----- GAMESS execution script 'rungms' ----- This job is running on host chemcompute-node-0.novalocal under operating system Linux at Wed May 26 17:58:59 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 15238720 47664556 25% / GAMESS temporary binary files will be written to /scratch/258611 GAMESS supplementary output files will be written to /data/slurm/287590 Copying input file 287590.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 287590 ****************************************************** * 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 Wed May 26 17:59:00 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! INPUT CARD>! GAMESS Calculation input file INPUT CARD>! optimization pentamer INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE INPUT CARD> COORD=UNIQUE MULT=1 INPUT CARD> ICHARG=0 INPUT CARD> DFTTYP=B3LYP INPUT CARD> MOLPLT=.FALSE. PLTORB=.FALSE. $END INPUT CARD> $SYSTEM TIMLIM=2879 MWORDS=250 $END INPUT CARD> INPUT CARD> $STATPT OPTTOL=0.0005 NSTEP=999 $END INPUT CARD> $STATPT IHREP=20 $END INPUT CARD> INPUT CARD> $DFT METHOD=GRID NLEB=590 $END INPUT CARD> INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 INPUT CARD> NDFUNC=1 NPFUNC=1 DIFFSP=.T. $END INPUT CARD> INPUT CARD> $SCF DIRSCF=.T. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> INPUT CARD> $DATA INPUT CARD> optimization pentamer INPUT CARD> C1 INPUT CARD>O 8.0 -0.00664 3.00948 0.18467 INPUT CARD>H 1.0 0.33380 2.10123 0.25868 INPUT CARD>H 1.0 -0.85971 2.86437 -0.25227 INPUT CARD>O 8.0 -2.90611 1.18723 -0.22497 INPUT CARD>H 1.0 -2.78932 0.22255 -0.12272 INPUT CARD>H 1.0 -3.31242 1.44850 0.61302 INPUT CARD>O 8.0 -1.78825 -2.28070 0.11560 INPUT CARD>H 1.0 -0.88604 -2.64163 0.11425 INPUT CARD>H 1.0 -2.32931 -3.05415 -0.12186 INPUT CARD>O 8.0 2.04712 -2.73926 -0.00060 INPUT CARD>H 1.0 1.84783 -1.78773 -0.08841 INPUT CARD>H 1.0 3.00138 -2.77522 -0.14968 INPUT CARD>O 8.0 2.58219 0.89526 -0.09470 INPUT CARD>H 1.0 2.68967 1.86083 -0.18531 INPUT CARD>H 1.0 3.44189 0.61833 0.25170 INPUT CARD> $END 250000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N311 IGAUSS= 6 POLAR=POPN311 NDFUNC= 1 NFFUNC= 0 DIFFSP= T NPFUNC= 1 DIFFS= F BASNAM= RUN TITLE --------- optimization pentamer 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 -0.0125477806 5.6870925655 0.3489756982 H 1.0 0.6307905347 3.9707489372 0.4888343185 H 1.0 -1.6246163289 5.4128744275 -0.4767211749 O 8.0 -5.4917515902 2.2435393844 -0.4251316555 H 1.0 -5.2710504921 0.4205585186 -0.2319071732 H 1.0 -6.2595661562 2.7372680932 1.1584398250 O 8.0 -3.3793024975 -4.3098980602 0.2184523242 H 1.0 -1.6743728142 -4.9919568609 0.2159011941 H 1.0 -4.4017576405 -5.7715066254 -0.2302820089 O 8.0 3.8684958640 -5.1764508091 -0.0011338356 H 1.0 3.4918923719 -3.3783198400 -0.1670706746 H 1.0 5.6717857850 -5.2444053556 -0.2828541858 O 8.0 4.8796315482 1.6917960878 -0.1789570510 H 1.0 5.0827392974 3.5164588097 -0.3501851228 H 1.0 6.5042289799 1.1684742700 0.4756440311 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 H 3 H 4 O 5 H 1 O 0.0000000 0.9727769 * 0.9693822 * 3.4489602 3.9502880 2 H 0.9727769 * 0.0000000 1.5059610 * 3.4009308 3.6645304 3 H 0.9693822 * 1.5059610 * 0.0000000 2.6459964 * 3.2740481 4 O 3.4489602 3.4009308 2.6459964 * 0.0000000 0.9770888 * 5 H 3.9502880 3.6645304 3.2740481 0.9770888 * 0.0000000 6 H 3.6808048 3.7210931 2.9612837 * 0.9672523 * 1.5224652 * 7 O 5.5825540 