5 H 0.004001212 -0.006411415 -0.006659299 6 H 0.001048528 -0.003376916 -0.000852670 7 H -0.000267964 0.005674427 -0.003971883 8 H -0.002027088 0.004483419 0.002451458 9 H 0.002282584 0.014828622 0.022265225 $VIB IVIB= 1 IATOM= 3 ICOORD= 1 E= -154.0736533327 -8.611310003E-03-3.834169584E-03-1.686590672E-02 8.395741471E-03-8.274236107E-03 -4.121907053E-03-1.697205150E-03-2.881851162E-03 2.197048935E-03-3.124499052E-03 -2.078794494E-04 5.557934742E-03 4.001212346E-03-6.411414934E-03-6.659298786E-03 1.048528333E-03-3.376916448E-03-8.526703885E-04-2.679640736E-04 5.674426714E-03 -3.971883220E-03-2.027087810E-03 4.483419255E-03 2.451457815E-03 2.282583942E-03 1.482862171E-02 2.226522467E-02 1.428869634E+00-5.877080720E-02 1.253156528E+00 1 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.469468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.5 SECONDS, CPU UTILIZATION IS 98.71% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.5 SECONDS, CPU UTILIZATION IS 98.83% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735877608 -154.0735877608 0.001320664 0.000000000 1329047 942 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735993013 -0.0000115405 0.000536025 0.000154752 1311915 3475 3 2 0 -154.0736003493 -0.0000010480 0.000306371 0.000060667 1301858 4389 4 3 0 -154.0736004929 -0.0000001436 0.000034842 0.000012071 1296152 4834 5 4 0 -154.0736004969 -0.0000000040 0.000007140 0.000003172 1275792 6745 6 5 0 -154.0736004973 -0.0000000004 0.000002690 0.000000954 1253604 8386 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736004973 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.64 TOTAL CPU TIME = 9.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.2 SECONDS, CPU UTILIZATION IS 98.80% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 9.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.2 SECONDS, CPU UTILIZATION IS 98.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.5 SECONDS, CPU UTILIZATION IS 98.95% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.007739344 -0.003670860 -0.016867591 2 C 0.009386039 -0.009120863 -0.004153710 3 C -0.007961700 0.003728812 0.002193191 4 H -0.003328689 -0.000285453 0.005549667 5 H 0.003818633 -0.006487161 -0.006646462 6 H 0.004649896 -0.006212040 -0.000912613 7 H 0.000340267 0.004124935 -0.002710382 8 H -0.001451275 0.003056366 0.001264581 9 H 0.002286173 0.014866265 0.022283319 $VIB IVIB= 1 IATOM= 3 ICOORD= 2 E= -154.0736004973 -7.739343642E-03-3.670859923E-03-1.686759149E-02 9.386039270E-03-9.120863491E-03 -4.153710471E-03-7.961700230E-03 3.728812212E-03 2.193191403E-03-3.328689497E-03 -2.854530333E-04 5.549666672E-03 3.818632932E-03-6.487161481E-03-6.646462320E-03 4.649895901E-03-6.212039952E-03-9.126125433E-04 3.402668754E-04 4.124934897E-03 -2.710381755E-03-1.451275023E-03 3.056366228E-03 1.264581227E-03 2.286173415E-03 1.486626454E-02 2.228331928E-02 1.425753663E+00-5.507700602E-02 1.253324694E+00 1 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.026453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.5 SECONDS, CPU UTILIZATION IS 98.95% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.5 SECONDS, CPU UTILIZATION IS 98.85% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735406648 -154.0735406648 0.001317043 0.000000000 1327358 941 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735521968 -0.0000115319 0.000471912 0.000160671 1308344 3583 3 2 0 -154.0735533325 -0.0000011357 0.000298209 0.000054948 1297650 4464 4 3 0 -154.0735535005 -0.0000001680 0.000030151 0.000004479 1292868 4875 5 4 0 -154.0735535014 -0.0000000009 0.000008363 0.000001366 1263032 7198 6 5 0 -154.0735535015 -0.0000000001 0.000002125 0.000000898 1245900 8332 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735535015 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.58 TOTAL CPU TIME = 10.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.1 SECONDS, CPU UTILIZATION IS 98.62% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 98.62% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.29 TOTAL CPU TIME = 10.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.5 SECONDS, CPU UTILIZATION IS 98.57% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008115479 -0.003787009 -0.016812410 2 C 0.010205753 -0.007617078 -0.005176408 3 C -0.007619612 -0.002420927 0.008453055 4 H -0.002850369 0.000000615 0.005588635 5 H 0.003718423 -0.006568166 -0.006639189 6 H 0.003475204 -0.004696793 -0.001496268 7 H 0.000359623 0.006953344 -0.006317918 8 H -0.001475817 0.003281166 0.000125878 9 H 0.002302276 0.014854849 0.022274624 $VIB IVIB= 1 IATOM= 3 ICOORD= 3 E= -154.0735535015 -8.115479172E-03-3.787009134E-03-1.681240967E-02 1.020575253E-02-7.617078077E-03 -5.176407837E-03-7.619612264E-03-2.420927057E-03 8.453054930E-03-2.850369328E-03 6.147008831E-07 5.588635222E-03 3.718422818E-03-6.568166086E-03-6.639188757E-03 3.475203654E-03-4.696793070E-03-1.496268016E-03 3.596226711E-04 6.953343937E-03 -6.317917806E-03-1.475817348E-03 3.281166279E-03 1.258778694E-04 2.302276435E-03 1.485484851E-02 2.227462407E-02 1.429118439E+00-5.670273244E-02 1.257179156E+00 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.106143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.5 SECONDS, CPU UTILIZATION IS 98.66% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.5 SECONDS, CPU UTILIZATION IS 98.66% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736330450 -154.0736330450 0.000564211 0.000000000 1329292 939 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736343202 -0.0000012752 0.000152097 0.000055928 1301778 4424 3 2 0 -154.0736344355 -0.0000001152 0.000078990 0.000021905 1290993 5458 4 3 0 -154.0736344552 -0.0000000197 0.000014910 0.000005020 1286149 5908 5 4 0 -154.0736344558 -0.0000000005 0.000006235 0.000002446 1257846 8102 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736344558 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.45 TOTAL CPU TIME = 10.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 98.72% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 98.72% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.30 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 98.67% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008239199 -0.003431403 -0.017144340 2 C 0.009584219 -0.007763448 -0.003965680 3 C -0.007596165 -0.002661390 0.002494437 4 H -0.002394322 -0.000145376 0.005442628 5 H 0.004025595 -0.006376018 -0.006692840 6 H 0.003446607 -0.004654990 -0.000890861 7 H 0.000284226 0.005660993 -0.004017406 8 H -0.001398476 0.004546206 0.002513746 9 H 0.002287516 0.014825426 0.022260316 $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -154.0736344558 -8.239199354E-03-3.431403484E-03-1.714433964E-02 9.584219109E-03-7.763448019E-03 -3.965680006E-03-7.596165441E-03-2.661389900E-03 2.494436717E-03-2.394321952E-03 -1.453763379E-04 5.442627874E-03 4.025594935E-03-6.376018292E-03-6.692840056E-03 3.446607019E-03-4.654989631E-03-8.908613121E-04 2.842255251E-04 5.660992862E-03 -4.017405587E-03-1.398475688E-03 4.546206426E-03 2.513746001E-03 2.287515848E-03 1.482542637E-02 2.226031601E-02 1.427603288E+00-5.728486967E-02 1.253725179E+00 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.321638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 98.76% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.3 SECONDS, CPU UTILIZATION IS 98.67% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735975147 -154.0735975147 0.000812016 0.000000000 1329295 938 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736001249 -0.0000026102 0.000208095 0.000080162 1302820 4307 3 2 0 -154.0736003632 -0.0000002383 0.000153761 0.000034139 1295750 4918 4 3 0 -154.0736004056 -0.0000000423 0.000028097 0.000008770 1289607 5438 5 4 0 -154.0736004070 -0.0000000014 0.000007371 0.000003805 1269901 7032 6 5 0 -154.0736004072 -0.0000000002 0.000001766 0.000000549 1251266 8243 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736004072 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.59 TOTAL CPU TIME = 11.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.9 SECONDS, CPU UTILIZATION IS 98.73% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.9 SECONDS, CPU UTILIZATION IS 98.74% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 12.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 98.77% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.007956305 -0.003975610 -0.016670511 2 C 0.010060630 -0.009106161 -0.003008983 3 C -0.007627282 -0.002564376 0.002397964 4 H -0.003089479 0.001470264 0.004207533 5 H 0.004010540 -0.006234732 -0.006823582 6 H 0.003428249 -0.004662611 -0.000890601 7 H 0.000304088 0.005690296 -0.004012454 8 H -0.001399565 0.004542763 0.002520822 9 H 0.002269123 0.014840168 0.022279812 $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -154.0736004072 -7.956304819E-03-3.975609691E-03-1.667051135E-02 1.006062989E-02-9.106161166E-03 -3.008982790E-03-7.627281698E-03-2.564376088E-03 2.397964172E-03-3.089479015E-03 1.470263541E-03 4.207532999E-03 4.010540416E-03-6.234732034E-03-6.823581515E-03 3.428248791E-03-4.662611114E-03-8.906011456E-04 3.040879879E-04 5.690295746E-03 -4.012454219E-03-1.399565026E-03 4.542763042E-03 2.520821807E-03 2.269123470E-03 1.484016776E-02 2.227981204E-02 1.429000485E+00-6.029201397E-02 1.255586786E+00 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.637715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 98.77% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 98.69% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735345405 -154.0735345405 0.000892883 0.000000000 1329292 942 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735382659 -0.0000037255 0.000272255 0.000081440 1302596 4340 3 2 0 -154.0735386095 -0.0000003436 0.000196923 0.000030132 1297044 4813 4 3 0 -154.0735386706 -0.0000000611 0.000037313 0.000008721 1289026 5343 5 4 0 -154.0735386721 -0.0000000014 0.000010324 0.000004306 1271715 6845 6 5 0 -154.0735386723 -0.0000000002 0.000002713 0.000000589 1251761 8087 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735386723 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.59 TOTAL CPU TIME = 12.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 98.75% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 98.67% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 12.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 98.70% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008169145 -0.003750655 -0.016774281 2 C 0.010363645 -0.006464523 -0.006542249 3 C -0.007614525 -0.002481386 0.002231832 4 H -0.003260012 -0.001507119 0.008053932 5 H 0.004029933 -0.006215475 -0.006899240 6 H 0.003445000 -0.004665550 -0.000890075 7 H 0.000342207 0.005698747 -0.003993673 8 H -0.001406869 0.004544023 0.002534988 9 H 0.002269766 0.014841938 0.022278767 $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -154.0735386723 -8.169144860E-03-3.750655315E-03-1.677428084E-02 1.036364456E-02-6.464522736E-03 -6.542248825E-03-7.614524648E-03-2.481385550E-03 2.231831733E-03-3.260011865E-03 -1.507119319E-03 8.053932023E-03 4.029932743E-03-6.215475195E-03-6.899240485E-03 3.444999770E-03-4.665549756E-03-8.900750256E-04 3.422065534E-04 5.698747286E-03 -3.993673244E-03-1.406868611E-03 4.544022975E-03 2.534987853E-03 2.269766360E-03 1.484193761E-02 2.227876681E-02 1.429222828E+00-5.329961307E-02 1.249212248E+00 1 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.109998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 98.70% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 98.78% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735617554 -154.0735617554 0.000542951 0.000000000 1329289 940 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735630110 -0.0000012556 0.000146666 0.000057557 1302790 4339 3 2 0 -154.0735631239 -0.0000001129 0.000075426 0.000022742 1292146 5308 4 3 0 -154.0735631421 -0.0000000183 0.000008399 0.000002940 1285756 5891 5 4 0 -154.0735631425 -0.0000000003 0.000003242 0.000002198 1259026 7961 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735631425 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.49 TOTAL CPU TIME = 13.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.6 SECONDS, CPU UTILIZATION IS 98.82% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.6 SECONDS, CPU UTILIZATION IS 98.75% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 13.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.9 SECONDS, CPU UTILIZATION IS 98.78% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008140074 -0.003515487 -0.016547895 2 C 0.009571573 -0.007769210 -0.004356729 3 C -0.007606565 -0.002649575 0.001926847 4 H -0.003110417 -0.000177887 0.005595022 5 H 0.004732346 -0.006323719 -0.006518532 6 H 0.003445257 -0.004656495 -0.000887789 7 H 0.000357508 0.005713429 -0.004004293 8 H -0.001470037 0.004493951 0.002527110 9 H 0.002220408 0.014884993 0.022266259 $VIB IVIB= 1 IATOM= 5 ICOORD= 1 E= -154.0735631425 -8.140074128E-03-3.515487486E-03-1.654789462E-02 9.571572972E-03-7.769210075E-03 -4.356729294E-03-7.606565133E-03-2.649575249E-03 1.926847321E-03-3.110416694E-03 -1.778869932E-04 5.595021952E-03 4.732346433E-03-6.323718775E-03-6.518531851E-03 3.445257049E-03-4.656494897E-03-8.877890707E-04 3.575084679E-04 5.713429350E-03 -4.004292639E-03-1.470037088E-03 4.493951366E-03 2.527109624E-03 2.220408123E-03 1.488499276E-02 2.226625858E-02 1.428589849E+00-5.751587920E-02 1.252585494E+00 1 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.283806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.9 SECONDS, CPU UTILIZATION IS 98.71% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.9 SECONDS, CPU UTILIZATION IS 98.78% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736599714 -154.0736599714 0.000816261 0.000000000 1329297 940 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736624836 -0.0000025121 0.000204504 0.000075156 1302222 4296 3 2 0 -154.0736627092 -0.0000002256 0.000142782 0.000039430 1296778 4814 4 3 0 -154.0736627471 -0.0000000379 0.000025667 0.000004370 1288899 5471 5 4 0 -154.0736627481 -0.0000000010 0.000006485 0.000003752 1267949 7086 6 5 0 -154.0736627485 -0.0000000004 0.000001947 0.000000421 1249259 8415 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736627485 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.59 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.5 SECONDS, CPU UTILIZATION IS 98.83% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.6 SECONDS, CPU UTILIZATION IS 98.76% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.34 TOTAL CPU TIME = 14.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.9 SECONDS, CPU UTILIZATION IS 98.86% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008081694 -0.003929752 -0.017077929 2 C 0.010105505 -0.009067494 -0.005301121 3 C -0.007627392 -0.002562727 0.002031834 4 H -0.003119622 -0.000031593 0.005742557 5 H 0.004070734 -0.004795103 -0.005295635 6 H 0.003431918 -0.004661442 -0.000886921 7 H 0.000354721 0.005708290 -0.004010817 8 H -0.001450558 0.004524694 0.002522579 9 H 0.002316388 0.014815126 0.022275453 $VIB IVIB= 1 IATOM= 5 ICOORD= 2 E= -154.0736627485 -8.081694249E-03-3.929751783E-03-1.707792866E-02 1.010550496E-02-9.067493791E-03 -5.301121499E-03-7.627392175E-03-2.562726682E-03 2.031833733E-03-3.119622080E-03 -3.159331463E-05 5.742557231E-03 4.070734430E-03-4.795102795E-03-5.295634780E-03 3.431918144E-03-4.661441855E-03-8.869208446E-04 3.547211884E-04 5.708289531E-03 -4.010817232E-03-1.450557732E-03 4.524694411E-03 2.522578864E-03 2.316387513E-03 1.481512628E-02 2.227545319E-02 1.428803364E+00-5.871129430E-02 1.250682359E+00 1 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.712939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.9 SECONDS, CPU UTILIZATION IS 98.86% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.9 SECONDS, CPU UTILIZATION IS 98.86% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736560783 -154.0736560783 0.000887408 0.000000000 1329277 940 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736598367 -0.0000037584 0.000274676 0.000095590 1303382 4224 3 2 0 -154.0736601701 -0.0000003334 0.000160187 0.000040851 1297267 4809 4 3 0 -154.0736602275 -0.0000000575 0.000038026 0.000006278 1288421 5428 5 4 0 -154.0736602290 -0.0000000015 0.000009442 0.000004813 1270982 6786 6 5 0 -154.0736602293 -0.0000000003 0.000002534 0.000000424 1250217 8273 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736602293 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.64 TOTAL CPU TIME = 15.