4.8708191 5.2411125 3.6595269 2.7065103 * 8 H 5.7195583 4.8993459 5.5182485 4.3423406 3.4470504 9 H 6.5004896 5.8150588 6.0996401 4.2816626 3.3088325 10 O 6.1073944 5.1413067 6.3177265 6.3247255 5.6725994 11 H 5.1504228 4.1876925 5.3851330 5.6097220 5.0542619 12 H 6.5286085 5.5733747 6.8354602 7.1137273 6.5207023 13 O 3.3541041 2.5757521 * 3.9684881 5.4976044 5.4135426 14 H 2.9540429 * 2.4093656 * 3.6891292 5.6363165 5.7190218 15 H 4.1969573 3.4437283 4.8787748 6.3912413 6.2549828 6 H 7 O 8 H 9 H 10 O 1 O 3.6808048 5.5825540 5.7195583 6.5004896 6.1073944 2 H 3.7210931 4.8708191 4.8993459 5.8150588 5.1413067 3 H 2.9612837 * 5.2411125 5.5182485 6.0996401 6.3177265 4 O 0.9672523 * 3.6595269 4.3423406 4.2816626 6.3247255 5 H 1.5224652 * 2.7065103 * 3.4470504 3.3088325 5.6725994 6 H 0.0000000 4.0592430 4.7817627 4.6669488 6.8292410 7 O 4.0592430 0.0000000 0.9717279 * 0.9733232 * 3.8644330 8 H 4.7817627 0.9717279 * 0.0000000 1.5195226 * 2.9370308 * 9 H 4.6669488 0.9733232 * 1.5195226 * 0.0000000 4.3894190 10 O 6.8292410 3.8644330 2.9370308 * 4.3894190 0.0000000 11 H 6.1313431 3.6750126 2.8712822 * 4.3650243 0.9761334 * 12 H 7.6345001 4.8223935 3.8986587 5.3380551 0.9665041 * 13 O 5.9626646 5.4066342 4.9580107 6.3024923 3.6749000 14 H 6.0689728 6.1069293 5.7573939 7.0250420 4.6484208 15 H 6.8147221 5.9814097 5.4200747 6.8507960 3.6445095 11 H 12 H 13 O 14 H 15 H 1 O 5.1504228 6.5286085 3.3541041 2.9540429 * 4.1969573 2 H 4.1876925 5.5733747 2.5757521 * 2.4093656 * 3.4437283 3 H 5.3851330 6.8354602 3.9684881 3.6891292 4.8787748 4 O 5.6097220 7.1137273 5.4976044 5.6363165 6.3912413 5 H 5.0542619 6.5207023 5.4135426 5.7190218 6.2549828 6 H 6.1313431 7.6345001 5.9626646 6.0689728 6.8147221 7 O 3.6750126 4.8223935 5.4066342 6.1069293 5.9814097 8 H 2.8712822 * 3.8986587 4.9580107 5.7573939 5.4200747 9 H 4.3650243 5.3380551 6.3024923 7.0250420 6.8507960 10 O 0.9761334 * 0.9665041 * 3.6749000 4.6484208 3.6445095 11 H 0.0000000 1.5197263 * 2.7816829 * 3.7456741 2.9061705 * 12 H 1.5197263 * 0.0000000 3.6947485 4.6466539 3.4454806 13 O 2.7816829 * 3.6947485 0.0000000 0.9757497 * 0.9673506 * 14 H 3.7456741 4.6466539 0.9757497 * 0.0000000 1.5167791 * 15 H 2.9061705 * 3.4454806 0.9673506 * 1.5167791 * 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 8588.5000000 0.001895150083 1 S 2 1297.2300000 0.014385900631 1 S 3 299.2960000 0.070732003103 1 S 4 87.3771000 0.240001010530 1 S 5 25.6789000 0.594797026097 1 S 6 3.7400400 0.280802012320 2 L 7 42.1175000 0.113889012440 0.036511397380 2 L 8 9.6283700 0.920811100576 0.237152982984 2 L 9 2.8533200 -0.003274470358 0.819701941186 3 L 10 0.9056610 1.000000000000 1.000000000000 4 L 11 0.2556110 1.000000000000 1.000000000000 5 L 12 0.0845000 1.000000000000 1.000000000000 6 D 13 1.2920000 1.000000000000 H 7 S 14 33.8650000 0.025493814541 7 S 15 5.0947900 0.190373108582 7 S 16 1.1587900 0.852161486043 8 S 17 0.3258400 1.000000000000 9 S 18 0.1027410 1.000000000000 10 P 19 0.7500000 1.000000000000 H 11 S 20 33.8650000 0.025493814541 11 S 21 5.0947900 0.190373108582 11 S 22 1.1587900 0.852161486043 12 S 23 0.3258400 1.000000000000 13 S 24 0.1027410 1.000000000000 14 P 25 0.7500000 1.000000000000 O 15 S 26 8588.5000000 0.001895150083 15 S 27 1297.2300000 0.014385900631 15 S 28 299.2960000 0.070732003103 15 S 29 87.3771000 0.240001010530 15 S 30 25.6789000 0.594797026097 15 S 31 3.7400400 0.280802012320 16 L 32 42.1175000 