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.5 SECONDS, CPU UTILIZATION IS 98.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.6 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.37 TOTAL CPU TIME = 15.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.9 SECONDS, CPU UTILIZATION IS 98.87% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008090752 -0.003767074 -0.016807628 2 C 0.010071760 -0.008865645 -0.006691032 3 C -0.007600494 -0.002446666 0.002236767 4 H -0.003162132 -0.000345494 0.005329728 5 H 0.004153785 -0.005011566 -0.004009715 6 H 0.003427041 -0.004670951 -0.000889147 7 H 0.000338553 0.005701948 -0.004000937 8 H -0.001410621 0.004546972 0.002541025 9 H 0.002272860 0.014858475 0.022290939 $VIB IVIB= 1 IATOM= 5 ICOORD= 3 E= -154.0736602293 -8.090751721E-03-3.767073880E-03-1.680762839E-02 1.007175972E-02-8.865644656E-03 -6.691031908E-03-7.600493913E-03-2.446665646E-03 2.236766828E-03-3.162132459E-03 -3.454935035E-04 5.329728029E-03 4.153784990E-03-5.011565544E-03-4.009714644E-03 3.427041244E-03-4.670951065E-03-8.891466420E-04 3.385527804E-04 5.701947795E-03 -4.000937160E-03-1.410620733E-03 4.546971756E-03 2.541024714E-03 2.272860093E-03 1.485847474E-02 2.229093917E-02 1.428361880E+00-6.020522761E-02 1.250394485E+00 1 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.058568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.9 SECONDS, CPU UTILIZATION IS 98.87% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.9 SECONDS, CPU UTILIZATION IS 98.87% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735557717 -154.0735557717 0.000820006 0.000000000 1329236 942 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735593685 -0.0000035968 0.000325857 0.000109108 1305196 4320 3 2 0 -154.0735596927 -0.0000003241 0.000157467 0.000044619 1298078 4903 4 3 0 -154.0735597457 -0.0000000531 0.000034519 0.000005788 1287355 5646 5 4 0 -154.0735597469 -0.0000000011 0.000009234 0.000003333 1272023 6984 6 5 0 -154.0735597471 -0.0000000002 0.000002102 0.000000643 1249681 8290 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735597471 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.67 TOTAL CPU TIME = 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 98.86% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 98.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 16.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.0 SECONDS, CPU UTILIZATION IS 98.88% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008227147 -0.003795534 -0.016858510 2 C 0.010039201 -0.007361290 -0.004140967 3 C -0.009941232 -0.001258474 0.002246254 4 H -0.003121792 -0.000192735 0.005577399 5 H 0.004012757 -0.006392365 -0.006671666 6 H 0.005971133 -0.006049439 -0.000923921 7 H 0.000366784 0.005693507 -0.004024916 8 H -0.001382532 0.004522234 0.002534946 9 H 0.002282828 0.014834096 0.022261380 $VIB IVIB= 1 IATOM= 6 ICOORD= 1 E= -154.0735597471 -8.227146794E-03-3.795533914E-03-1.685850957E-02 1.003920137E-02-7.361289877E-03 -4.140967085E-03-9.941232274E-03-1.258473775E-03 2.246254369E-03-3.121792237E-03 -1.927354827E-04 5.577398929E-03 4.012756570E-03-6.392364835E-03-6.671665676E-03 5.971133416E-03-6.049438882E-03-9.239213953E-04 3.667841526E-04 5.693506509E-03 -4.024915943E-03-1.382532153E-03 4.522234079E-03 2.534946095E-03 2.282827955E-03 1.483409618E-02 2.226138028E-02 1.425601747E+00-5.497442846E-02 1.253157955E+00 1 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.741846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.0 SECONDS, CPU UTILIZATION IS 98.88% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.0 SECONDS, CPU UTILIZATION IS 98.88% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736426077 -154.0736426077 0.000759398 0.000000000 1329293 941 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736451246 -0.0000025169 0.000228697 0.000073150 1304872 4309 3 2 0 -154.0736453557 -0.0000002312 0.000138798 0.000030690 1294476 5074 4 3 0 -154.0736453923 -0.0000000366 0.000017078 0.000004420 1288135 5684 5 4 0 -154.0736453929 -0.0000000006 0.000005443 0.000001752 1265589 7405 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736453929 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.51 TOTAL CPU TIME = 17.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.5 SECONDS, CPU UTILIZATION IS 98.86% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 17.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.5 SECONDS, CPU UTILIZATION IS 98.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 17.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.8 SECONDS, CPU UTILIZATION IS 98.88% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008187189 -0.003760098 -0.016861317 2 C 0.010068246 -0.007456572 -0.004141287 3 C -0.006324680 -0.004017519 0.002188763 4 H -0.003119125 -0.000179434 0.005570979 5 H 0.004014890 -0.006381572 -0.006665559 6 H 0.002015733 -0.003044266 -0.000860885 7 H 0.000512389 0.005584448 -0.004030863 8 H -0.001250292 0.004420112 0.002531658 9 H 0.002270028 0.014834901 0.022268512 $VIB IVIB= 1 IATOM= 6 ICOORD= 2 E= -154.0736453929 -8.187189229E-03-3.760098361E-03-1.686131671E-02 1.006824564E-02-7.456572095E-03 -4.141287276E-03-6.324679804E-03-4.017518520E-03 2.188762777E-03-3.119124624E-03 -1.794342469E-04 5.570978657E-03 4.014889933E-03-6.381572373E-03-6.665558687E-03 2.015732526E-03-3.044265533E-03-8.608853319E-04 5.123893951E-04 5.584447511E-03 -4.030863306E-03-1.250292295E-03 4.420112199E-03 2.531657619E-03 2.270028459E-03 1.483490142E-02 2.226851225E-02 1.431973128E+00-5.831193388E-02 1.252974374E+00 1 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.059863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.8 SECONDS, CPU UTILIZATION IS 98.88% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.8 SECONDS, CPU UTILIZATION IS 98.93% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736114210 -154.0736114210 0.000622469 0.000000000 1329091 941 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736127631 -0.0000013421 0.000167058 0.000053290 1301010 4485 3 2 0 -154.0736128807 -0.0000001175 0.000077650 0.000021203 1290488 5395 4 3 0 -154.0736128972 -0.0000000165 0.000007560 0.000001705 1281632 6093 5 4 0 -154.0736128973 -0.0000000001 0.000002595 0.000000631 1244395 8529 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736128973 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.48 TOTAL CPU TIME = 18.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.3 SECONDS, CPU UTILIZATION IS 98.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.4 SECONDS, CPU UTILIZATION IS 98.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 18.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.7 SECONDS, CPU UTILIZATION IS 98.88% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008125649 -0.003763024 -0.016839320 2 C 0.010218500 -0.007613973 -0.004163432 3 C -0.007573407 -0.002483398 0.001605601 4 H -0.003134210 -0.000186682 0.005567142 5 H 0.004004480 -0.006386397 -0.006663059 6 H 0.003404728 -0.004643618 -0.000325915 7 H 0.000084714 0.005866997 -0.003984463 8 H -0.001147378 0.004368423 0.002534574 9 H 0.002268222 0.014841671 0.022268873 $VIB IVIB= 1 IATOM= 6 ICOORD= 3 E= -154.0736128973 -8.125648617E-03-3.763024273E-03-1.683932041E-02 1.021849980E-02-7.613972584E-03 -4.163432454E-03-7.573406776E-03-2.483397608E-03 1.605601272E-03-3.134209805E-03 -1.866818548E-04 5.567142339E-03 4.004479763E-03-6.386396762E-03-6.663059215E-03 3.404728199E-03-4.643617890E-03-3.259153494E-04 8.471390485E-05 5.866997422E-03 -3.984463237E-03-1.147378330E-03 4.368422690E-03 2.534573816E-03 2.268221864E-03 1.484167086E-02 2.226887324E-02 1.429007528E+00-5.737803391E-02 1.254385169E+00 1 ATOM 7 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.432780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.7 SECONDS, CPU UTILIZATION IS 98.88% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.7 SECONDS, CPU UTILIZATION IS 98.88% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735989392 -154.0735989392 0.000605748 0.000000000 1329281 942 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736002564 -0.0000013172 0.000158338 0.000065424 1301204 4471 3 2 0 -154.0736003693 -0.0000001129 0.000075984 0.000027969 1291237 5363 4 3 0 -154.0736003855 -0.0000000162 0.000007615 0.000004065 1283952 5979 5 4 0 -154.0736003859 -0.0000000004 0.000002380 0.000001913 1260484 7679 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736003859 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.54 TOTAL CPU TIME = 19.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.2 SECONDS, CPU UTILIZATION IS 98.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.2 SECONDS, CPU UTILIZATION IS 98.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.38 TOTAL CPU TIME = 19.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.6 SECONDS, CPU UTILIZATION IS 98.93% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008087571 -0.003746674 -0.016871212 2 C 0.010215387 -0.007824187 -0.003856517 3 C -0.008216121 -0.002469968 0.002234274 4 H -0.003191343 -0.000224269 0.005566839 5 H 0.004017357 -0.006377198 -0.006667857 6 H 0.003459724 -0.004499496 -0.001147919 7 H 0.000943916 0.005758584 -0.004045511 8 H -0.001415380 0.004544974 0.002518053 9 H 0.002274031 0.014838234 0.022269852 $VIB IVIB= 1 IATOM= 7 ICOORD= 1 E= -154.0736003859 -8.087570610E-03-3.746674268E-03-1.687121235E-02 1.021538746E-02-7.824187240E-03 -3.856516759E-03-8.216120724E-03-2.469968404E-03 2.234273695E-03-3.191343473E-03 -2.242693265E-04 5.566838639E-03 4.017356614E-03-6.377197510E-03-6.667857399E-03 3.459724195E-03-4.499495652E-03-1.147919379E-03 9.439156930E-04 5.758584340E-03 -4.045511207E-03-1.415379716E-03 4.544974488E-03 2.518053075E-03 2.274030564E-03 1.483823357E-02 2.226985169E-02 1.429834453E+00-5.758352394E-02 1.252760431E+00 1 ATOM 7 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.723679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.6 SECONDS, CPU UTILIZATION IS 98.93% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.6 SECONDS, CPU UTILIZATION IS 98.93% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735385500 -154.0735385500 0.000778585 0.000000000 1329286 942 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735411510 -0.0000026010 0.000244275 0.000069717 1303101 4320 3 2 0 -154.0735413869 -0.0000002359 0.000140414 0.000041893 1295322 4973 4 3 0 -154.0735414244 -0.0000000375 0.000020072 0.000004145 1286089 5678 5 4 0 -154.0735414250 -0.0000000006 0.000005580 0.000002247 1266544 7269 6 5 0 -154.0735414250 -0.0000000000 0.000001610 0.000000685 1244411 8590 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735414250 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.62 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.3 SECONDS, CPU UTILIZATION IS 98.77% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.3 SECONDS, CPU UTILIZATION IS 98.77% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.39 TOTAL CPU TIME = 20.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.7 SECONDS, CPU UTILIZATION IS 98.79% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008113368 -0.003735665 -0.016879443 2 C 0.010237170 -0.007760527 -0.003950638 3 C -0.007639913 -0.004031448 0.003469857 4 H -0.003176386 -0.000199970 0.005561500 5 H 0.004011394 -0.006385406 -0.006666149 6 H 0.003423212 -0.004788719 -0.000727453 7 H 0.000392997 0.007372364 -0.005419938 8 H -0.001409149 0.004690547 0.002346155 9 H 0.002274044 0.014838825 0.022266109 $VIB IVIB= 1 IATOM= 7 ICOORD= 2 E= -154.0735414250 -8.113367536E-03-3.735665259E-03-1.687944295E-02 1.023716977E-02-7.760527399E-03 -3.950637636E-03-7.639912762E-03-4.031448038E-03 3.469857065E-03-3.176386396E-03 -1.999700289E-04 5.561500085E-03 4.011393591E-03-6.385405984E-03-6.666149439E-03 3.423211828E-03-4.788719484E-03-7.274527269E-04 3.929970786E-04 7.372364187E-03 -5.419938445E-03-1.409149358E-03 4.690547245E-03 2.346155085E-03 2.274043782E-03 1.483882476E-02 2.226610896E-02 1.428056047E+00-5.830458548E-02 1.255591003E+00 1 ATOM 7 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.668984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.7 SECONDS, CPU UTILIZATION IS 98.79% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.7 SECONDS, CPU UTILIZATION IS 98.79% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736303956 -154.0736303956 0.000791764 0.000000000 1329298 940 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736339599 -0.0000035643 0.000319927 0.000087823 1302890 4369 3 2 0 -154.0736342903 -0.0000003304 0.000154886 0.000048297 1297185 4824 4 3 0 -154.0736343438 -0.0000000535 0.000032541 0.000005177 1286523 5617 5 4 0 -154.0736343447 -0.0000000009 0.000008594 0.000002579 1269412 6954 6 5 0 -154.0736343447 -0.0000000001 0.000002301 0.000000780 1246003 8403 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736343447 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.59 TOTAL CPU TIME = 21.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.3 SECONDS, CPU UTILIZATION IS 98.78% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 21.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.3 SECONDS, CPU UTILIZATION IS 98.83% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 21.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.6 SECONDS, CPU UTILIZATION IS 98.80% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008117215 -0.003780889 -0.016853286 2 C 0.010204276 -0.007622955 -0.004131515 3 C -0.007559510 -0.001154478 -0.000140007 4 H -0.003138415 -0.000186377 0.005585967 5 H 0.004010468 -0.006387738 -0.006652359 6 H 0.003422636 -0.004688344 -0.000861348 7 H 0.000312950 0.004256827 -0.001485423 8 H -0.001409916 0.004720161 0.002275725 9 H 0.002274727 0.014843792 0.022262246 $VIB IVIB= 1 IATOM= 7 ICOORD= 3 E= -154.0736343447 -8.117214930E-03-3.780888743E-03-1.685328634E-02 1.020427615E-02-7.622955357E-03 -4.131514918E-03-7.559509951E-03-1.154478007E-03-1.400066621E-04-3.138415286E-03 -1.863768319E-04 5.585966975E-03 4.010468207E-03-6.387738410E-03-6.652359251E-03 3.422635746E-03-4.688343530E-03-8.613476707E-04 3.129495996E-04 4.256827367E-03 -1.485423336E-03-1.409916085E-03 4.720161445E-03 2.275725306E-03 2.274726552E-03 1.484379207E-02 2.226224589E-02 1.429307647E+00-5.460881319E-02 1.250830493E+00 1 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.469516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.7 SECONDS, CPU UTILIZATION IS 98.75% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 21.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.7 SECONDS, CPU UTILIZATION IS 98.85% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736164108 -154.0736164108 0.000622636 0.000000000 1329275 942 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736177385 -0.0000013277 0.000161335 0.000047836 1302215 4406 3 2 0 -154.0736178510 -0.0000001125 0.000075746 0.000019576 1291347 5329 4 3 0 -154.0736178671 -0.0000000161 0.000008139 0.000003239 1283875 5994 5 4 0 -154.0736178675 -0.0000000004 0.000002023 0.000001035 1257252 7870 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736178675 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.52 TOTAL CPU TIME = 21.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.2 SECONDS, CPU UTILIZATION IS 98.78% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 22.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.2 SECONDS, CPU UTILIZATION IS 98.83% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.34 TOTAL CPU TIME = 22.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.6 SECONDS, CPU UTILIZATION IS 98.85% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008086019 -0.003759908 -0.016854930 2 C 0.010204484 -0.007811112 -0.004446040 3 C -0.008219607 -0.002504988 0.002146379 4 H -0.003118098 -0.000172214 0.005574121 5 H 0.003946085 -0.006426312 -0.006661055 6 H 0.003466526 -0.004506205 -0.000623775 7 H 0.000340610 0.005708869 -0.004008956 8 H -0.000796223 0.004627778 0.002603193 9 H 0.002262242 0.014844093 0.022271063 $VIB IVIB= 1 IATOM= 8 ICOORD= 1 E= -154.0736178675 -8.086019243E-03-3.759908413E-03-1.685492999E-02 1.020448393E-02-7.811111652E-03 -4.446039839E-03-8.219607038E-03-2.504987865E-03 2.146379320E-03-3.118097745E-03 -1.722141732E-04 5.574120921E-03 3.946084711E-03-6.426311986E-03-6.661055131E-03 3.466525616E-03-4.506205091E-03-6.237752490E-04 3.406104924E-04 5.708868879E-03 -4.008955696E-03-7.962225123E-04 4.627777747E-03 2.603192571E-03 2.262241795E-03 1.484409255E-02 2.227106309E-02 1.429410807E+00-5.728150818E-02 1.253716310E+00 1 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.675208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 22.