0.113889012440 0.036511397380 16 L 33 9.6283700 0.920811100576 0.237152982984 16 L 34 2.8533200 -0.003274470358 0.819701941186 17 L 35 0.9056610 1.000000000000 1.000000000000 18 L 36 0.2556110 1.000000000000 1.000000000000 19 L 37 0.0845000 1.000000000000 1.000000000000 20 D 38 1.2920000 1.000000000000 H 21 S 39 33.8650000 0.025493814541 21 S 40 5.0947900 0.190373108582 21 S 41 1.1587900 0.852161486043 22 S 42 0.3258400 1.000000000000 23 S 43 0.1027410 1.000000000000 24 P 44 0.7500000 1.000000000000 H 25 S 45 33.8650000 0.025493814541 25 S 46 5.0947900 0.190373108582 25 S 47 1.1587900 0.852161486043 26 S 48 0.3258400 1.000000000000 27 S 49 0.1027410 1.000000000000 28 P 50 0.7500000 1.000000000000 O 29 S 51 8588.5000000 0.001895150083 29 S 52 1297.2300000 0.014385900631 29 S 53 299.2960000 0.070732003103 29 S 54 87.3771000 0.240001010530 29 S 55 25.6789000 0.594797026097 29 S 56 3.7400400 0.280802012320 30 L 57 42.1175000 0.113889012440 0.036511397380 30 L 58 9.6283700 0.920811100576 0.237152982984 30 L 59 2.8533200 -0.003274470358 0.819701941186 31 L 60 0.9056610 1.000000000000 1.000000000000 32 L 61 0.2556110 1.000000000000 1.000000000000 33 L 62 0.0845000 1.000000000000 1.000000000000 34 D 63 1.2920000 1.000000000000 H 35 S 64 33.8650000 0.025493814541 35 S 65 5.0947900 0.190373108582 35 S 66 1.1587900 0.852161486043 36 S 67 0.3258400 1.000000000000 37 S 68 0.1027410 1.000000000000 38 P 69 0.7500000 1.000000000000 H 39 S 70 33.8650000 0.025493814541 39 S 71 5.0947900 0.190373108582 39 S 72 1.1587900 0.852161486043 40 S 73 0.3258400 1.000000000000 41 S 74 0.1027410 1.000000000000 42 P 75 0.7500000 1.000000000000 O 43 S 76 8588.5000000 0.001895150083 43 S 77 1297.2300000 0.014385900631 43 S 78 299.2960000 0.070732003103 43 S 79 87.3771000 0.240001010530 43 S 80 25.6789000 0.594797026097 43 S 81 3.7400400 0.280802012320 44 L 82 42.1175000 0.113889012440 0.036511397380 44 L 83 9.6283700 0.920811100576 0.237152982984 44 L 84 2.8533200 -0.003274470358 0.819701941186 45 L 85 0.9056610 1.000000000000 1.000000000000 46 L 86 0.2556110 1.000000000000 1.000000000000 47 L 87 0.0845000 1.000000000000 1.000000000000 48 D 88 1.2920000 1.000000000000 H 49 S 89 33.8650000 0.025493814541 49 S 90 5.0947900 0.190373108582 49 S 91 1.1587900 0.852161486043 50 S 92 0.3258400 1.000000000000 51 S 93 0.1027410 1.000000000000 52 P 94 0.7500000 1.000000000000 H 53 S 95 33.8650000 0.025493814541 53 S 96 5.0947900 0.190373108582 53 S 97 1.1587900 0.852161486043 54 S 98 0.3258400 1.000000000000 55 S 99 0.1027410 1.000000000000 56 P 100 0.7500000 1.000000000000 O 57 S 101 8588.5000000 0.001895150083 57 S 102 1297.2300000 0.014385900631 57 S 103 299.2960000 0.070732003103 57 S 104 87.3771000 0.240001010530 57 S 105 25.6789000 0.594797026097 57 S 106 3.7400400 0.280802012320 58 L 107 42.1175000 0.113889012440 0.036511397380 58 L 108 9.6283700 0.920811100576 0.237152982984 58 L 109 2.8533200 -0.003274470358 0.819701941186 59 L 110 0.9056610 1.000000000000 1.000000000000 60 L 111 0.2556110 1.000000000000 1.000000000000 61 L 112 0.0845000 1.000000000000 1.000000000000 62 D 113 1.2920000 1.000000000000 H 63 S 114 33.8650000 0.025493814541 63 S 115 5.0947900 0.190373108582 63 S 116 1.1587900 0.852161486043 64 S 117 0.3258400 1.000000000000 65 S 118 0.1027410 1.000000000000 66 P 119 0.7500000 1.000000000000 H 67 S 120 33.8650000 0.025493814541 67 S 121 5.0947900 0.190373108582 