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.6 SECONDS, CPU UTILIZATION IS 98.80% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 22.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.6 SECONDS, CPU UTILIZATION IS 98.80% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735508530 -154.0735508530 0.000774059 0.000000000 1329285 942 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735533539 -0.0000025009 0.000231301 0.000081881 1303197 4261 3 2 0 -154.0735535794 -0.0000002256 0.000141210 0.000034189 1295136 4976 4 3 0 -154.0735536152 -0.0000000358 0.000020221 0.000004470 1286766 5556 5 4 0 -154.0735536159 -0.0000000007 0.000006013 0.000002100 1266645 7257 6 5 0 -154.0735536159 -0.0000000000 0.000001495 0.000000632 1244690 8542 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735536159 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.67 TOTAL CPU TIME = 23.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 98.84% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 23.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 23.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.6 SECONDS, CPU UTILIZATION IS 98.85% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008112861 -0.003741942 -0.016837119 2 C 0.010236900 -0.007756641 -0.004353000 3 C -0.007664078 -0.003936375 0.000995635 4 H -0.003125084 -0.000181275 0.005573229 5 H 0.003958548 -0.006402483 -0.006654813 6 H 0.003418320 -0.004786712 -0.001058484 7 H 0.000349384 0.005856970 -0.003831849 8 H -0.001327468 0.006101068 0.003900160 9 H 0.002266338 0.014847391 0.022266239 $VIB IVIB= 1 IATOM= 8 ICOORD= 2 E= -154.0735536159 -8.112861277E-03-3.741942145E-03-1.683711887E-02 1.023690034E-02-7.756640679E-03 -4.352999563E-03-7.664077552E-03-3.936375310E-03 9.956352886E-04-3.125083530E-03 -1.812748399E-04 5.573228571E-03 3.958547980E-03-6.402483187E-03-6.654812596E-03 3.418320273E-03-4.786712442E-03-1.058483515E-03 3.493844140E-04 5.856969948E-03 -3.831848896E-03-1.327468498E-03 6.101067715E-03 3.900160204E-03 2.266337850E-03 1.484739094E-02 2.226623938E-02 1.428115582E+00-5.859189877E-02 1.250205806E+00 1 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.650755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 23.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.6 SECONDS, CPU UTILIZATION IS 98.86% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 23.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.6 SECONDS, CPU UTILIZATION IS 98.86% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735648560 -154.0735648560 0.000814169 0.000000000 1329272 942 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735684962 -0.0000036403 0.000322236 0.000091830 1302518 4305 3 2 0 -154.0735688385 -0.0000003422 0.000180189 0.000046397 1296804 4839 4 3 0 -154.0735688950 -0.0000000566 0.000032930 0.000004706 1287598 5507 5 4 0 -154.0735688959 -0.0000000009 0.000009171 0.000001970 1269662 6951 6 5 0 -154.0735688959 -0.0000000000 0.000002629 0.000000911 1248154 8247 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735688959 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.60 TOTAL CPU TIME = 23.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.2 SECONDS, CPU UTILIZATION IS 98.84% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 23.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.2 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 24.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.5 SECONDS, CPU UTILIZATION IS 98.86% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008134970 -0.003740858 -0.016847778 2 C 0.010237247 -0.007610965 -0.004139068 3 C -0.007678822 -0.003682480 -0.000134641 4 H -0.003141689 -0.000187367 0.005580121 5 H 0.004007294 -0.006388793 -0.006644739 6 H 0.003447655 -0.004660144 -0.000878059 7 H 0.000338307 0.005527794 -0.004256665 8 H -0.001338472 0.005907138 0.005054219 9 H 0.002263450 0.014835674 0.022266610 $VIB IVIB= 1 IATOM= 8 ICOORD= 3 E= -154.0735688959 -8.134969554E-03-3.740857619E-03-1.684777774E-02 1.023724654E-02-7.610964519E-03 -4.139067887E-03-7.678822167E-03-3.682480258E-03-1.346414590E-04-3.141688597E-03 -1.873667893E-04 5.580121203E-03 4.007294476E-03-6.388792897E-03-6.644739294E-03 3.447654885E-03-4.660143901E-03-8.780590648E-04 3.383067259E-04 5.527793850E-03 -4.256664579E-03-1.338472421E-03 5.907138047E-03 5.054218760E-03 2.263450117E-03 1.483567409E-02 2.226661006E-02 1.428675089E+00-6.066799211E-02 1.249720284E+00 1 ATOM 9 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.086141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 24.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 98.82% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 24.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 98.90% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735781023 -154.0735781023 0.001149015 0.000000000 1329297 940 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735807341 -0.0000026318 0.000291437 0.000107630 1306620 4170 3 2 0 -154.0735809971 -0.0000002629 0.000185368 0.000033443 1293639 5220 4 3 0 -154.0735810487 -0.0000000516 0.000034271 0.000014899 1289075 5561 5 4 0 -154.0735810531 -0.0000000044 0.000010909 0.000004657 1271768 7056 6 5 0 -154.0735810535 -0.0000000004 0.000006207 0.000001532 1253957 8306 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735810535 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.61 TOTAL CPU TIME = 24.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.2 SECONDS, CPU UTILIZATION IS 98.85% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 24.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.2 SECONDS, CPU UTILIZATION IS 98.89% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.34 TOTAL CPU TIME = 25.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.5 SECONDS, CPU UTILIZATION IS 98.90% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008676646 -0.003910230 -0.017465089 2 C 0.010212112 -0.007355803 -0.003787303 3 C -0.007598468 -0.002453426 0.002238611 4 H -0.003121170 -0.000191958 0.005561795 5 H 0.003947609 -0.006347893 -0.006665652 6 H 0.003442749 -0.004674020 -0.000896715 7 H 0.000341469 0.005703340 -0.004012807 8 H -0.001426541 0.004529342 0.002510514 9 H 0.002878886 0.014700648 0.022516647 $VIB IVIB= 1 IATOM= 9 ICOORD= 1 E= -154.0735810535 -8.676646064E-03-3.910229804E-03-1.746508896E-02 1.021211184E-02-7.355802621E-03 -3.787303204E-03-7.598467797E-03-2.453426205E-03 2.238611363E-03-3.121169523E-03 -1.919581744E-04 5.561794681E-03 3.947608757E-03-6.347893258E-03-6.665652495E-03 3.442749213E-03-4.674020422E-03-8.967152773E-04 3.414691504E-04 5.703340397E-03 -4.012806744E-03-1.426541139E-03 4.529342388E-03 2.510513973E-03 2.878885564E-03 1.470064770E-02 2.251664666E-02 1.437515149E+00-5.776139509E-02 1.250550813E+00 1 ATOM 9 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.550467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 25.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.5 SECONDS, CPU UTILIZATION IS 98.86% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 25.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.6 SECONDS, CPU UTILIZATION IS 98.86% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0734440460 -154.0734440460 0.001237695 0.000000000 1329281 942 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0734485260 -0.0000044800 0.000383997 0.000192265 1306460 4142 3 2 0 -154.0734489991 -0.0000004731 0.000196882 0.000088614 1297589 4909 4 3 0 -154.0734491301 -0.0000001310 0.000077659 0.000018242 1290052 5440 5 4 0 -154.0734491373 -0.0000000071 0.000029199 0.000006595 1277089 6560 6 5 0 -154.0734491382 -0.0000000009 0.000004723 0.000001523 1261281 7688 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0734491382 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.59 TOTAL CPU TIME = 25.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.1 SECONDS, CPU UTILIZATION IS 98.85% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 25.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.2 SECONDS, CPU UTILIZATION IS 98.85% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 26.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.5 SECONDS, CPU UTILIZATION IS 98.83% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.007978224 -0.005439475 -0.018797988 2 C 0.010197922 -0.007797430 -0.004428853 3 C -0.007615551 -0.002437150 0.002226994 4 H -0.003146412 -0.000185243 0.005570061 5 H 0.004048446 -0.006413208 -0.006644436 6 H 0.003429722 -0.004673509 -0.000887290 7 H 0.000341570 0.005704063 -0.004007732 8 H -0.001408428 0.004546357 0.002518723 9 H 0.002130955 0.016695594 0.024450521 $VIB IVIB= 1 IATOM= 9 ICOORD= 2 E= -154.0734491382 -7.978223654E-03-5.439474711E-03-1.879798772E-02 1.019792163E-02-7.797430072E-03 -4.428853190E-03-7.615551144E-03-2.437149689E-03 2.226993624E-03-3.146412248E-03 -1.852432325E-04 5.570061179E-03 4.048446286E-03-6.413207605E-03-6.644436053E-03 3.429722038E-03-4.673508945E-03-8.872903954E-04 3.415696801E-04 5.704063032E-03 -4.007732295E-03-1.408427998E-03 4.546356992E-03 2.518723353E-03 2.130955412E-03 1.669559423E-02 2.445052149E-02 1.429628792E+00-5.014978635E-02 1.251305437E+00 1 ATOM 9 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.504546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 26.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.5 SECONDS, CPU UTILIZATION IS 98.87% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 26.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.5 SECONDS, CPU UTILIZATION IS 98.87% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0733589672 -154.0733589672 0.001324039 0.000000000 1329281 941 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0733656377 -0.0000066704 0.000626273 0.000320455 1307908 4051 3 2 0 -154.0733663871 -0.0000007494 0.000326722 0.000147902 1301290 4605 4 3 0 -154.0733666217 -0.0000002346 0.000113414 0.000023752 1289427 5424 5 4 0 -154.0733666363 -0.0000000146 0.000025852 0.000006106 1280585 6095 6 5 0 -154.0733666373 -0.0000000009 0.000008472 0.000001709 1260678 7596 7 6 0 -154.0733666374 -0.0000000002 0.000001701 0.000000437 1237620 9120 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0733666374 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.73 TOTAL CPU TIME = 26.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.2 SECONDS, CPU UTILIZATION IS 98.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 26.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.2 SECONDS, CPU UTILIZATION IS 98.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 27.2 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.6 SECONDS, CPU UTILIZATION IS 98.87% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008309335 -0.005991324 -0.020388392 2 C 0.010171151 -0.007588745 -0.004148013 3 C -0.007606034 -0.002447567 0.002219530 4 H -0.003139042 -0.000172673 0.005580386 5 H 0.004002808 -0.006379807 -0.006638574 6 H 0.003430167 -0.004666607 -0.000887025 7 H 0.000346171 0.005704277 -0.004016180 8 H -0.001408617 0.004538211 0.002522738 9 H 0.002512730 0.017004236 0.025755530 $VIB IVIB= 1 IATOM= 9 ICOORD= 3 E= -154.0733666374 -8.309334857E-03-5.991324488E-03-2.038839230E-02 1.017115128E-02-7.588745431E-03 -4.148013371E-03-7.606033784E-03-2.447567500E-03 2.219530492E-03-3.139041740E-03 -1.726730332E-04 5.580386120E-03 4.002807893E-03-6.379807050E-03-6.638573992E-03 3.430167019E-03-4.666607058E-03-8.870250275E-04 3.461708890E-04 5.704277500E-03 -4.016180400E-03-1.408616628E-03 4.538211268E-03 2.522738186E-03 2.512729933E-03 1.700423579E-02 2.575553029E-02 1.427588242E+00-5.964604425E-02 1.257840536E+00 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.186341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 27.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.6 SECONDS, CPU UTILIZATION IS 98.91% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 27.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.6 SECONDS, CPU UTILIZATION IS 98.88% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0734985944 -154.0734985944 0.001129711 0.000000000 1328999 946 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735089179 -0.0000103236 0.000317795 0.000189503 1312355 3664 3 2 0 -154.0735098168 -0.0000008988 0.000283740 0.000060419 1301554 4491 4 3 0 -154.0735099702 -0.0000001535 0.000040020 0.000023414 1296803 4931 5 4 0 -154.0735099826 -0.0000000124 0.000028607 0.000006737 1277797 6746 6 5 0 -154.0735099839 -0.0000000013 0.000008668 0.000002434 1266991 7552 7 6 0 -154.0735099840 -0.0000000001 0.000001106 0.000000450 1247848 8764 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735099840 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.67 TOTAL CPU TIME = 27.9 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.2 SECONDS, CPU UTILIZATION IS 98.87% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 27.9 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.3 SECONDS, CPU UTILIZATION IS 98.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.34 TOTAL CPU TIME = 28.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.6 SECONDS, CPU UTILIZATION IS 98.92% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.011235279 -0.002479124 -0.017428226 2 C 0.012130329 -0.008208511 -0.003783305 3 C -0.007119419 -0.002848028 0.002203465 4 H -0.003016399 -0.000351964 0.005611644 5 H 0.004018913 -0.006430027 -0.006696203 6 H 0.003538054 -0.004605820 -0.000887601 7 H 0.000306535 0.005694458 -0.004018573 8 H -0.001450882 0.004527585 0.002533766 9 H 0.002828146 0.014701431 0.022465033 $VIB IVIB= 2 IATOM= 1 ICOORD= 1 E= -154.0735099840 -1.123527878E-02-2.479124116E-03-1.742822606E-02 1.213032927E-02-8.208510794E-03 -3.783304646E-03-7.119418507E-03-2.848028331E-03 2.203465266E-03-3.016399364E-03 -3.519635268E-04 5.611643905E-03 4.018913470E-03-6.430026947E-03-6.696202883E-03 3.538054008E-03-4.605819704E-03-8.876014682E-04 3.065353719E-04 5.694458323E-03 -4.018573497E-03-1.450881653E-03 4.527584553E-03 2.533766176E-03 2.828146190E-03 1.470143054E-02 2.246503321E-02 1.454111405E+00-6.233766580E-02 1.250748079E+00 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.503703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 28.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.6 SECONDS, CPU UTILIZATION IS 98.88% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 28.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.6 SECONDS, CPU UTILIZATION IS 98.92% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735401621 -154.0735401621 0.001255495 0.000000000 1329064 939 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735512319 -0.0000110698 0.000322806 0.000146563 1311028 3672 3 2 0 -154.0735522072 -0.0000009752 0.000252802 0.000069134 1301007 4602 4 3 0 -154.0735523740 -0.0000001668 0.000064628 0.000037303 1296806 5004 5 4 0 -154.0735523909 -0.0000000169 0.000025796 0.000008407 1279529 6434 6 5 0 -154.0735523925 -0.0000000016 0.000011042 0.000002993 1266845 7342 7 6 0 -154.0735523927 -0.0000000002 0.000001403 0.000000981 1252336 8297 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735523927 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.70 TOTAL CPU TIME = 29.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.3 SECONDS, CPU UTILIZATION IS 98.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 29.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.4 SECONDS, CPU UTILIZATION IS 98.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 29.4 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.7 SECONDS, CPU UTILIZATION IS 98.89% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.006794602 -0.007124949 -0.019052283 2 C 0.009246276 -0.006163212 -0.004213330 3 C -0.007532828 -0.002556909 0.002236511 4 H -0.003466516 0.000026919 0.005555584 5 H 0.003753461 -0.006221835 -0.006658118 6 H 0.003467962 -0.004671397 -0.000889347 7 H 0.000326841 0.005677473 -0.003994020 8 H -0.001415783 0.004517481 0.002500501 9 H 0.002415189 0.016516429 0.024514500 $VIB IVIB= 2 IATOM= 1 ICOORD= 2 E= -154.0735523927 -6.794602294E-03-7.124949231E-03-1.905228269E-02 9.246276282E-03-6.163212481E-03 -4.213330280E-03-7.532828406E-03-2.556908967E-03 2.236511313E-03-3.466515565E-03 2.691930108E-05 5.555584225E-03 3.753460637E-03-6.221834653E-03-6.658117531E-03 3.467962324E-03-4.671397351E-03-8.893466106E-04 3.268408406E-04 5.677473062E-03 -3.994019807E-03-1.415782838E-03 4.517481464E-03 2.500501151E-03 2.415189021E-03 1.651642885E-02 2.451450022E-02 1.423346032E+00-3.963087049E-02 1.250612589E+00 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.037968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 29.4 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.7 SECONDS, CPU UTILIZATION IS 98.92% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 29.4 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.7 SECONDS, CPU UTILIZATION IS 98.92% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0734039294 -154.0734039294 0.001671652 0.000000000 1326419 941 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0734146524 -0.0000107231 0.000669760 0.000341035 1308451 3750 3 2 0 -154.0734157848 -0.0000011323 0.000348881 0.000143255 1300227 4476 4 3 0 -154.0734160748 -0.0000002900 0.000069430 0.000014985 1290903 5192 5 4 0 -154.0734160839 -0.0000000092 0.000030485 0.000006958 1277049 6364 6 5 0 -154.0734160853 -0.0000000013 0.000005261 0.000001333 1266174 7270 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0734160853 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.62 TOTAL CPU TIME = 30.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 30.4 SECONDS, CPU UTILIZATION IS 98.81% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 30.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 30.4 SECONDS, CPU UTILIZATION IS 98.78% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.34 TOTAL CPU TIME = 30.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 30.7 SECONDS, CPU UTILIZATION IS 98.83% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008680920 -0.005932234 -0.021273567 2 C 0.010193457 -0.007399387 -0.003041462 3 C -0.007596919 -0.002455994 0.002164794 4 H -0.002847416 -0.000373543 0.005483191 5 H 0.003691838 -0.006170415 -0.006713908 6 H 0.003435030 -0.004666193 -0.000909005 7 H 0.000354946 0.005725266 -0.004017922 8 H -0.001417340 0.004516649 0.002511618 9 H 0.002867325 0.016755850 0.025796261 $VIB IVIB= 2 IATOM= 1 ICOORD= 3 E= -154.0734160853 -8.680920378E-03-5.932233696E-03-2.127356662E-02 1.019345674E-02-7.399386628E-03 -3.041462382E-03-7.596919200E-03-2.455994062E-03 2.164794165E-03-2.847416020E-03 -3.735425621E-04 5.483190578E-03 3.691837552E-03-6.170415327E-03-6.713907999E-03 3.435029766E-03-4.666193339E-03-9.090053173E-04 3.549462690E-04 5.725266359E-03 -4.017921816E-03-1.417340175E-03 4.516649034E-03 2.511618332E-03 2.867325449E-03 1.675585022E-02 2.579626106E-02 1.426445938E+00-5.939944039E-02 1.262922999E+00 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.037363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 30.4 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 30.7 SECONDS, CPU UTILIZATION IS 98.83% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 30.4 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 30.7 SECONDS, CPU UTILIZATION IS 98.83% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736656191 -154.0736656191 0.001116724 0.000000000 1329240 940 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736813836 -0.0000157644 0.000417629 0.000186846 1315116 3276 3 2 0 -154.0736825447 -0.0000011611 0.000285362 0.000079004 1304616 4325 4 3 0 -154.0736827074 -0.0000001628 0.000055540 0.000026001 1299531 4782 5 4 0 -154.0736827200 -0.0000000126 0.000015730 0.000005444 1279318 6487 6 5 0 -154.0736827211 -0.0000000010 0.000008516 0.000002379 1266221 7545 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736827211 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.62 TOTAL CPU TIME = 31.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.3 SECONDS, CPU UTILIZATION IS 98.85% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 31.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.4 SECONDS, CPU UTILIZATION IS 98.85% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 31.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.7 SECONDS, CPU UTILIZATION IS 98.83% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.006162486 -0.004737875 -0.016883015 2 C 0.004962512 -0.007841615 -0.004158667 3 C -0.005784156 -0.001640557 0.002221097 4 H -0.002501057 -0.000034995 0.005422767 5 H 0.004649106 -0.006283169 -0.006524640 6 H 0.003612354 -0.004521141 -0.000891337 7 H 0.000344451 0.005684709 -0.004000109 8 H -0.001401250 0.004518573 0.002501917 9 H 0.002280526 0.014856070 0.022311986 $VIB IVIB= 2 IATOM= 2 ICOORD= 1 E= -154.0736827211 -6.162486162E-03-4.737875183E-03-1.688301485E-02 4.962511762E-03-7.841614997E-03 -4.158666684E-03-5.784156226E-03-1.640556986E-03 2.221097121E-03-2.501056867E-03 -3.499522861E-05 5.422766795E-03 4.649106425E-03-6.283168861E-03-6.524639863E-03 3.612354261E-03-4.521141112E-03-8.913371112E-04 3.444505834E-04 5.684709078E-03 -4.000108846E-03-1.401250109E-03 4.518573139E-03 2.501917157E-03 2.280526334E-03 1.485607015E-02 2.231198628E-02 1.408501039E+00-5.215816564E-02 1.253878772E+00 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.115716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 31.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.7 SECONDS, CPU UTILIZATION IS 98.86% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 31.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.7 SECONDS, CPU UTILIZATION IS 98.83% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0734825154 -154.0734825154 0.001621817 0.000000000 1329262 946 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0734981978 -0.0000156824 0.000572906 0.000187085 1314024 3291 3 2 0 -154.0734994898 -0.0000012920 0.000304512 0.000075374 1305234 4168 4 3 0 -154.0734996624 -0.0000001726 0.000074449 0.000026830 1298790 4635 5 4 0 -154.0734996782 -0.0000000158 0.000013590 0.000007358 1279000 6450 6 5 0 -154.0734996796 -0.0000000014 0.000007609 0.000002968 1267029 7336 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0734996796 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.64 TOTAL CPU TIME = 32.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.3 SECONDS, CPU UTILIZATION IS 98.86% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 32.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.4 SECONDS, CPU UTILIZATION IS 98.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 32.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.7 SECONDS, CPU UTILIZATION IS 98.84% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008724799 -0.002330953 -0.016643416 2 C 0.009937121 -0.013813772 -0.004388569 3 C -0.006936298 -0.000957833 0.002211285 4 H -0.002977840 0.001308071 0.004376691 5 H 0.004162404 -0.004934058 -0.005421326 6 H 0.003182966 -0.004825628 -0.000889717 7 H 0.000552381 0.005850946 -0.004003425 8 H -0.001216329 0.004680627 0.002518411 9 H 0.002020395 0.015022601 0.022240066 $VIB IVIB= 2 IATOM= 2 ICOORD= 2 E= -154.0734996796 -8.724798959E-03-2.330952904E-03-1.664341566E-02 9.937121124E-03-1.381377184E-02 -4.388569335E-03-6.936298456E-03-9.578331346E-04 2.211284561E-03-2.977839857E-03 1.308071216E-03 4.376691238E-03 4.162403546E-03-4.934058066E-03-5.421325587E-03 3.182965519E-03-4.825627964E-03-8.897166271E-04 5.523814450E-04 5.850945601E-03 -4.003425237E-03-1.216329072E-03 4.680626565E-03 2.518410899E-03 2.020394711E-03 1.502260053E-02 2.224006575E-02 1.433231692E+00-7.306182751E-02 1.253994140E+00 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.044714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 32.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.7 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 32.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.7 SECONDS, CPU UTILIZATION IS 98.87% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735142857 -154.0735142857 0.001434082 0.000000000 1330202 941 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735284329 -0.0000141471 0.000469266 0.000142490 1313646 3404 3 2 0 -154.0735297974 -0.0000013646 0.000311390 0.000050092 1301848 4353 4 3 0 -154.0735300060 -0.0000002086 0.000027730 0.000009940 1297383 4710 5 4 0 -154.0735300081 -0.0000000021 0.000010847 0.000004171 1272005 6916 6 5 0 -154.0735300084 -0.0000000003 0.000004943 0.000001528 1261571 7640 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735300084 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.61 TOTAL CPU TIME = 32.9 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 33.3 SECONDS, CPU UTILIZATION IS 98.86% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 32.9 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 33.3 SECONDS, CPU UTILIZATION IS 98.83% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.34 TOTAL CPU TIME = 33.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 33.7 SECONDS, CPU UTILIZATION IS 98.84% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.007761087 -0.003828354 -0.015753994 2 C 0.010198491 -0.007916298 -0.011217110 3 C -0.007628206 -0.002453755 0.003241626 4 H -0.003315253 -0.001282294 0.007962958 5 H 0.004220149 -0.005221270 -0.004117715 6 H 0.003429856 -0.004674066 -0.000872415 7 H 0.000053082 0.005508059 -0.004025981 8 H -0.001113306 0.004745322 0.002514738 9 H 0.001916274 0.015122656 0.022267894 $VIB IVIB= 2 IATOM= 2 ICOORD= 3 E= -154.0735300084 -7.761087373E-03-3.828354044E-03-1.575399402E-02 1.019849071E-02-7.916297733E-03 -1.121711032E-02-7.628205610E-03-2.453754513E-03 3.241626065E-03-3.315252707E-03 -1.282293869E-03 7.962957971E-03 4.220149241E-03-5.221270211E-03-4.117715357E-03 3.429856292E-03-4.674066340E-03-8.724154614E-04 5.308161628E-05 5.508058752E-03 -4.025981007E-03-1.113306129E-03 4.745322056E-03 2.514738024E-03 1.916273964E-03 1.512265590E-02 2.226789411E-02 1.430086429E+00-5.634426468E-02 1.241589717E+00 1 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.364025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 33.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 33.7 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 33.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 33.7 SECONDS, CPU UTILIZATION IS 98.84% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0734887987 -154.0734887987 0.001226056 0.000000000 1329537 936 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735002246 -0.0000114259 0.000420667 0.000176080 1313807 3443 3 2 0 -154.0735011261 -0.0000009015 0.000239401 0.000051395 1303128 4501 4 3 0 -154.0735012334 -0.0000001072 0.000034944 0.000014772 1296318 5061 5 4 0 -154.0735012396 -0.0000000063 0.000010392 0.000005614 1277313 6630 6 5 0 -154.0735012401 -0.0000000004 0.000003575 0.000001303 1256706 8037 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735012401 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.69 TOTAL CPU TIME = 34.0 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.4 SECONDS, CPU UTILIZATION IS 98.87% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 34.0 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.4 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 34.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.7 SECONDS, CPU UTILIZATION IS 98.85% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.007631452 -0.003692860 -0.016852772 2 C 0.012080728 -0.006918381 -0.004171675 3 C -0.013512718 -0.002152939 0.002225913 4 H -0.003140611 -0.000163093 0.005578294 5 H 0.004004891 -0.006366046 -0.006666798 6 H 0.005771637 -0.005908196 -0.000924410 7 H 0.000955223 0.005746172 -0.004060025 8 H -0.000797201 0.004604071 0.002603137 9 H 0.002269502 0.014851272 0.022268336 $VIB IVIB= 2 IATOM= 3 ICOORD= 1 E= -154.0735012401 -7.631451762E-03-3.692860204E-03-1.685277215E-02 1.208072807E-02-6.918381380E-03 -4.171675185E-03-1.351271775E-02-2.152939053E-03 2.225913321E-03-3.140610989E-03 -1.630927197E-04 5.578293721E-03 4.004891387E-03-6.366046454E-03-6.666798290E-03 5.771637479E-03-5.908195801E-03-9.244098198E-04 9.552228885E-04 5.746171983E-03 -4.060024779E-03-7.972012188E-04 4.604071451E-03 2.603136861E-03 2.269501891E-03 1.485127218E-02 2.226833632E-02 1.428957844E+00-5.587133736E-02 1.252866196E+00 1 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.449468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 34.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.7 SECONDS, CPU UTILIZATION IS 98.85% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 34.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.7 SECONDS, CPU UTILIZATION IS 98.85% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735384726 -154.0735384726 0.001319228 0.000000000 1329527 939 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735500319 -0.0000115593 0.000536878 0.000153120 1312311 3464 3 2 0 -154.0735510803 -0.0000010484 0.000304183 0.000057764 1302197 4384 4 3 0 -154.0735512236 -0.0000001433 0.000034323 0.000011762 1296494 4829 5 4 0 -154.0735512277 -0.0000000041 0.000007146 0.000003194 1275714 6750 6 5 0 -154.0735512281 -0.0000000004 0.000002739 0.000000932 1253857 8378 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735512281 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.73 TOTAL CPU TIME = 35.1 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.5 SECONDS, CPU UTILIZATION IS 98.87% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 35.1 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.5 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.38 TOTAL CPU TIME = 35.5 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.9 SECONDS, CPU UTILIZATION IS 98.86% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008510639 -0.003855632 -0.016851048 2 C 0.011064925 -0.006097611 -0.004139549 3 C -0.007232953 -0.008655025 0.002227104 4 H -0.002934688 -0.000084508 0.005586051 5 H 0.004189076 -0.006289387 -0.006679192 6 H 0.002190265 -0.003114002 -0.000864994 7 H 0.000344845 0.007272107 -0.005280131 8 H -0.001376254 0.006010640 0.003751389 9 H 0.002265423 0.014813417 0.022250371 $VIB IVIB= 2 IATOM= 3 ICOORD= 2 E= -154.0735512281 -8.510639162E-03-3.855631510E-03-1.685104775E-02 1.106492499E-02-6.097610938E-03 -4.139548601E-03-7.232952551E-03-8.655024912E-03 2.227103701E-03-2.934687560E-03 -8.450760484E-05 5.586051102E-03 4.189075746E-03-6.289386924E-03-6.679192491E-03 2.190264984E-03-3.114002315E-03-8.649942800E-04 3.448445300E-04 7.272107063E-03 -5.280131342E-03-1.376254078E-03 6.010640500E-03 3.751389060E-03 2.265423099E-03 1.481341664E-02 2.225037060E-02 1.432102913E+00-5.962717117E-02 1.252696438E+00 1 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.046453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 35.5 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.9 SECONDS, CPU UTILIZATION IS 98.86% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 35.5 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.9 SECONDS, CPU UTILIZATION IS 98.89% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735849236 -154.0735849236 0.001316365 0.000000000 1330928 941 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735964541 -0.0000115305 0.000471805 0.000163876 1311421 3584 3 2 0 -154.0735975898 -0.0000011358 0.000301544 0.000056220 1300397 4466 4 3 0 -154.0735977579 -0.0000001681 0.000030139 0.000004498 1295428 4877 5 4 0 -154.0735977587 -0.0000000008 0.000008937 0.000001446 1265649 7184 6 5 0 -154.0735977588 -0.0000000001 0.000002686 0.000001068 1249246 8262 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735977588 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.55 TOTAL CPU TIME = 36.0 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.4 SECONDS, CPU UTILIZATION IS 98.85% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 36.0 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.5 SECONDS, CPU UTILIZATION IS 98.88% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.30 TOTAL CPU TIME = 36.4 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.8 SECONDS, CPU UTILIZATION IS 98.88% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008132711 -0.003738503 -0.016906303 2 C 0.010224685 -0.007618849 -0.003117315 3 C -0.007590934 -0.002386980 -0.004023927 4 H -0.003414548 -0.000370493 0.005547727 5 H 0.004287878 -0.006208263 -0.006686907 6 H 0.003405339 -0.004650722 -0.000282625 7 H 0.000324534 0.004404888 -0.001658686 8 H -0.001353534 0.005744051 0.004868741 9 H 0.002249291 0.014824870 0.022259296 $VIB IVIB= 2 IATOM= 3 ICOORD= 3 E= -154.0735977588 -8.132711297E-03-3.738502515E-03-1.690630297E-02 1.022468472E-02-7.618848804E-03 -3.117315426E-03-7.590933680E-03-2.386979708E-03-4.023927235E-03-3.414547989E-03 -3.704934486E-04 5.547726774E-03 4.287877954E-03-6.208263054E-03-6.686906959E-03 3.405339167E-03-4.650721812E-03-2.826245667E-04 3.245342336E-04 4.404888030E-03 -1.658686075E-03-1.353534046E-03 5.744051370E-03 4.868740824E-03 2.249290934E-03 1.482486994E-02 2.225929563E-02 1.428771303E+00-5.809147590E-02 1.248821633E+00 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.126143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 36.4 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.8 SECONDS, CPU UTILIZATION IS 98.88% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 36.4 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.8 SECONDS, CPU UTILIZATION IS 98.89% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735703904 -154.0735703904 0.000562893 0.000000000 1329288 941 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735716655 -0.0000012751 0.000151842 0.000055587 1301686 4423 3 2 0 -154.0735717809 -0.0000001154 0.000078701 0.000021890 1291017 5463 4 3 0 -154.0735718008 -0.0000000199 0.000014232 0.000004845 1286095 5910 5 4 0 -154.0735718011 -0.0000000003 0.000006265 0.000002336 1257029 8158 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735718011 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.49 TOTAL CPU TIME = 36.9 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 37.3 SECONDS, CPU UTILIZATION IS 98.87% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 36.9 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 37.3 SECONDS, CPU UTILIZATION IS 98.87% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 37.