67 S 122 1.1587900 0.852161486043 68 S 123 0.3258400 1.000000000000 69 S 124 0.1027410 1.000000000000 70 P 125 0.7500000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 70 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 175 NUMBER OF ELECTRONS = 50 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 25 NUMBER OF OCCUPIED ORBITALS (BETA ) = 25 TOTAL NUMBER OF ATOMS = 15 BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -0.0066400000 3.0094800000 0.1846700000 H 1.0 0.3338000000 2.1012300000 0.2586800000 H 1.0 -0.8597100000 2.8643700000 -0.2522700000 O 8.0 -2.9061100000 1.1872300000 -0.2249700000 H 1.0 -2.7893200000 0.2225500000 -0.1227200000 H 1.0 -3.3124200000 1.4485000000 0.6130200000 O 8.0 -1.7882500000 -2.2807000000 0.1156000000 H 1.0 -0.8860400000 -2.6416300000 0.1142500000 H 1.0 -2.3293100000 -3.0541500000 -0.1218600000 O 8.0 2.0471200000 -2.7392600000 -0.0006000000 H 1.0 1.8478300000 -1.7877300000 -0.0884100000 H 1.0 3.0013800000 -2.7752200000 -0.1496800000 O 8.0 2.5821900000 0.8952600000 -0.0947000000 H 1.0 2.6896700000 1.8608300000 -0.1853100000 H 1.0 3.4418900000 0.6183300000 0.2517000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0020619419 2.9707447518 0.1430580211 H 1.0 0.3332296343 2.0813173706 0.2960249235 H 1.0 -0.8754292891 2.8562918550 -0.2383988495 O 8.0 -2.8891652811 1.1686747565 -0.1978431424 H 1.0 -2.7347085066 0.2209186283 -0.1484763919 H 1.0 -3.3209412987 1.4406841965 0.6135997478 O 8.0 -1.7911691914 -2.2945940492 0.1063989829 H 1.0 -0.8816650843 -2.6054515915 0.1247974306 H 1.0 -2.3437079770 -3.0403196420 -0.1232006153 O 8.0 2.0315664930 -2.6868724573 0.0082578167 H 1.0 1.8465552565 -1.7540651469 -0.1040830886 H 1.0 2.9723978561 -2.8107214722 -0.1588875644 O 8.0 2.6088592191 0.9041399329 -0.0792646435 H 1.0 2.6588908772 1.8515767450 -0.2322979254 H 1.0 3.4493053500 0.6267661223 0.2877152983 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0305443393 2.9580490848 0.1030012423 H 1.0 0.3200015252 2.0574816860 0.3322018071 H 1.0 -0.8733884422 2.8225157810 -0.2225980658 O 8.0 -2.8681000114 1.1750945302 -0.1995583617 H 1.0 -2.6955045998 0.2258362692 -0.1473750451 H 1.0 -3.3271639378 1.3992593142 0.6184581565 O 8.0 -1.7981245496 -2.2731593871 0.1033074954 H 1.0 -0.8895139514 -2.5951083239 0.1278021124 H 1.0 -2.3302882050 -3.0395917193 -0.1261737464 O 8.0 1.9959562553 -2.6617707132 0.0377743650 H 1.0 1.8643812798 -1.7186489720 -0.1372801272 H 1.0 2.9283763136 -2.8226281306 -0.1751411136 O 8.0 2.6056436890 0.8915394731 -0.0671779011 H 1.0 2.6448186781 1.8367737103 -0.2777630150 H 1.0 3.4584416168 0.6734473973 0.3279221974 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0175285769 2.8870489180 0.1606548240 H 1.0 0.3191916695 1.9997493399 0.3063792722 H 1.0 -0.8431813037 2.7763418047 -0.2502252309 O 8.0 -2.7995951926 1.1847607689 -0.1903109416 H 1.0 -2.6347818852 0.2280345796 -0.1472027491 H 1.0 -3.3393545896 1.3350320402 0.6141460295 O 8.0 -1.8042084595 -2.2242585663 0.1035558653 H 1.0 -0.8972626336 -2.5647474721 0.1437446017 H 1.0 -2.3079380309 -3.0229381168 -0.1212983639 O 8.0 1.9264299971 -2.6152278662 -0.0146987813 H 1.0 1.8892309299 -1.6465116228 -0.1261725712 H 1.0 2.8575030045 -2.8256437484 -0.1525387771 O 8.0 2.6071562756 0.8613638140 -0.0873280082 H 1.0 2.6080028701 1.8050053956 -0.3248546002 H 1.0 3.4673587714 0.7510807317 0.3835494308 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0376712227 