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 37.6 SECONDS, CPU UTILIZATION IS 98.88% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008008616 -0.004097475 -0.016573896 2 C 0.010849229 -0.007456924 -0.004336591 3 C -0.007613241 -0.002267390 0.001930330 4 H -0.003872200 -0.000229727 0.005701260 5 H 0.003980603 -0.006401224 -0.006633430 6 H 0.003424825 -0.004681908 -0.000887468 7 H 0.000402188 0.005749014 -0.004005701 8 H -0.001427094 0.004531353 0.002532033 9 H 0.002264306 0.014854280 0.022273463 $VIB IVIB= 2 IATOM= 4 ICOORD= 1 E= -154.0735718011 -8.008615544E-03-4.097475163E-03-1.657389572E-02 1.084922857E-02-7.456923790E-03 -4.336590748E-03-7.613240883E-03-2.267389789E-03 1.930329626E-03-3.872199674E-03 -2.297267979E-04 5.701260336E-03 3.980603175E-03-6.401223592E-03-6.633430242E-03 3.424824704E-03-4.681907750E-03-8.874678226E-04 4.021879895E-04 5.749014238E-03 -4.005701204E-03-1.427094283E-03 4.531352689E-03 2.532033177E-03 2.264305951E-03 1.485427995E-02 2.227346260E-02 1.430321787E+00-5.735349899E-02 1.252275162E+00 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.341638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 37.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 37.6 SECONDS, CPU UTILIZATION IS 98.91% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 37.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 37.6 SECONDS, CPU UTILIZATION IS 98.88% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735938497 -154.0735938497 0.000812469 0.000000000 1329284 942 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735964561 -0.0000026063 0.000208885 0.000080761 1302819 4317 3 2 0 -154.0735966943 -0.0000002382 0.000154573 0.000033528 1295645 4929 4 3 0 -154.0735967369 -0.0000000427 0.000028242 0.000008725 1289593 5444 5 4 0 -154.0735967381 -0.0000000011 0.000007395 0.000003788 1269802 7042 6 5 0 -154.0735967382 -0.0000000001 0.000001801 0.000000556 1251198 8261 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735967382 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.60 TOTAL CPU TIME = 37.8 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.2 SECONDS, CPU UTILIZATION IS 98.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 37.8 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.2 SECONDS, CPU UTILIZATION IS 98.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 38.1 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.6 SECONDS, CPU UTILIZATION IS 98.89% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008291170 -0.003551862 -0.017046698 2 C 0.010370102 -0.006133642 -0.005254324 3 C -0.007582487 -0.002363453 0.002026999 4 H -0.003174465 -0.001829558 0.006897928 5 H 0.003995847 -0.006541497 -0.006504420 6 H 0.003443180 -0.004674235 -0.000887803 7 H 0.000382277 0.005719886 -0.004010670 8 H -0.001425952 0.004534782 0.002524987 9 H 0.002282668 0.014839579 0.022254000 $VIB IVIB= 2 IATOM= 4 ICOORD= 2 E= -154.0735967382 -8.291170005E-03-3.551861584E-03-1.704669768E-02 1.037010202E-02-6.133642130E-03 -5.254324351E-03-7.582486824E-03-2.363453201E-03 2.026999213E-03-3.174464712E-03 -1.829558085E-03 6.897928415E-03 3.995846662E-03-6.541497087E-03-6.504419568E-03 3.443179671E-03-4.674234735E-03-8.878033826E-04 3.822770048E-04 5.719885985E-03 -4.010670234E-03-1.425951973E-03 4.534782029E-03 2.524987157E-03 2.282668161E-03 1.483957881E-02 2.225400043E-02 1.428932602E+00-5.433318143E-02 1.250387532E+00 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.617715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 38.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.6 SECONDS, CPU UTILIZATION IS 98.89% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 38.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.6 SECONDS, CPU UTILIZATION IS 98.89% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736457205 -154.0736457205 0.000894608 0.000000000 1329292 938 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736494648 -0.0000037443 0.000272547 0.000080316 1302701 4332 3 2 0 -154.0736498094 -0.0000003447 0.000195527 0.000030582 1297104 4806 4 3 0 -154.0736498702 -0.0000000607 0.000037595 0.000008782 1289002 5341 5 4 0 -154.0736498717 -0.0000000015 0.000010427 0.000004345 1271710 6842 6 5 0 -154.0736498720 -0.0000000003 0.000002663 0.000000585 1251876 8078 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736498720 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.63 TOTAL CPU TIME = 38.8 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 39.2 SECONDS, CPU UTILIZATION IS 98.93% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 38.8 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 39.2 SECONDS, CPU UTILIZATION IS 98.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.34 TOTAL CPU TIME = 39.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 39.6 SECONDS, CPU UTILIZATION IS 98.91% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008080498 -0.003774007 -0.016945547 2 C 0.010065452 -0.008813871 -0.001702436 3 C -0.007594212 -0.002444865 0.002190713 4 H -0.003001103 0.001183667 0.003033732 5 H 0.003976267 -0.006562668 -0.006424570 6 H 0.003426343 -0.004671404 -0.000888291 7 H 0.000344551 0.005711695 -0.004029467 8 H -0.001418789 0.004533501 0.002510898 9 H 0.002281990 0.014837953 0.022254969 $VIB IVIB= 2 IATOM= 4 ICOORD= 3 E= -154.0736498720 -8.080497655E-03-3.774007079E-03-1.694554741E-02 1.006545191E-02-8.813871010E-03 -1.702436139E-03-7.594211663E-03-2.444865068E-03 2.190712502E-03-3.001103313E-03 1.183666517E-03 3.033731737E-03 3.976266879E-03-6.562668413E-03-6.424569729E-03 3.426342653E-03-4.671404049E-03-8.882908331E-04 3.445505955E-04 5.711694686E-03 -4.029466882E-03-1.418789353E-03 4.533501099E-03 2.510897571E-03 2.281989951E-03 1.483795332E-02 2.225496919E-02 1.428707931E+00-6.133215910E-02 1.256748962E+00 1 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.129998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 39.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 39.6 SECONDS, CPU UTILIZATION IS 98.91% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 39.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 39.6 SECONDS, CPU UTILIZATION IS 98.91% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736418134 -154.0736418134 0.000541125 0.000000000 1329286 944 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736430668 -0.0000012534 0.000146279 0.000057799 1302545 4341 3 2 0 -154.0736431794 -0.0000001126 0.000075174 0.000022731 1292190 5308 4 3 0 -154.0736431978 -0.0000000183 0.000009162 0.000003170 1285772 5887 5 4 0 -154.0736431979 -0.0000000002 0.000003383 0.000002367 1258724 7998 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736431979 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.58 TOTAL CPU TIME = 39.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.2 SECONDS, CPU UTILIZATION IS 98.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 39.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.2 SECONDS, CPU UTILIZATION IS 98.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.39 TOTAL CPU TIME = 40.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.6 SECONDS, CPU UTILIZATION IS 98.82% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008107662 -0.004012803 -0.017171323 2 C 0.010862431 -0.007451461 -0.003927294 3 C -0.007602871 -0.002279119 0.002496571 4 H -0.003154560 -0.000192817 0.005541369 5 H 0.003271928 -0.006457960 -0.006815546 6 H 0.003426131 -0.004680428 -0.000890612 7 H 0.000328961 0.005696899 -0.004018950 8 H -0.001355581 0.004583287 0.002518517 9 H 0.002331223 0.014794401 0.022267268 $VIB IVIB= 2 IATOM= 5 ICOORD= 1 E= -154.0736431979 -8.107662359E-03-4.012803249E-03-1.717132287E-02 1.086243118E-02-7.451460602E-03 -3.927294361E-03-7.602871188E-03-2.279118555E-03 2.496571117E-03-3.154559878E-03 -1.928168855E-04 5.541369197E-03 3.271928239E-03-6.457959874E-03-6.815545598E-03 3.426131218E-03-4.680428288E-03-8.906122798E-04 3.289607122E-04 5.696899365E-03 -4.018950080E-03-1.355580962E-03 4.583287369E-03 2.518517316E-03 2.331223041E-03 1.479440072E-02 2.226726756E-02 1.429342325E+00-5.712965934E-02 1.253452588E+00 1 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.303806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 40.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.6 SECONDS, CPU UTILIZATION IS 98.82% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 40.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.6 SECONDS, CPU UTILIZATION IS 98.79% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735322323 -154.0735322323 0.000817291 0.000000000 1329287 943 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735347422 -0.0000025099 0.000204778 0.000075063 1302184 4311 3 2 0 -154.0735349679 -0.0000002257 0.000142210 0.000039769 1296751 4824 4 3 0 -154.0735350061 -0.0000000382 0.000025853 0.000004372 1288874 5483 5 4 0 -154.0735350068 -0.0000000007 0.000006525 0.000003769 1267857 7097 6 5 0 -154.0735350067 0.0000000001 0.000001979 0.000000424 1249457 8435 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735350067 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.60 TOTAL CPU TIME = 40.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.2 SECONDS, CPU UTILIZATION IS 98.84% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 40.8 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.2 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.30 TOTAL CPU TIME = 41.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.5 SECONDS, CPU UTILIZATION IS 98.82% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008166166 -0.003597816 -0.016642388 2 C 0.010325301 -0.006169736 -0.003020401 3 C -0.007582254 -0.002365018 0.002391479 4 H -0.003145174 -0.000338242 0.005395448 5 H 0.003936447 -0.007972956 -0.008001408 6 H 0.003439502 -0.004675409 -0.000891389 7 H 0.000331780 0.005702012 -0.004012467 8 H -0.001375108 0.004552707 0.002523068 9 H 0.002235673 0.014864458 0.022258057 $VIB IVIB= 2 IATOM= 5 ICOORD= 2 E= -154.0735350067 -8.166166462E-03-3.597815976E-03-1.664238784E-02 1.032530076E-02-6.169735519E-03 -3.020401376E-03-7.582253672E-03-2.365018262E-03 2.391479074E-03-3.145174028E-03 -3.382416546E-04 5.395448427E-03 3.936446671E-03-7.972955960E-03-8.001408030E-03 3.439501765E-03-4.675409197E-03-8.913885453E-04 3.317802619E-04 5.702011958E-03 -4.012466674E-03-1.375108122E-03 4.552706994E-03 2.523068054E-03 2.235672824E-03 1.486445762E-02 2.225805691E-02 1.429134135E+00-5.593018822E-02 1.255379822E+00 1 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.732939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 41.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.6 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 41.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.6 SECONDS, CPU UTILIZATION IS 98.82% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735230115 -154.0735230115 0.000885848 0.000000000 1329299 943 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735267492 -0.0000037378 0.000274246 0.000095774 1303206 4236 3 2 0 -154.0735270813 -0.0000003321 0.000161479 0.000041757 1297224 4817 4 3 0 -154.0735271389 -0.0000000575 0.000037758 0.000006277 1288345 5436 5 4 0 -154.0735271400 -0.0000000011 0.000009329 0.000004780 1270921 6798 6 5 0 -154.0735271401 -0.0000000001 0.000002555 0.000000418 1250126 8284 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735271401 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.61 TOTAL CPU TIME = 41.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.2 SECONDS, CPU UTILIZATION IS 98.81% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 41.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.2 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 42.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.5 SECONDS, CPU UTILIZATION IS 98.85% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008158206 -0.003757984 -0.016909829 2 C 0.010356529 -0.006413176 -0.001654161 3 C -0.007608177 -0.002479619 0.002188809 4 H -0.003102883 -0.000026053 0.005804269 5 H 0.003856631 -0.007717642 -0.009264846 6 H 0.003444281 -0.004666004 -0.000889206 7 H 0.000347843 0.005708341 -0.004022394 8 H -0.001414677 0.004530674 0.002504659 9 H 0.002278658 0.014821463 0.022242699 $VIB IVIB= 2 IATOM= 5 ICOORD= 3 E= -154.0735271401 -8.158206300E-03-3.757983617E-03-1.690982940E-02 1.035652948E-02-6.413176125E-03 -1.654160741E-03-7.608176518E-03-2.479618533E-03 2.188809221E-03-3.102882987E-03 -2.605281476E-05 5.804268700E-03 3.856631116E-03-7.717641671E-03-9.264845724E-03 3.444281419E-03-4.666004467E-03-8.892058235E-04 3.478428955E-04 5.708340832E-03 -4.022394025E-03-1.414677376E-03 4.530673867E-03 2.504659256E-03 2.278658268E-03 1.482146253E-02 2.224269854E-02 1.429570108E+00-5.443767842E-02 1.255672894E+00 1 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.038568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 42.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.5 SECONDS, CPU UTILIZATION IS 98.82% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 42.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.5 SECONDS, CPU UTILIZATION IS 98.85% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736242961 -154.0736242961 0.000822456 0.000000000 1329325 938 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736279175 -0.0000036214 0.000327737 0.000111036 1305639 4297 3 2 0 -154.0736282437 -0.0000003261 0.000156037 0.000044847 1298367 4880 4 3 0 -154.0736282968 -0.0000000532 0.000034868 0.000005745 1287491 5635 5 4 0 -154.0736282981 -0.0000000012 0.000009337 0.000003337 1272240 6956 6 5 0 -154.0736282981 -0.0000000001 0.000002084 0.000000641 1249833 8270 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736282981 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.59 TOTAL CPU TIME = 42.6 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 43.1 SECONDS, CPU UTILIZATION IS 98.84% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 42.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 43.1 SECONDS, CPU UTILIZATION IS 98.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 43.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 43.5 SECONDS, CPU UTILIZATION IS 98.85% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008020752 -0.003731044 -0.016860249 2 C 0.010395225 -0.007868622 -0.004152414 3 C -0.005219245 -0.003717834 0.002176488 4 H -0.003143359 -0.000177945 0.005558691 5 H 0.003993301 -0.006384840 -0.006654346 6 H 0.000851495 -0.003240013 -0.000853148 7 H 0.000318577 0.005718008 -0.003998496 8 H -0.001444198 0.004556552 0.002511090 9 H 0.002268958 0.014845739 0.022272385 $VIB IVIB= 2 IATOM= 6 ICOORD= 1 E= -154.0736282981 -8.020751843E-03-3.731043867E-03-1.686024896E-02 1.039522454E-02-7.868621726E-03 -4.152413807E-03-5.219245196E-03-3.717834309E-03 2.176487628E-03-3.143359116E-03 -1.779451245E-04 5.558691164E-03 3.993300531E-03-6.384840497E-03-6.654346002E-03 8.514945500E-04-3.240013062E-03-8.531484810E-04 3.185768261E-04 5.718007538E-03 -3.998496483E-03-1.444197835E-03 4.556552227E-03 2.511090286E-03 2.268957549E-03 1.484573882E-02 2.227238466E-02 1.432261825E+00-5.967310042E-02 1.252863886E+00 1 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.761846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 43.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 43.5 SECONDS, CPU UTILIZATION IS 98.83% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 43.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 43.5 SECONDS, CPU UTILIZATION IS 98.85% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735492782 -154.0735492782 0.000757481 0.000000000 1329279 941 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735517871 -0.0000025089 0.000228874 0.000072924 1304808 4315 3 2 0 -154.0735520177 -0.0000002306 0.000137888 0.000030213 1294470 5072 4 3 0 -154.0735520545 -0.0000000367 0.000017129 0.000004469 1288099 5687 5 4 0 -154.0735520552 -0.0000000007 0.000005436 0.000001775 1265621 7402 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735520552 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.51 TOTAL CPU TIME = 43.5 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.0 SECONDS, CPU UTILIZATION IS 98.84% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 43.5 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.0 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 43.8 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.4 SECONDS, CPU UTILIZATION IS 98.85% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008061869 -0.003766704 -0.016857432 2 C 0.010362769 -0.007770678 -0.004151986 3 C -0.008854333 -0.000919586 0.002234670 4 H -0.003145707 -0.000191298 0.005565218 5 H 0.003991477 -0.006395650 -0.006660560 6 H 0.004824929 -0.006283364 -0.000916849 7 H 0.000175209 0.005825403 -0.003992134 8 H -0.001574231 0.004657013 0.002513851 9 H 0.002281757 0.014844864 0.022265221 $VIB IVIB= 2 IATOM= 6 ICOORD= 2 E= -154.0735520552 -8.061868607E-03-3.766703629E-03-1.685743236E-02 1.036276873E-02-7.770677647E-03 -4.151985664E-03-8.854333384E-03-9.195859494E-04 2.234670475E-03-3.145707202E-03 -1.912983892E-04 5.565218479E-03 3.991476857E-03-6.395650467E-03-6.660560299E-03 4.824928962E-03-6.283364359E-03-9.168491626E-04 1.752086560E-04 5.825403402E-03 -3.992133840E-03-1.574231261E-03 4.657012964E-03 2.513851387E-03 2.281757248E-03 1.484486407E-02 2.226522098E-02 1.425923272E+00-5.633110040E-02 1.253045895E+00 1 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.079863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 43.9 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.4 SECONDS, CPU UTILIZATION IS 98.85% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 43.9 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.4 SECONDS, CPU UTILIZATION IS 98.85% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735936356 -154.0735936356 0.000622176 0.000000000 1329409 941 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735949781 -0.0000013426 0.000167001 0.000053743 1301169 4483 3 2 0 -154.0735950956 -0.0000001175 0.000077678 0.000021197 1290511 5396 4 3 0 -154.0735951123 -0.0000000166 0.000007578 0.000001771 1281771 6088 5 4 0 -154.0735951123 -0.0000000001 0.000002602 0.000000769 1245388 8467 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735951123 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.51 TOTAL CPU TIME = 44.4 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.9 SECONDS, CPU UTILIZATION IS 98.86% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 44.4 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.9 SECONDS, CPU UTILIZATION IS 98.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 44.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 45.2 SECONDS, CPU UTILIZATION IS 98.87% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008122503 -0.003763641 -0.016879445 2 C 0.010213445 -0.007614986 -0.004129916 3 C -0.007645063 -0.002435811 0.002818990 4 H -0.003130704 -0.000183969 0.005568995 5 H 0.004001805 -0.006390766 -0.006663009 6 H 0.003475596 -0.004699665 -0.001452906 7 H 0.000601869 0.005542501 -0.004039000 8 H -0.001677984 0.004708216 0.002511374 9 H 0.002283540 0.014838121 0.022264917 $VIB IVIB= 2 IATOM= 6 ICOORD= 3 E= -154.0735951123 -8.122503037E-03-3.763641037E-03-1.687944492E-02 1.021344479E-02-7.614985594E-03 -4.129916225E-03-7.645063140E-03-2.435811310E-03 2.818989962E-03-3.130703832E-03 -1.839690053E-04 5.568995177E-03 4.001804621E-03-6.390766253E-03-6.663009144E-03 3.475596215E-03-4.699664545E-03-1.452906315E-03 6.018688183E-04 5.542500933E-03 -4.038999675E-03-1.677984462E-03 4.708215836E-03 2.511373938E-03 2.283540027E-03 1.483812097E-02 2.226491720E-02 1.428909839E+00-5.726871945E-02 1.251635066E+00 1 ATOM 7 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.412780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 44.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 45.2 SECONDS, CPU UTILIZATION IS 98.87% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 44.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 45.2 SECONDS, CPU UTILIZATION IS 98.85% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736058042 -154.0736058042 0.000606070 0.000000000 1329302 938 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736071212 -0.0000013170 0.000158384 0.000065138 1301237 4460 3 2 0 -154.0736072341 -0.0000001129 0.000075950 0.000027856 1291369 5348 4 3 0 -154.0736072507 -0.0000000166 0.000007611 0.000004378 1284076 5961 5 4 0 -154.0736072510 -0.0000000002 0.000002610 0.000002081 1260689 7662 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736072510 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.52 TOTAL CPU TIME = 45.2 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 45.8 SECONDS, CPU UTILIZATION IS 98.86% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 45.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 45.8 SECONDS, CPU UTILIZATION IS 98.89% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 45.6 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 46.1 SECONDS, CPU UTILIZATION IS 98.87% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008160913 -0.003779719 -0.016847654 2 C 0.010217351 -0.007403445 -0.004437069 3 C -0.006993810 -0.002465883 0.002199147 4 H -0.003073472 -0.000146334 0.005569158 5 H 0.003988859 -0.006399965 -0.006658221 6 H 0.003411806 -0.004836584 -0.000630631 7 H -0.000257387 0.005657753 -0.003986520 8 H -0.001410176 0.004532636 0.002527896 9 H 0.002277742 0.014841541 0.022263894 $VIB IVIB= 2 IATOM= 7 ICOORD= 1 E= -154.0736072510 -8.160913161E-03-3.779719253E-03-1.684765428E-02 1.021735065E-02-7.403445447E-03 -4.437068986E-03-6.993809566E-03-2.465883137E-03 2.199146964E-03-3.073471653E-03 -1.463337240E-04 5.569157968E-03 3.988859397E-03-6.399964771E-03-6.658220682E-03 3.411805927E-03-4.836583504E-03-6.306309963E-04-2.573867433E-04 5.657752926E-03 -3.986519582E-03-1.410176426E-03 4.532635656E-03 2.527895571E-03 2.277741573E-03 1.484154125E-02 2.226389402E-02 1.428092623E+00-5.711569272E-02 1.253279949E+00 1 ATOM 7 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.703679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 45.6 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 46.1 SECONDS, CPU UTILIZATION IS 98.85% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 45.6 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 46.1 SECONDS, CPU UTILIZATION IS 98.87% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736526043 -154.0736526043 0.000778697 0.000000000 1329293 940 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736552140 -0.0000026097 0.000244191 0.000068302 1303237 4311 3 2 0 -154.0736554506 -0.0000002366 0.000141250 0.000042006 1295399 4961 4 3 0 -154.0736554879 -0.0000000374 0.000020002 0.000004197 1286166 5666 5 4 0 -154.0736554886 -0.0000000007 0.000005656 0.000002231 1266727 7261 6 5 0 -154.0736554888 -0.0000000001 0.000001621 0.000000695 1244709 8574 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736554888 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.57 TOTAL CPU TIME = 46.2 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 46.7 SECONDS, CPU UTILIZATION IS 98.87% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 46.2 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 46.7 SECONDS, CPU UTILIZATION IS 98.87% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 46.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.1 SECONDS, CPU UTILIZATION IS 98.85% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008135179 -0.003790864 -0.016839329 2 C 0.010195575 -0.007467972 -0.004343668 3 C -0.007568191 -0.000884346 0.000922026 4 H -0.003088378 -0.000170554 0.005574498 5 H 0.003994771 -0.006391760 -0.006659900 6 H 0.003447877 -0.004547710 -0.001052029 7 H 0.000292265 0.004026221 -0.002570985 8 H -0.001416456 0.004386022 0.002701693 9 H 0.002277715 0.014840962 0.022267694 $VIB IVIB= 2 IATOM= 7 ICOORD= 2 E= -154.0736554888 -8.135178667E-03-3.790863880E-03-1.683932862E-02 1.019557454E-02-7.467971518E-03 -4.343668442E-03-7.568190529E-03-8.843463675E-04 9.220259799E-04-3.088377647E-03 -1.705536819E-04 5.574498372E-03 3.994771387E-03-6.391760232E-03-6.659900399E-03 3.447877107E-03-4.547709977E-03-1.052028655E-03 2.922654081E-04 4.026221104E-03 -2.570984692E-03-1.416456219E-03 4.386022399E-03 2.701692736E-03 2.277714623E-03 1.484096215E-02 2.226769372E-02 1.429871658E+00-5.639217394E-02 1.250466508E+00 1 ATOM 7 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.688984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 46.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.1 SECONDS, CPU UTILIZATION IS 98.87% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 46.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.1 SECONDS, CPU UTILIZATION IS 98.90% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735503385 -154.0735503385 0.000790131 0.000000000 1329285 942 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735538802 -0.0000035418 0.000318570 0.000083721 1302804 4380 3 2 0 -154.0735542089 -0.0000003287 0.000156358 0.000049108 1297135 4833 4 3 0 -154.0735542626 -0.0000000537 0.000032164 0.000005321 1286397 5623 5 4 0 -154.0735542633 -0.0000000008 0.000008498 0.000002606 1269237 6976 6 5 0 -154.0735542634 -0.0000000001 0.000002327 0.000000770 1246212 8405 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735542634 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.61 TOTAL CPU TIME = 47.2 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.7 SECONDS, CPU UTILIZATION IS 98.87% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 47.2 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.7 SECONDS, CPU UTILIZATION IS 98.87% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 47.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.0 SECONDS, CPU UTILIZATION IS 98.88% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008131099 -0.003745610 -0.016865629 2 C 0.010227770 -0.007607217 -0.004160423 3 C -0.007647823 -0.003724157 0.004518995 4 H -0.003126791 -0.000184342 0.005550033 5 H 0.003995811 -0.006389388 -0.006673777 6 H 0.003448933 -0.004649748 -0.000915908 7 H 0.000371804 0.007106037 -0.006492640 8 H -0.001415674 0.004358417 0.002767841 9 H 0.002277069 0.014836008 0.022271509 $VIB IVIB= 2 IATOM= 7 ICOORD= 3 E= -154.0735542634 -8.131098648E-03-3.745610446E-03-1.686562949E-02 1.022776972E-02-7.607216525E-03 -4.160422880E-03-7.647823378E-03-3.724157170E-03 4.518994517E-03-3.126791339E-03 -1.843421571E-04 5.550033367E-03 3.995811392E-03-6.389387740E-03-6.673777299E-03 3.448932933E-03-4.649747934E-03-9.159075743E-04 3.718043458E-04 7.106037159E-03 -6.492640246E-03-1.415673978E-03 4.358417217E-03 2.767840604E-03 2.277068954E-03 1.483600760E-02 2.227150900E-02 1.428613769E+00-6.008707771E-02 1.255236772E+00 1 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.449516 1.665208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 47.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.0 SECONDS, CPU UTILIZATION IS 98.88% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 47.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.0 SECONDS, CPU UTILIZATION IS 98.88% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0735881570 -154.0735881570 0.000623421 0.000000000 1329306 936 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0735894841 -0.0000013272 0.000161476 0.000046071 1302239 4404 3 2 0 -154.0735895967 -0.0000001125 0.000075683 0.000019544 1291400 5322 4 3 0 -154.0735896128 -0.0000000161 0.000008096 0.000003047 1283910 5988 5 4 0 -154.0735896129 -0.0000000001 0.000002078 0.000001015 1257428 7857 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0735896129 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.50 TOTAL CPU TIME = 48.0 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.5 SECONDS, CPU UTILIZATION IS 98.89% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 48.0 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.5 SECONDS, CPU UTILIZATION IS 98.89% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 48.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.9 SECONDS, CPU UTILIZATION IS 98.89% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008162543 -0.003766430 -0.016863660 2 C 0.010228398 -0.007416501 -0.003846997 3 C -0.006990885 -0.002430442 0.002268381 4 H -0.003146900 -0.000198451 0.005562044 5 H 0.004060277 -0.006350802 -0.006664855 6 H 0.003404996 -0.004829952 -0.001154473 7 H 0.000345869 0.005701482 -0.004014509 8 H -0.002028899 0.004455420 0.002451420 9 H 0.002289687 0.014835675 0.022262647 $VIB IVIB= 2 IATOM= 8 ICOORD= 1 E= -154.0735896129 -8.162542794E-03-3.766429806E-03-1.686365971E-02 1.022839775E-02-7.416501015E-03 -3.846997005E-03-6.990885461E-03-2.430441730E-03 2.268381395E-03-3.146899755E-03 -1.984506749E-04 5.562044204E-03 4.060277182E-03-6.350801651E-03-6.664854819E-03 3.404996380E-03-4.829951966E-03-1.154472750E-03 3.458690348E-04 5.701482059E-03 -4.014508527E-03-2.028899169E-03 4.455419818E-03 2.451420109E-03 2.289686835E-03 1.483567496E-02 2.226264710E-02 1.428521660E+00-5.742161191E-02 1.252279432E+00 1 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.655208 1.640755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 48.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.9 SECONDS, CPU UTILIZATION IS 98.90% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 48.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.9 SECONDS, CPU UTILIZATION IS 98.90% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736415904 -154.0736415904 0.000773663 0.000000000 1329297 938 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736440985 -0.0000025081 0.000231121 0.000084826 1303320 4249 3 2 0 -154.0736443246 -0.0000002261 0.000141952 0.000033004 1295232 4969 4 3 0 -154.0736443603 -0.0000000357 0.000020180 0.000004431 1286801 5546 5 4 0 -154.0736443611 -0.0000000008 0.000006018 0.000002089 1266599 7257 6 5 0 -154.0736443612 -0.0000000002 0.000001508 0.000000639 1244774 8536 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736443612 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.60 TOTAL CPU TIME = 48.9 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.5 SECONDS, CPU UTILIZATION IS 98.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 48.9 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.5 SECONDS, CPU UTILIZATION IS 98.89% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 49.