2.8519838013 0.0899025116 H 1.0 0.3019930272 1.9664322222 0.3860116471 H 1.0 -0.8413479523 2.6934230595 -0.2646636457 O 8.0 -2.7747403652 1.1568562178 -0.1862210543 H 1.0 -2.5572004138 0.2089832371 -0.1460887947 H 1.0 -3.2886452514 1.3077330684 0.6155060563 O 8.0 -1.8056569543 -2.2072176217 0.1255519538 H 1.0 -0.8900642308 -2.5207654142 0.1406609409 H 1.0 -2.3021211949 -2.9940456240 -0.1461567544 O 8.0 1.8708102353 -2.5397750732 -0.0013103430 H 1.0 1.8847044074 -1.5751465732 -0.1593397392 H 1.0 2.7818361487 -2.8282240747 -0.1634711251 O 8.0 2.5910408593 0.8552402764 -0.0006579797 H 1.0 2.5722813679 1.7778404945 -0.3559873710 H 1.0 3.4855190942 0.7757720039 0.3636636974 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0878487862 2.8286381323 0.0077330415 H 1.0 0.2910707946 1.9233264706 0.4195042637 H 1.0 -0.8676223314 2.6363072091 -0.2134207405 O 8.0 -2.7348269919 1.1187014916 -0.1711272586 H 1.0 -2.5202543264 0.1797049074 -0.1488153286 H 1.0 -3.2606330886 1.3092122642 0.5894699293 O 8.0 -1.7864698811 -2.1941524741 0.1090015737 H 1.0 -0.8657075553 -2.4766312151 0.1529133132 H 1.0 -2.3115627992 -2.9538950888 -0.1320707288 O 8.0 1.8451902446 -2.4823000743 0.0057645936 H 1.0 1.8763172924 -1.5345862615 -0.1507436012 H 1.0 2.7360004764 -2.8056969528 -0.1733233824 O 8.0 2.6160321270 0.8647995702 -0.1157271677 H 1.0 2.5494879197 1.7743694483 -0.2666160185 H 1.0 3.4112093328 0.7412925729 0.3848575114 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0456021524 2.7961080214 0.0844276005 H 1.0 0.3158378500 1.9178134293 0.3738298904 H 1.0 -0.8558607580 2.6433965000 -0.2454279486 O 8.0 -2.7099608241 1.1164733536 -0.1722146155 H 1.0 -2.5133456780 0.1750046693 -0.1453795501 H 1.0 -3.2619076973 1.3024100730 0.5852246369 O 8.0 -1.7843595997 -2.1838406884 0.1159931795 H 1.0 -0.8641337581 -2.4688345836 0.1505051324 H 1.0 -2.3085313807 -2.9442621745 -0.1315374826 O 8.0 1.8302834931 -2.4719477320 0.0253854620 H 1.0 1.8798687887 -1.5221932138 -0.1627319473 H 1.0 2.7184057969 -2.8026694471 -0.1805017483 O 8.0 2.6301618385 0.8456873775 -0.1141017768 H 1.0 2.5181796101 1.7747202052 -0.2840410835 H 1.0 3.4258401662 0.7512242101 0.3979702508 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0638291408 2.7663788102 0.0193858014 H 1.0 0.3115432455 1.9017992566 0.4323972127 H 1.0 -0.8497252827 2.6230232809 -0.2272287875 O 8.0 -2.6717692657 1.1291032396 -0.1775306452 H 1.0 -2.4959823902 0.1690771077 -0.1362041138 H 1.0 -3.2666196638 1.2737357462 0.5897297733 O 8.0 -1.7848521381 -2.1356731184 0.1248209147 H 1.0 -0.8732383205 -2.4690924695 0.1401428383 H 1.0 -2.2791807821 -2.9421725559 -0.1357715543 O 8.0 1.8115290265 -2.4506801181 -0.0140281698 H 1.0 1.8629159092 -1.4921036505 -0.1482369269 H 1.0 2.6969318698 -2.7995500242 -0.1728888293 O 8.0 2.6146891785 0.7808818892 -0.1194999718 H 1.0 2.4771573098 1.7688781945 -0.3282259425 H 1.0 3.4488521630 0.8054844116 0.4505384007 BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0635478648 2.7528887575 0.0455671582 H 1.0 0.3142859832 1.8951162453 0.4070102817 H 1.0 -0.8569266981 2.6091933577 -0.2303425940 O 8.0 -2.6594650877 1.1169270074 -0.1671974020 H 1.0 -2.4833264838 0.1649877649 -0.1397324319 H 1.0 -3.2565329211 1.2697076486 0.5802060685 O 8.0 -1.7787847167 -2.1403012701 0.1222934368 H 1.0 -0.8623394626 -2.4497443009 0.1402989613 H 1.0 -2.2812946494 -2.9231339562 -0.1336932214 O 8.0 