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.8 SECONDS, CPU UTILIZATION IS 98.90% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008135712 -0.003784535 -0.016881621 2 C 0.010195971 -0.007471911 -0.003939350 3 C -0.007543480 -0.000982132 0.003457889 4 H -0.003139959 -0.000189371 0.005562884 5 H 0.004047869 -0.006374575 -0.006671112 6 H 0.003452769 -0.004549767 -0.000718732 7 H 0.000337042 0.005552405 -0.004193392 8 H -0.001499767 0.002967543 0.001115929 9 H 0.002285267 0.014832343 0.022267504 $VIB IVIB= 2 IATOM= 8 ICOORD= 2 E= -154.0736443612 -8.135712071E-03-3.784535310E-03-1.688162058E-02 1.019597141E-02-7.471911109E-03 -3.939350263E-03-7.543480411E-03-9.821318456E-04 3.457888853E-03-3.139958820E-03 -1.893708634E-04 5.562884165E-03 4.047869046E-03-6.374574573E-03-6.671111531E-03 3.452768828E-03-4.549766990E-03-7.187316757E-04 3.370421436E-04 5.552404960E-03 -4.193392045E-03-1.499766644E-03 2.967542906E-03 1.115929064E-03 2.285266519E-03 1.483234283E-02 2.226750401E-02 1.429813275E+00-5.610764764E-02 1.255778503E+00 1 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.630755 9 H -2.096141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 49.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.8 SECONDS, CPU UTILIZATION IS 98.90% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 49.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.9 SECONDS, CPU UTILIZATION IS 98.90% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736151238 -154.0736151238 0.000816075 0.000000000 1329303 938 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736187880 -0.0000036642 0.000323714 0.000089867 1302586 4297 3 2 0 -154.0736191321 -0.0000003441 0.000178801 0.000046297 1296852 4833 4 3 0 -154.0736191885 -0.0000000564 0.000033366 0.000004667 1287650 5507 5 4 0 -154.0736191895 -0.0000000010 0.000009285 0.000001936 1269693 6945 6 5 0 -154.0736191896 -0.0000000001 0.000002610 0.000000916 1248294 8231 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736191896 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.62 TOTAL CPU TIME = 49.9 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.5 SECONDS, CPU UTILIZATION IS 98.89% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 49.9 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.5 SECONDS, CPU UTILIZATION IS 98.89% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 50.2 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.8 SECONDS, CPU UTILIZATION IS 98.84% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008113345 -0.003785691 -0.016870821 2 C 0.010194815 -0.007619230 -0.004155818 3 C -0.007526992 -0.001195748 0.004607967 4 H -0.003123232 -0.000183235 0.005556116 5 H 0.003998660 -0.006388462 -0.006681175 6 H 0.003423894 -0.004677879 -0.000901410 7 H 0.000348197 0.005883445 -0.003764471 8 H -0.001490166 0.003122632 -0.000057490 9 H 0.002288168 0.014844167 0.022267103 $VIB IVIB= 2 IATOM= 8 ICOORD= 3 E= -154.0736191896 -8.113344930E-03-3.785690745E-03-1.687082107E-02 1.019481526E-02-7.619230014E-03 -4.155817536E-03-7.526991759E-03-1.195748371E-03 4.607966574E-03-3.123232120E-03 -1.832348705E-04 5.556115793E-03 3.998660459E-03-6.388462364E-03-6.681175344E-03 3.423893832E-03-4.677878540E-03-9.014098390E-04 3.481971039E-04 5.883445304E-03 -3.764470868E-03-1.490166265E-03 3.122632204E-03-5.749040550E-05 2.288168416E-03 1.484416740E-02 2.226710270E-02 1.429245783E+00-5.402668447E-02 1.256244449E+00 1 ATOM 9 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.106141 1.540467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 50.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.9 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 50.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.9 SECONDS, CPU UTILIZATION IS 98.86% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0736236452 -154.0736236452 0.001150124 0.000000000 1329280 941 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0736262707 -0.0000026255 0.000291663 0.000107200 1306348 4200 3 2 0 -154.0736265324 -0.0000002617 0.000184478 0.000032585 1293552 5229 4 3 0 -154.0736265838 -0.0000000514 0.000034726 0.000013990 1288942 5581 5 4 0 -154.0736265879 -0.0000000041 0.000010773 0.000004718 1271667 7069 6 5 0 -154.0736265884 -0.0000000005 0.000006101 0.000001504 1253622 8350 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0736265884 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.57 TOTAL CPU TIME = 50.9 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 51.4 SECONDS, CPU UTILIZATION IS 98.85% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 50.9 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 51.4 SECONDS, CPU UTILIZATION IS 98.85% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 51.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 51.8 SECONDS, CPU UTILIZATION IS 98.84% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.007576519 -0.003631912 -0.016271936 2 C 0.010220188 -0.007869859 -0.004506040 3 C -0.007610617 -0.002473905 0.002185755 4 H -0.003144001 -0.000178612 0.005574351 5 H 0.004058390 -0.006428934 -0.006660192 6 H 0.003428629 -0.004662807 -0.000881610 7 H 0.000345023 0.005706919 -0.004010454 8 H -0.001399107 0.004548147 0.002535174 9 H 0.001678013 0.014990963 0.022034953 $VIB IVIB= 2 IATOM= 9 ICOORD= 1 E= -154.0736265884 -7.576518993E-03-3.631912144E-03-1.627193603E-02 1.022018778E-02-7.869859056E-03 -4.506040090E-03-7.610616947E-03-2.473905301E-03 2.185754622E-03-3.144000672E-03 -1.786118442E-04 5.574351498E-03 4.058390305E-03-6.428933807E-03-6.660192199E-03 3.428629160E-03-4.662806666E-03-8.816101770E-04 3.450231757E-04 5.706918870E-03 -4.010453823E-03-1.399106654E-03 4.548146681E-03 2.535173687E-03 1.678012850E-03 1.499096327E-02 2.203495251E-02 1.420404715E+00-5.692744296E-02 1.255453829E+00 1 ATOM 9 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.530467 1.494546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 51.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 51.8 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 51.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 51.8 SECONDS, CPU UTILIZATION IS 98.84% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0737408163 -154.0737408163 0.001239585 0.000000000 1329289 941 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0737453089 -0.0000044926 0.000381831 0.000188725 1306526 4139 3 2 0 -154.0737457800 -0.0000004711 0.000195831 0.000088920 1297563 4908 4 3 0 -154.0737459090 -0.0000001290 0.000076810 0.000017766 1289917 5443 5 4 0 -154.0737459161 -0.0000000071 0.000029237 0.000006439 1276885 6569 6 5 0 -154.0737459171 -0.0000000009 0.000004544 0.000001484 1261482 7692 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0737459171 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.59 TOTAL CPU TIME = 51.8 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.4 SECONDS, CPU UTILIZATION IS 98.85% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 51.8 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.4 SECONDS, CPU UTILIZATION IS 98.85% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 52.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.7 SECONDS, CPU UTILIZATION IS 98.86% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008269131 -0.002081984 -0.014876176 2 C 0.010232298 -0.007431124 -0.003861606 3 C -0.007593588 -0.002490234 0.002196943 4 H -0.003118200 -0.000185583 0.005565999 5 H 0.003957435 -0.006363604 -0.006681408 6 H 0.003441569 -0.004663328 -0.000891007 7 H 0.000344941 0.005706262 -0.004015495 8 H -0.001417021 0.004531221 0.002527109 9 H 0.002421697 0.012978373 0.020035643 $VIB IVIB= 2 IATOM= 9 ICOORD= 2 E= -154.0737459171 -8.269130653E-03-2.081984063E-03-1.487617625E-02 1.023229795E-02-7.431123519E-03 -3.861606457E-03-7.593587919E-03-2.490233594E-03 2.196943491E-03-3.118199792E-03 -1.855825999E-04 5.565998531E-03 3.957434774E-03-6.363604226E-03-6.681408164E-03 3.441569086E-03-4.663328053E-03-8.910073963E-04 3.449406649E-04 5.706262311E-03 -4.015495110E-03-1.417021220E-03 4.531220910E-03 2.527108508E-03 2.421697113E-03 1.297837283E-02 2.003564285E-02 1.428297202E+00-6.455250681E-02 1.254695577E+00 1 ATOM 9 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -2.176341 0.513703 -0.027968 2 C -0.027363 -1.105716 -0.034714 3 C 2.374025 0.459468 -0.036453 4 H -0.116143 -2.331638 1.627715 5 H -0.119998 -2.293806 -1.722939 6 H 4.048568 -0.751846 -0.069863 7 H 2.422780 1.713679 -1.678984 8 H 2.459516 1.665208 1.640755 9 H -2.096141 1.540467 1.484546 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 52.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.7 SECONDS, CPU UTILIZATION IS 98.86% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 52.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.7 SECONDS, CPU UTILIZATION IS 98.86% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -154.0738039489 -154.0738039489 0.001330445 0.000000000 1329295 941 ---------------START SECOND ORDER SCF--------------- 2 1 0 -154.0738106819 -0.0000067330 0.000627656 0.000319964 1308022 4044 3 2 0 -154.0738114347 -0.0000007528 0.000324686 0.000150067 1301303 4595 4 3 0 -154.0738116685 -0.0000002338 0.000113997 0.000023847 1289471 5407 5 4 0 -154.0738116830 -0.0000000145 0.000026097 0.000005976 1280467 6099 6 5 0 -154.0738116839 -0.0000000009 0.000008334 0.000001655 1260585 7603 7 6 0 -154.0738116839 -0.0000000000 0.000001661 0.000000433 1237246 9135 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -154.0738116839 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.69 TOTAL CPU TIME = 52.8 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.4 SECONDS, CPU UTILIZATION IS 98.86% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 52.8 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.4 SECONDS, CPU UTILIZATION IS 98.84% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.34 TOTAL CPU TIME = 53.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.8 SECONDS, CPU UTILIZATION IS 98.87% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.007931362 -0.001446025 -0.013242290 2 C 0.010261634 -0.007641458 -0.004146539 3 C -0.007602943 -0.002480055 0.002204425 4 H -0.003125844 -0.000198026 0.005556052 5 H 0.004003541 -0.006397356 -0.006687226 6 H 0.003441241 -0.004670231 -0.000891264 7 H 0.000340235 0.005705996 -0.004007022 8 H -0.001416891 0.004539373 0.002523098 9 H 0.002030390 0.012587782 0.018690766 $VIB IVIB= 2 IATOM= 9 ICOORD= 3 E= -154.0738116839 -7.931362024E-03-1.446024726E-03-1.324228995E-02 1.026163412E-02-7.641458477E-03 -4.146539139E-03-7.602943430E-03-2.480054890E-03 2.204424527E-03-3.125844046E-03 -1.980263707E-04 5.556052200E-03 4.003540526E-03-6.397356254E-03-6.687226435E-03 3.441240777E-03-4.670230645E-03-8.912638040E-04 3.402346489E-04 5.705996357E-03 -4.007021907E-03-1.416890653E-03 4.539373029E-03 2.523098019E-03 2.030390082E-03 1.258778198E-02 1.869076649E-02 1.430372894E+00-5.505138049E-02 1.248121204E+00 ...... END OF NUMERICAL HESSIAN CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 53.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.8 SECONDS, CPU UTILIZATION IS 98.87% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.008124193 -0.003763696 -0.016859406 2 C 0.010215704 -0.007614624 -0.004146475 3 C -0.007604542 -0.002463683 0.002212238 4 H -0.003132461 -0.000185173 0.005567993 5 H 0.004003209 -0.006388603 -0.006663094 6 H 0.003435684 -0.004668513 -0.000889207 7 H 0.000343245 0.005705259 -0.004011780 8 H -0.001412764 0.004538776 0.002522870 9 H 0.002276118 0.014840257 0.022266862 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 O C X Y Z X Y Z 1 O X 0.313598-0.131426 0.056030-0.193789 0.061337-0.036389 Y-0.131426 0.335433 0.221625 0.095521-0.144203 0.006793 Z 0.056030 0.221625 0.445728 0.002349-0.021667-0.110519 2 C X-0.193789 0.095521 0.002349 0.525636 0.027323 0.001231 Y 0.061337-0.144203-0.021667 0.027323 0.620444 0.024503 Z-0.036389 0.006793-0.110519 0.001231 0.024503 0.706819 3 C X-0.048944-0.007067-0.000684-0.184308-0.067755 0.002509 Y 0.038567 0.009221-0.000824-0.083969-0.151157-0.000708 Z 0.000858-0.002423 0.004703-0.000920 0.000079-0.102950 4 H X-0.011548 0.033271-0.028499-0.063224-0.015359 0.018527 Y 0.016738-0.021174 0.018817-0.015471-0.148645 0.112287 Z-0.004418 0.001169 0.008553 0.014902 0.117485-0.241989 5 H X-0.001608 0.024847 0.031148-0.064617-0.015870-0.021461 Y 0.004211-0.016593-0.021777-0.010982-0.144912-0.114060 Z 0.003360-0.000445 0.005106-0.014231-0.122643-0.251845 6 H X-0.010311-0.003213 0.000082-0.017821 0.025360 0.000580 Y-0.006268 0.000326-0.000204-0.014759 0.015725 0.000537 Z-0.000157 0.000025 0.001996 0.000235 0.000053-0.001677 7 H X 0.003674 0.001637-0.001179-0.000108-0.021013 0.029018 Y 0.001088 0.002758-0.002008 0.002065-0.014629 0.019659 Z 0.000695-0.001763 0.000622-0.001154-0.000789 0.001436 8 H X 0.003824 0.000315 0.000443-0.001172-0.019725-0.029956 Y 0.001136 0.002126 0.002220 0.002035-0.014236-0.020693 Z-0.001085 0.002240 0.001142 0.002099 0.000416 0.000830 9 H X-0.055002-0.013884-0.059671-0.000423 0.025713 0.035941 Y 0.014553-0.167895-0.196107-0.001681-0.018328-0.028369 Z-0.018894-0.227244-0.357315-0.004518 0.002607-0.000074 3 4 C H X Y Z X Y Z 3 C X 0.590776-0.036441-0.001439 0.000830-0.002240-0.001017 Y-0.036441 0.619192-0.001696-0.019700-0.010047-0.001823 Z-0.001439-0.001696 0.623849 0.028207 0.018552 0.002051 4 H X 0.000830-0.019700 0.028207 0.073894 0.004233-0.012939 Y-0.002240-0.010047 0.018552 0.004233 0.164991-0.134530 Z-0.001017-0.001823 0.002051-0.012939-0.134530 0.251010 5 H X-0.000184-0.018522-0.028479 0.002228 0.000741 0.002683 Y-0.002263-0.009887-0.017989 0.001269 0.015335 0.017358 Z 0.000380 0.001642 0.002392-0.002966-0.015965-0.023730 6 H X-0.236127 0.122975 0.003491 0.001084-0.000743 0.000934 Y 0.126523-0.154899-0.002299 0.001338 0.000587 0.000290 Z 0.003585-0.002380-0.060676-0.000172-0.000138-0.000091 7 H X-0.061137-0.000217 0.001755-0.005896-0.003903-0.000117 Y-0.003587-0.157357 0.127407-0.004401-0.001475-0.000649 Z 0.004411 0.128486-0.232956-0.000583-0.000095 0.001793 8 H X-0.061465-0.003739-0.006107 0.001436 0.001316 0.000600 Y-0.006031-0.147713-0.123128 0.000743 0.000402 0.000522 Z-0.007588-0.124338-0.237137-0.000919-0.000207 0.001202 9 H X 0.000631 0.001031 0.002646 0.001151-0.000672-0.000620 Y-0.001115 0.002648 0.001501-0.001427 0.000023 0.000201 Z-0.000155 0.001636 0.000761-0.000659 0.001279 0.001203 5 6 H H X Y Z X Y Z 5 H X 0.073021 0.006713 0.014854 0.000965 0.001184 0.000137 Y 0.006713 0.158893 0.135296-0.000378 0.000701 0.000221 Z 0.014854 0.135296 0.262757-0.000864-0.000249 0.000000 6 H X 0.000965-0.000378-0.000864 0.255982-0.140466-0.003541 Y 0.001184 0.000701-0.000249-0.140466 0.161955 0.002800 Z 0.000137 0.000221 0.000000-0.003541 0.002800 0.056350 7 H X 0.001426 0.001143-0.000473 0.002403 0.016857-0.025861 Y 0.000829 0.000316-0.000316-0.001229-0.012049 0.016227 Z 0.000733 0.000082 0.001072-0.001318-0.001933 0.002727 8 H X-0.005716-0.003774 0.000196 0.003080 0.016192 0.026533 Y-0.004466-0.001398 0.000815-0.001719-0.011846-0.016989 Z 0.000431-0.000020 0.001820 0.001190 0.000889 0.001164 9 H X-0.005540 0.004044-0.000281 0.000700-0.000574-0.000761 Y 0.004540-0.002473 0.001850-0.000587-0.000504 0.000182 Z-0.000044 0.000874 0.002422-0.000552 0.000173 0.000205 7 8 H H X Y Z X Y Z 7 H X 0.060065 0.005039-0.002946-0.000262 0.000617-0.000493 Y 0.005039 0.167307-0.142454 0.000367 0.015227-0.017780 Z-0.002946-0.142454 0.250361 0.000283 0.018082-0.024608 8 H X-0.000262 0.000367 0.000283 0.061634 0.008616 0.007587 Y 0.000617 0.015227 0.018082 0.008616 0.156676 0.139218 Z-0.000493-0.017780-0.024608 0.007587 0.139218 0.255585 9 H X-0.000182-0.000181-0.000117-0.001372-0.000943-0.001234 Y-0.000167-0.000108 0.000389 0.000425 0.000755-0.000422 Z 0.000297-0.000083-0.000461 0.000417-0.000061-0.000021 9 H X Y Z 9 H X 0.060044-0.014526 0.024101 Y-0.014526 0.185861 0.220783 Z 0.024101 0.220783 0.353238 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z O D/DX -4.761640416 0.949997112 0.427675074 D/DY 1.061882149 -3.350091740 0.449212059 D/DZ 0.485390001 0.383203221 -1.882417359 C D/DX 3.856487159 -0.979743732 -0.163821067 D/DY -0.803317275 2.983719560 -0.188887084 D/DZ -0.208690333 -0.174778144 2.156643541 C D/DX -0.008334674 -0.273960175 0.027432364 D/DY -0.599917082 0.429928267 0.059361614 D/DZ 0.032799561 0.131217231 0.789671416 H D/DX -0.256860956 0.006484531 0.137006724 D/DY 0.006414045 -0.563028036 0.491258289 D/DZ 0.048650744 0.758965549 -0.712116219 H D/DX -0.071098674 -0.036492485 -0.081928541 D/DY -0.031253372 -0.262776422 -0.443845916 D/DZ -0.114161046 -0.544954380 -0.498737406 H D/DX -0.629286159 0.443960126 0.027785484 D/DY 0.571628544 -0.187161625 -0.006757709 D/DZ 0.009230357 -0.010328719 0.259847046 H D/DX 0.164579000 -0.044203640 -0.049087402 D/DY -0.171550375 -0.180696689 0.484194623 D/DZ 0.065561988 0.517620941 -0.416333011 H D/DX 0.084012209 0.013237883 0.135765233 D/DY -0.160408697 -0.234727696 -0.526543512 D/DZ -0.053922774 -0.627512581 -0.616444220 H D/DX 1.616701508 -0.078797050 -0.463267902 D/DY 0.125817042 1.360859757 -0.320321826 D/DZ -0.263111542 -0.434132776 0.918343703 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ATOMIC WEIGHTS (AMU) 1 O 15.99491 2 C 12.00000 3 C 12.00000 4 H 1.00782 5 H 1.00782 6 H 1.00782 7 H 1.00782 8 H 1.00782 9 H 1.00782 * * * WARNING, MODE 7 HAS BEEN CHOSEN AS A VIBRATION WHILE MODE 1 IS ASSUMED TO BE A TRANSLATION/ROTATION. PLEASE VERIFY THE PROGRAM'S DECISION MANUALLY! MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* 1 2 3 4 5 FREQUENCY: 0.41 0.34 0.14 56.44 99.30 SYMMETRY: A A A A A REDUCED MASS: 5.13094 5.11960 5.11539 3.28229 3.31320 IR INTENSITY: 0.00000 0.00000 0.00000 0.02625 0.02966 1 O X 0.07627031 0.08099510 -0.09679954 0.02226109 0.02591523 Y 0.10283973 0.02660622 0.10270239 0.08917485 0.11787938 Z -0.07437788 0.12049569 0.04249482 -0.11150619 0.08399950 2 C X 0.07588897 0.08083965 -0.09684340 -0.04426015 -0.05952259 Y 0.10239615 0.02643772 0.10260630 0.00007587 0.00428957 Z -0.07371476 0.12020052 0.04255381 -0.02637198 0.01981978 3 C X 0.07618911 0.08094586 -0.09681330 0.01962958 0.02580891 Y 0.10195106 0.02628980 0.10255266 -0.09873682 -0.13035221 Z -0.07303625 0.12014146 0.04270939 0.14758516 -0.11048712 4 H X 0.07526763 0.08094332 -0.09698478 -0.18679961 -0.05965479 Y 0.10240768 0.02629494 0.10254971 -0.03345961 0.02801170 Z -0.07374508 0.12009358 0.04249783 -0.05814003 0.03725219 5 H X 0.07618349 0.08066340 -0.09683638 0.00125183 -0.18994555 Y 0.10242442 0.02660578 0.10268819 0.04305951 -0.01135792 Z -0.07374122 0.12011022 0.04249619 -0.05919776 0.03855321 6 H X 0.07600867 0.08088156 -0.09684471 -0.02508851 -0.03949078 Y 0.10167242 0.02618113 0.10253570 -0.16189345 -0.21955329 Z -0.07268929 0.11998588 0.04269151 0.20412433 -0.16684156 7 H X 0.07681460 0.08094794 -0.09676694 0.15224566 0.01781711 Y 0.10202731 0.02639104 0.10263073 -0.05790738 -0.15693976 Z -0.07297048 0.12022141 0.04277234 0.18229327 -0.13086022 8 H X 0.07600649 0.08113391 -0.09684934 -0.02372641 0.16244651 Y 0.10186671 0.02619490 0.10246845 -0.14618406 -0.10927479 Z -0.07296328 0.12021632 0.04277175 0.18390857 -0.13300961 9 H X 0.07610896 0.08103474 -0.09681382 0.00933646 0.09404945 Y 0.10292778 0.02631517 0.10269081 0.08957464 0.09821906 Z -0.07442476 0.12069928 0.04251772 -0.11101863 0.09364887 TRANS. SAYVETZ X 3.50483484 3.72634010 -4.45782341 -0.01285271 -0.00494605 Y 4.71520430 1.21751348 4.72500336 -0.02648582 -0.00107884 Z -3.39466087 5.53839250 1.96060762 0.01567240 -0.00774514 TOTAL 6.78533280 6.78540647 6.78541292 0.03335139 0.00925281 ROT. SAYVETZ X -0.00147434 0.00458500 0.00161223 0.94117731 -0.85249140 Y -0.05466552 0.01472771 -0.00858258-10.66677365 8.23178359 Z -0.04202881 -0.01456567 -0.00663617 -8.84301891-11.78128740 TOTAL 0.06897039 0.02121524 0.01096807 13.88757929 14.39749060 6 7 8 9 10 FREQUENCY: 223.99 389.72 480.90 705.66 911.41 SYMMETRY: A A A A A REDUCED MASS: 1.86440 1.06634 2.69889 1.08499 1.07952 IR INTENSITY: 0.09127 0.01822 0.06169 3.68471 0.03688 1 O X 0.00364064 -0.00260771 0.12977856 -0.03668157 -0.00424387 Y 0.00078420 0.00209207 0.05573185 -0.04676300 -0.00360213 Z -0.10759306 0.04140884 0.00119157 0.03347951 -0.01394380 2 C X 0.00177003 -0.00258088 -0.00871327 -0.00326946 0.00028293 Y -0.00494242 0.00387456 -0.11239432 0.00407353 -0.00438957 Z 0.15779613 -0.05098000 -0.00030602 -0.00868471 0.06030511 3 C X 0.00023684 0.00287543 -0.12866479 0.00303832 0.00987766 Y -0.00309456 -0.00309794 0.02320829 0.00361900 0.00072344 Z -0.03252162 -0.00092389 0.00024760 0.00081490 0.04450333 4 H X -0.02541594 0.01211886 -0.04979944 0.04646780 -0.22811577 Y 0.22471794 -0.04992759 -0.11088929 -0.00190919 -0.36204897 Z 0.32760310 -0.09022667 -0.00121119 -0.01030451 -0.22163531 5 H X 0.02863475 -0.01727190 -0.03852682 -0.00981745 0.20766680 Y -0.23485223 0.05615824 -0.09291180 0.01371045 0.36715321 Z 0.31780152 -0.08715970 -0.01275003 -0.01484441 -0.21572076 6 H X 0.00274714 0.00310753 0.02775827 -0.01509934 0.01547640 Y -0.00304344 -0.01770410 0.24382174 -0.02008596 0.01483500 Z 0.08961517 0.57265903 0.01215581 0.03102601 -0.18034350 7 H X -0.01641371 0.31776064 -0.30082784 0.06146003 -0.32355105 Y -0.18989682 -0.35184492 0.02723656 0.01478816 -0.26789206 Z -0.17464985 -0.25681898 -0.00040214 0.00970188 -0.17298089 8 H X 0.00980598 -0.30334123 -0.29238127 0.00609755 0.31987081 Y 0.19013298 0.36378297 0.05238529 -0.01783552 0.28392683 Z -0.17134343 -0.24707224 -0.01088999 0.01962287 -0.17866311 9 H X -0.08159093 0.02524229 0.22921926 0.49670497 -0.04476516 Y 0.09358163 -0.04220151 0.05645395 0.66238980 0.06471512 Z -0.16564629 0.06919817 -0.00534926 -0.47139699 -0.05721802 TRANS. SAYVETZ X -0.00056202 -0.00026503 -0.00062016 0.00090556 0.00021079 Y -0.00262947 0.00071832 -0.00133211 0.00049267 -0.00013219 Z 0.00748102 -0.00024479 -0.00023310 0.00145566 0.00007688 TOTAL 0.00794957 0.00080383 0.00148777 0.00178373 0.00026042 ROT. SAYVETZ X -7.13227565 -0.71357124 -0.08851312 -1.18764542 0.00847196 Y -2.72767838 -0.47158818 0.35564169 0.70661916 -0.03467770 Z -0.17485007 -0.22044592 -0.14904097 -0.33242122 0.15030017 TOTAL 7.63807292 0.88327557 0.39563720 1.42137826 0.15448126 11 12 13 14 15 FREQUENCY: 976.70 1139.63 1202.91 1260.74 1416.59 SYMMETRY: A A A A A REDUCED MASS: 2.45795 3.52359 1.46279 1.46734 1.20260 IR INTENSITY: 0.46468 1.33911 1.25529 0.15737 0.16374 1 O X -0.09549045 -0.09106307 -0.03790080 -0.00140483 -0.01139251 Y 0.06181894 0.07050805 0.04664524 -0.03177875 -0.00408089 Z 0.00366791 0.00568789 0.00372206 0.01986604 0.00239560 2 C X -0.00772019 0.18944961 0.00009550 -0.01513612 -0.01091808 Y -0.12712398 -0.00863542 -0.10490760 0.09357752 0.02084272 Z -0.00745233 -0.00792589 -0.04751057 -0.09411368 0.06776536 3 C X 0.13935448 -0.07015404 -0.02320954 0.01802322 0.00296151 Y 0.01765874 -0.07662831 0.09161272 -0.06650422 -0.01332402 Z -0.00194706 0.00166952 0.03400984 0.06309544 -0.09589044 4 H X -0.13019869 0.23341770 -0.04734732 -0.23983472 -0.48227955 Y -0.08119361 0.02541692 0.05236808 0.38066249 -0.06354982 Z 0.01203906 0.00433993 0.06554354 0.10413993 -0.02584674 5 H X -0.12141497 0.26905113 0.28722470 0.16561790 0.56565848 Y -0.13287176 0.00270740 -0.28682236 -0.21265205 0.10789617 Z 0.00578335 -0.01550629 0.05608188 0.10753015 -0.03230977 6 H X 0.38384868 -0.04057612 -0.26043662 0.17001796 0.04129068 Y 0.35838019 -0.03112527 -0.25240792 0.16370260 0.03607139 Z 0.00547294 -0.00184281 -0.06518982 -0.12048478 0.15635312 7 H X -0.06756142 -0.17851977 0.19525117 -0.35784909 0.15447910 Y 0.07425668 -0.09921023 -0.05525666 -0.15884152 0.20436916 Z 0.03210362 -0.01075491 -0.07167629 -0.02514038 0.07553868 8 H X -0.09121780 -0.16941867 0.39103365 -0.02642926 -0.21161461 Y 0.05737321 -0.08690191 0.10744087 0.14731372 -0.20239944 Z -0.01597728 0.00526028 -0.00384278 -0.08945443 0.05737368 9 H X -0.02471435 -0.08851732 0.31089777 0.27660722 0.20805991 Y 0.04652344 0.08558026 -0.14728737 -0.13775085 -0.10702399 Z 0.01420236 0.00268638 0.12058886 0.07755391 0.06575857 TRANS. SAYVETZ X 0.00059069 0.00063730 -0.00010555 0.00021215 0.00004947 Y 0.00019691 0.00026226 0.00002856 0.00044319 0.00012165 Z -0.00008119 -0.00004046 -0.00017498 0.00010474 0.00000693 TOTAL 0.00062792 0.00069034 0.00020634 0.00050239 0.00013151 ROT. SAYVETZ X -0.00600795 -0.01526648 0.03740561 -0.00667567 0.07450509 Y 0.03314892 -0.02743229 0.11831734 0.11143702 -0.06110675 Z 0.03215562 0.11523899 -0.21827494 -0.00927038 0.02399922 TOTAL 0.04657177 0.11943877 0.25108190 0.11202104 0.09930260 16 17 18 19 20 FREQUENCY: 1530.23 1570.34 1592.43 1638.99 1651.21 SYMMETRY: A A A A A REDUCED MASS: 1.23343 1.18708 1.32360 1.05305 1.05313 IR INTENSITY: 0.04787 0.98147 1.33689 0.20402 0.04228 1 O X -0.01949887 -0.03511260 0.02488261 0.01071358 -0.00286563 Y 0.01558553 -0.00173895 0.00772396 -0.00005738 0.00164786 Z -0.03507558 -0.04053923 0.02368751 0.01293288 0.00089744 2 C X -0.09526656 0.03126726 -0.09147395 -0.01452442 0.03203705 Y 0.01700076 0.01394422 -0.01500275 -0.00200753 0.01439012 Z 0.03860181 0.04298586 -0.02485258 -0.03113935 -0.00271440 3 C X -0.00748283 0.06861046 0.09722167 -0.00862403 0.00956088 Y -0.05658017 0.04375830 0.03643402 0.00669728 -0.04934642 Z -0.00086381 -0.01303436 0.00487426 -0.04710479 -0.01141024 4 H X 0.66510243 0.02576103 0.23450554 0.03417640 -0.09466184 Y -0.09451243 -0.06544971 -0.03755104 0.04464384 -0.16395469 Z 0.00482243 -0.00811055 -0.01581022 0.00190121 -0.13434521 5 H X 0.24376427 -0.34639702 0.41835444 0.06945483 -0.09293247 Y 0.11769605 0.14822883 -0.15238136 -0.07311951 -0.17800308 Z -0.04466716 -0.01734078 0.02336242 0.00707191 0.13085856 6 H X 0.17154806 -0.18273696 -0.16481717 0.05439415 -0.13827579 Y 0.18993235 -0.29715976 -0.31864180 0.06943728 -0.23371217 Z 0.03929474 0.15613649 -0.06246645 0.66478021 0.12206718 7 H X 0.03574089 -0.38771525 -0.30434417 -0.39368325 -0.13165405 Y 0.10105904 -0.05613694 -0.03180843 0.04510890 0.50222328 Z 0.11297581 -0.08610549 -0.05888853 -0.01331173 0.39153591 8 H X 0.09069824 -0.20781491 -0.36822433 0.48939066 0.01906921 Y 0.09699415 -0.12698555 -0.00343304 -0.21690272 0.44799416 Z -0.09790160 0.12192389 0.05041129 0.10029165 -0.34829551 9 H X 0.32537246 0.46721886 -0.27904593 -0.14821981 -0.01127909 Y -0.18762686 -0.26184140 0.16595324 0.07589303 0.01554665 Z 0.09276029 0.12015272 -0.07461743 -0.03436505 -0.00788917 TRANS. SAYVETZ X -0.00065931 0.00028258 -0.00023137 -0.00008005 0.00008651 Y -0.00037231 0.00011199 -0.00009998 -0.00000986 0.00002840 Z -0.00005072 -0.00010385 0.00005094 -0.00001734 -0.00000507 TOTAL 0.00075887 0.00032122 0.00025714 0.00008250 0.00009119 ROT. SAYVETZ X 0.08714093 0.08534999 -0.06160912 -0.04540716 -0.00521879 Y 0.10088133 0.14143969 -0.06530477 -0.02935375 -0.01501965 Z -0.02988425 -0.07949592 0.07582464 0.03017242 -0.01009569 TOTAL 0.13661498 0.18332869 0.11751499 0.06191792 0.01883477 21 22 23 24 25 FREQUENCY: 1679.47 3127.37 3135.69 3170.07 3195.52 SYMMETRY: A A A A A REDUCED MASS: 1.10217 1.04537 1.05589 1.10099 1.10293 IR INTENSITY: 0.00799 1.37002 0.76688 0.05759 1.87768 1 O X 0.00636524 0.00075822 -0.00168076 0.00038282 -0.00013848 Y -0.00441636 -0.00029076 0.00071812 0.00059350 -0.00102022 Z 0.00581202 -0.00008281 -0.00009786 0.00129966 -0.00137846 2 C X -0.00492556 -0.00261098 0.00807366 -0.00216155 0.00122554 Y -0.08550931 -0.03399143 0.04910460 -0.01826414 0.01797392 Z -0.00969714 0.02035294 -0.02501445 -0.05819132 0.04483566 3 C X 0.01151217 -0.03525306 -0.02002937 -0.01385574 -0.03996313 Y -0.00950698 -0.01764951 -0.02515434 0.01312861 0.05602566 Z -0.00247646 -0.01166185 0.00087764 0.06005324 0.02773983 4 H X -0.01996772 0.02201029 -0.03535490 -0.01273728 0.00993203 Y 0.50698475 0.30174196 -0.40767792 -0.13817867 0.08712880 Z 0.40582225 -0.42436574 0.56973694 0.17811960 -0.11535294 5 H X 0.02061254 0.00755789 -0.01739975 0.03630324 -0.03199705 Y 0.47544435 0.11280662 -0.17664341 0.35138713 -0.27995580 Z -0.38756245 0.18112608 -0.27404420 0.51136895 -0.40720646 6 H X -0.06292907 0.39561852 0.20747697 0.17893045 0.50838531 Y -0.11595608 -0.29613629 -0.14723377 -0.13075696 -0.36190176 Z 0.03571556 -0.01075185 -0.00418184 0.00791448 -0.00490037 7 H X -0.05795909 0.00088861 0.00396690 0.00238806 -0.00695011 Y 0.16166654 0.20096059 0.22467477 0.25935148 -0.03908889 Z 0.12064695 -0.27687573 -0.30919404 -0.32929512 0.07443719 8 H X -0.00506769 0.01314148 0.01199489 -0.01802156 -0.02509547 Y 0.14954434 0.30086305 0.20646065 -0.28366523 -0.27510349 Z -0.10945109 0.42901699 0.30101752 -0.39671921 -0.39942235 9 H X -0.05409929 -0.00055652 -0.00166555 -0.00228929 0.00913345 Y 0.02375677 -0.00081391 0.00390733 -0.00642664 0.00404247 Z -0.01254293 -0.00035790 0.00561973 -0.01415999 0.01023123 TRANS. SAYVETZ X 0.00003654 -0.00014796 -0.00001096 -0.00006630 -0.00003165 Y 0.00000711 -0.00007299 0.00005670 -0.00001754 0.00003040 Z -0.00008037 -0.00003935 0.00000815 0.00002503 0.00005340 TOTAL 0.00008857 0.00016961 0.00005833 0.00007301 0.00006911 ROT. SAYVETZ X 0.01768812 -0.00535283 0.00806159 -0.00567911 -0.00334442 Y 0.01306396 -0.00531414 0.00904911 -0.00380027 0.00076439 Z 0.00076073 -0.00087451 0.00359705 0.00703028 -0.00093466 TOTAL 0.02200262 0.00759326 0.01264177 0.00980404 0.00355571 26 27 FREQUENCY: 3198.82 3752.84 SYMMETRY: A A REDUCED MASS: 1.10582 1.06660 IR INTENSITY: 1.84190 0.61383 1 O X 0.00019019 -0.00080125 Y 0.00014260 -0.03470742 Z 0.00124405 -0.04963557 2 C X -0.00073325 -0.00137848 Y -0.00279953 -0.00081244 Z -0.04522822 -0.00275860 3 C X -0.02687073 0.00007053 Y 0.04441318 0.00046512 Z -0.05753958 0.00032654 4 H X -0.01881318 -0.00221100 Y -0.16992392 0.00022756 Z 0.22873855 0.00313961 5 H X 0.02441125 0.00072283 Y 0.20438422 0.01065674 Z 0.29711422 0.01779955 6 H X 0.33705490 -0.00231756 Y -0.24172714 0.00040090 Z -0.01507807 0.00032916 7 H X -0.01642524 0.00016843 Y -0.41254474 -0.00042754 Z 0.55069039 -0.00005081 8 H X 0.00372608 0.00110311 Y 0.12327223 -0.00049100 Z 0.15087429 -0.00204100 9 H X -0.00437558 0.03082855 Y -0.00119675 0.54451981 Z -0.00850231 0.79747895 TRANS. SAYVETZ X -0.00007985 0.00000441 Y 0.00001387 -0.00008154 Z -0.00005811 -0.00005547 TOTAL 0.00009973 0.00009872 ROT. SAYVETZ X 0.00607979 -0.00121114 Y -0.00234038 -0.00281509 Z 0.00423262 0.00205278 TOTAL 0.00776893 0.00368857 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. 1 0.406 A 5.130944 0.000003 2 0.340 A 5.119597 0.000001 3 0.136 A 5.115395 0.000001 4 56.439 A 3.282294 0.026246 5 99.304 A 3.313198 0.029663 6 223.992 A 1.864402 0.091273 7 389.719 A 1.066344 0.018221 8 480.896 A 2.698891 0.061686 9 705.661 A 1.084989 3.684709 10 911.407 A 1.079521 0.036877 11 976.698 A 2.457949 0.464683 12 1139.631 A 3.523595 1.339107 13 1202.907 A 1.462787 1.255286 14 1260.744 A 1.467342 0.157365 15 1416.593 A 1.202604 0.163737 16 1530.235 A 1.233430 0.047867 17 1570.340 A 1.187084 0.981472 18 1592.432 A 1.323602 1.336891 19 1638.994 A 1.053053 0.204019 20 1651.214 A 1.053128 0.042277 21 1679.472 A 1.102167 0.007985 22 3127.367 A 1.045374 1.370023 23 3135.686 A 1.055893 0.766879 24 3170.067 A 1.100991 0.057595 25 3195.517 A 1.102925 1.877677 26 3198.818 A 1.105815 1.841903 27 3752.840 A 1.066597 0.613830 ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 54.33462 189.72718 217.59021 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 33.18489 9.50358 8.28662 7 - 27 VIBRATIONAL MODES ARE USED IN THERMOCHEMISTRY. THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.085949 HARTREE/MOLECULE 18863.619195 CM**-1/MOLECULE 53.933848 KCAL/MOL 225.659219 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 1.22796E+07 16.323447 ROT. 1.69537E+04 9.738241 VIB. 1.40081E+00 0.337054 TOT. 2.91627E+11 26.398741 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -40.465 12.472 20.786 156.506 ROT. 3.718 3.718 -24.141 12.472 12.472 93.439 VIB. 227.858 227.858 224.824 23.093 23.093 10.177 TOTAL 235.295 237.774 160.218 48.036 56.351 260.122 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 2198.801 J/MOL E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -9.671 2.981 4.968 37.406 ROT. 0.889 0.889 -5.770 2.981 2.981 22.333 VIB. 54.459 54.459 53.734 5.519 5.519 2.432 TOTAL 56.237 56.829 38.293 11.481 13.468 62.171 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 525.526 CAL/MOL ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 53.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.8 SECONDS, CPU UTILIZATION IS 98.87% 1075788 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue May 11 00:19:07 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 51.543 + 1.633 = 53.176 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node chemcompute-node-0.novalocal were: -rw-r--r--. 1 chemcomp chemcomp 890 May 11 00:18 /scratch/253864/282421.F05 -rw-rw-r--. 1 chemcomp chemcomp 65536000 May 11 00:19 /scratch/253864/282421.F10 Tue May 11 00:19:10 UTC 2021 0.146u 0.074s 0:57.65 0.3% 0+0k 8+216io 0pf+0w Finishing Up... Looking for IR data... Looking for thermodynamics data... Looking for UV-Vis data... 253864