1.7959375180 -2.4372878778 -0.0125235256 H 1.0 1.8730332602 -1.4815872488 -0.1488832360 H 1.0 2.6761009684 -2.7845058793 -0.1708310632 O 8.0 2.6179904622 0.8054466141 -0.0829883912 H 1.0 2.4706683074 1.7404855733 -0.3396776468 H 1.0 3.4331856552 0.7908975642 0.4278936055 BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0507242101 2.7185947117 0.0623843250 H 1.0 0.3102694165 1.8679069393 0.4387029883 H 1.0 -0.8385214432 2.5597921839 -0.2729350193 O 8.0 -2.6477003947 1.0950014660 -0.1536632155 H 1.0 -2.4391292811 0.1514381360 -0.1423840058 H 1.0 -3.2195017806 1.2664938637 0.5779104231 O 8.0 -1.7679227652 -2.1328613997 0.1255504434 H 1.0 -0.8411416888 -2.4028591897 0.1348614622 H 1.0 -2.2801675909 -2.8940801353 -0.1368823551 O 8.0 1.7524967056 -2.3848892706 0.0207375363 H 1.0 1.9018750618 -1.4288034963 -0.1733347996 H 1.0 2.6227500546 -2.8137501217 -0.1889832470 O 8.0 2.6055518382 0.7984558527 -0.1062417604 H 1.0 2.4489676892 1.7024566147 -0.3365930648 H 1.0 3.4075299686 0.8261938452 0.4482702890 BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0559580607 2.7048301828 0.0584601576 H 1.0 0.3063649585 1.8565970229 0.4467365666 H 1.0 -0.8342589231 2.5401961937 -0.2736455154 O 8.0 -2.6084837014 1.0946582039 -0.1523044974 H 1.0 -2.4286138535 0.1448523791 -0.1377563441 H 1.0 -3.2259502738 1.2505941384 0.5718667597 O 8.0 -1.7634295234 -2.1117779575 0.1290734097 H 1.0 -0.8365979925 -2.3878819275 0.1312756536 H 1.0 -2.2720839252 -2.8819019542 -0.1384566445 O 8.0 1.7501273471 -2.3724923593 0.0044048903 H 1.0 1.8814875606 -1.4265658635 -0.1622077127 H 1.0 2.6074195232 -2.7783932039 -0.1839602878 O 8.0 2.5998409525 0.7825179949 -0.0781425599 H 1.0 2.4227891958 1.6890276848 -0.3553953877 H 1.0 3.4115105943 0.8248294653 0.4374515120 BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0713137122 2.6668628952 0.0448352819 H 1.0 0.3007263430 1.8281482009 0.4412165766 H 1.0 -0.8480694023 2.5008918425 -0.2386036165 O 8.0 -2.5721937910 1.0763943718 -0.1550295438 H 1.0 -2.3988050225 0.1231914521 -0.1337029725 H 1.0 -3.1901386138 1.2323861563 0.5613539695 O 8.0 -1.7475877730 -2.0667040794 0.1263516535 H 1.0 -0.8230869243 -2.3555847104 0.1237171745 H 1.0 -2.2449882863 -2.8514540413 -0.1405371449 O 8.0 1.7068614342 -2.3269096816 -0.0058330465 H 1.0 1.8888855895 -1.3760934902 -0.1459742003 H 1.0 2.5489570685 -2.7669394326 -0.1824380637 O 8.0 2.5890160294 0.7496758574 -0.0485324732 H 1.0 2.3710628262 1.6476096736 -0.3971518574 H 1.0 3.4141268103 0.8476149857 0.4477282628 BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0720206126 2.6289268019 0.0407032189 H 1.0 0.2980012543 1.8028917959 0.4883099780 H 1.0 -0.8335978098 2.4580560620 -0.2634933782 O 8.0 -2.5172398761 1.0591480072 -0.1424238414 H 1.0 -2.3592267144 0.1006806951 -0.1293841840 H 1.0 -3.1808547706 1.2110541767 0.5409205549 O 8.0 -1.7304112985 -2.0288462118 0.1277458010 H 1.0 -0.8044194741 -2.3153428860 0.1175648215 H 1.0 -2.2232016506 -2.8164730160 -0.1387259886 O 8.0 1.6728584236 -2.2791334177 -0.0215008236 H 1.0 1.8746143669 -1.3353565049 -0.1272510554 H 1.0 2.5026781548 -2.7297950001 -0.1842061654 O 8.0 2.5607211044 0.7206728101 -0.0339266736 H 1.0 2.3349935699 1.5965729974 -0.4009462886 H 1.0 3.3991441075 0.8560336901 0.4240140245 BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0852788656 2.5738544016 0.0370228685 H 1.0 0.3002790279 1.7593098138 0.5245580907 H 1.0 -0.8227876665 2.3972501079 -0.2593135741 O 8.0 -2.4515744124 1.0268159293 -0.1333663137 H 1.0 -2.2948234876 0.0699825859 -0.1126979737 H 1.0 -3.1796680496 1.1759133109 0.5075218382 O 8.0 -1.7028291466 -1.9857176423 0.1171955897 H 1.0 -0.7651882779 -2.2328395712 0.1106197464 H 1.0 -2.2001869416 -2.7646201528 -0.1324647949 O 8.0 1.6150480192 -2.1989158243 -0.0289440611 H 1.0 1.8616666016 -1.2698496158 -0.1015902211 H 1.0 2.4264600974 -2.7133878520 -0.1894557609 O 8.0 2.5545087519 0.6907242169 -0.0452035887 H 1.0 2.2702885575 1.5327676966 -0.4282287389 H 1.0 3.3696080610 0.8678025956 0.4317468935 BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0878994712 2.5139846344 0.0298947177 H 1.0 0.3009729474 1.7204976233 0.5527673506 H 1.0 -0.8134719744 2.3307076043 -0.2687916296 O 8.0 -2.4546055450 0.9944122312 -0.1489201595 H 1.0 -2.2327965612 0.0458480344 -0.1093137293 H 1.0 -3.0898780877 1.1535789004 0.5152774452 O 8.0 -1.6744713551 -1.9392449798 0.1129610010 H 1.0 -0.7283263308 -2.1583102272 0.1003438155 H 1.0 -2.1740545016 -2.7126334437 -0.1334734222 O 8.0 1.5592265789 -2.1424473198 -0.0690920144 H 1.0 1.8415632034 -1.2227139457 -0.0641919498 H 1.0 2.3609931569 -2.6594513371 -0.1673946490 O 8.0 2.5476895067 0.6569767132 -0.0671881435 H 1.0 2.1981662618 1.4696559799 -0.4248913435 H 1.0 3.3371732296 0.8782295322 0.4394127109 BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.1006782492 2.4677106495 0.0221741640 H 1.0 0.2922951503 1.6996275254 0.6000241238 H 1.0 -0.8002559946 2.2727932687 -0.2661136344 O 8.0 -2.3876778121 0.9669893685 -0.1461945115 H 1.0 -2.1952336200 0.0113821816 -0.0987764435 H 1.0 -3.0939189330 1.1329966761 0.4740917131 O 8.0 -1.6434661584 -1.8703852377 0.1458007693 H 1.0 -0.7077948526 -2.1297666796 0.0701523148 H 1.0 -2.1184255213 -2.6729708848 -0.1431977835 O 8.0 1.4809917738 -2.0987764373 -0.0695517348 H 1.0 1.8830816476 -1.1526629880 -0.0662772175 H 1.0 2.2614294600 -2.6519536143 -0.1587747581 O 8.0 2.5134236379 0.6244482852 -0.0298379096 H 1.0 2.1380074444 1.4357254353 -0.4120012968 H 1.0 3.3429455288 0.8939324512 0.3758822048 BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.1259230965 2.4346265197 0.0566577269 H 1.0 0.2928003932 1.6660712232 0.5597445770 H 1.0 -0.7931778122 2.2436034345 -0.2319720661 O 8.0 -2.3160435450 0.9573479166 -0.1301695527 H 1.0 -2.1842495984 -0.0093617530 -0.1111358496 H 1.0 -3.1132846872 1.1135860517 0.4536182252 O 8.0 -1.6123858008 -1.8194145272 0.1412592521 H 1.0 -0.6889042672 -2.1111023772 0.0563803759 H 1.0 -2.0871329070 -2.6340291448 -0.1436261153 O 8.0 1.4943588979 -2.0362609543 0.0601631991 H 1.0 1.7995700748 -1.1514767511 -0.1534122240 H 1.0 2.2265123766 -2.6116667230 -0.1858645060 O 8.0 2.5013776510 0.5784354900 -0.0320218093 H 1.0 2.0885276724 1.3878927298 -0.4376331999 H 1.0 3.3321884555 0.9208388650 0.3954119667 BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.1269723542 2.4212291035 0.0266689837 H 1.0 0.2939006502 1.6578705353 0.6179378573 H 1.0 -0.7889447885 2.2363499858 -0.2499558687 O 8.0 -2.3489087741 0.9520284091 -0.1553189477 H 1.0 -2.1781219688 -0.0071719429 -0.1031439082 H 1.0 -3.0697534142 1.1012247113 0.4665607312 O 8.0 -1.6009508282 -1.8410312228 0.1235198469 H 1.0 -0.6630981537 -2.0819097412 0.0647709618 H 1.0 -2.0954404151 -2.6157015783 -0.1366253557 O 8.0 1.4832499311 -2.0175505407 0.0450803358 H 1.0 1.7835422381 -1.1472296548 -0.1401500611 H 1.0 2.2172203461 -2.6311504314 -0.1786422701 O 8.0 2.5160953887 0.6117305762 -0.0511623568 H 1.0 2.0855232427 1.4013255629 -0.4227353483 H 1.0 3.3047941916 0.8890762281 0.3905953999 BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.1310779692 2.4101771258 0.0266862291 H 1.0 0.2975372453 1.6452933100 0.6215760176 H 1.0 -0.7814607012 2.2431982722 -0.2294170409 O 8.0 -2.3548820040 0.9381445296 -0.1391520114 H 1.0 -2.1561818327 -0.0136846491 -0.1086408589 H 1.0 -3.0832727358 1.1110312043 0.4481436856 O 8.0 -1.5903668994 -1.8598120126 0.1179219097 H 1.0 -0.6381336337 -2.0548369009 0.0716968985 H 1.0 -2.1036151862 -2.6056308609 -0.1411326782 O 8.0 1.4414819126 -2.0656690811 0.0535826777 H 1.0 1.8369839461 -1.1416494568 -0.1598472436 H 1.0 2.1785542427 -2.5807978080 -0.1597704640 O 8.0 2.5075966884 0.6128000487 -0.0702370770 H 1.0 2.0831063843 1.3839948529 -0.4216869502 H 1.0 3.2976546044 0.9065314260 0.3876769062 BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.1350373296 2.4023823834 0.0387542793 H 1.0 0.2991225164 1.6471972457 0.6177954337 H 1.0 -0.7823388382 2.2375777150 -0.2352661084 O 8.0 -2.3515640080 0.9414060768 -0.1479844616 H 1.0 -2.1545218204 -0.0145517306 -0.1051817050 H 1.0 -3.0818066488 1.1065021533 0.4513923562 O 8.0 -1.5867429428 -1.8383552218 0.1229378444 H 1.0 -0.6408601064 -2.0592399542 0.0705748546 H 1.0 -2.0942813129 -2.6136333575 -0.1452103994 O 8.0 1.4449550379 -2.0357591585 0.0442718334 H 1.0 1.8152562841 -1.1372515772 -0.1399821582 H 1.0 2.1822851316 -2.6132714066 -0.1637365167 O 8.0 2.5093687277 0.6044772571 -0.0736122767 H 1.0 2.0729827009 1.3904396435 -0.4244966831 H 1.0 3.2991879493 0.9111699316 0.3871437077 BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.1473871861 2.3813827992 0.0521753836 H 1.0 0.3001314969 1.6365230401 0.6526827828 H 1.0 -0.7627267365 2.2039573995 -0.2521823380 O 8.0 -2.3340349084 0.9360916173 -0.1488607884 H 1.0 -2.1438226782 -0.0184459630 -0.0971322165 H 1.0 -3.0794424715 1.0987832432 0.4405839409 O 8.0 -1.5749266377 -1.8209732118 0.1226868336 H 1.0 -0.6251771360 -2.0381688993 0.0701281976 H 1.0 -2.0644873989 -2.5962146330 -0.1487956231 O 8.0 1.4221178160 -2.0213933247 -0.0022920321 H 1.0 1.7857102015 -1.1302074189 -0.0841182736 H 1.0 2.1567223366 -2.6138277262 -0.1530675325 O 8.0 2.5132497698 0.6013036972 -0.0963037528 H 1.0 2.0367298850 1.3813350956 -0.4462692088 H 1.0 3.2886492751 0.9289442848 0.3881646273 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 108.1 SECONDS ( 9.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.5, LAST ITERATION= 15.0 TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.1598190063 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -37.5705383536 TOTAL ELECTRON NUMBER = 49.9999983200 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 109.98 TOTAL CPU TIME = 2898.1 ( 48.3 MIN) TOTAL WALL CLOCK TIME= 2906.3 SECONDS, CPU UTILIZATION IS 99.72% ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 2898.4 ( 48.3 MIN) TOTAL WALL CLOCK TIME= 2906.7 SECONDS, CPU UTILIZATION IS 99.72% THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 1522204/ 138469 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 1426477 STEP CPU TIME = 121.53 TOTAL CPU TIME = 3019.9 ( 50.3 MIN) TOTAL WALL CLOCK TIME= 3028.3 SECONDS, CPU UTILIZATION IS 99.72% STEP CPU TIME = 121.53 TOTAL CPU TIME = 3019.9 ( 50.3 MIN) TOTAL WALL CLOCK TIME= 3028.3 SECONDS, CPU UTILIZATION IS 99.72%