----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-6.local under operating system Linux at Mon Jul 26 16:05:15 CEST 2021 SLURM has assigned the following compute nodes to this run: compute-1-6 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda5 261896396 61468 248508288 1% /state/partition1 GAMESS temporary binary files will be written to /state/partition1/1174827 GAMESS supplementary output files will be written to /state/partition1/1174827 Copying input file pyrimidine.inp to your run's scratch directory... reading your own /home/scemama/.gmsrc Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /share/apps/common/gamess/gms14/gamess.00.x pyrimidine ****************************************************** * GAMESS VERSION = 5 DEC 2014 (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 INTEL 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, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, TONY SMITH, SAROM SOK, 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, PIOTR PIECUCH 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, 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: CASPER STEINMANN TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE EXECUTION OF GAMESS BEGUN Mon Jul 26 16:05:15 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) INPUT CARD> MAXIT=100 INPUT CARD> ISPHER=1 INPUT CARD> MULT=1 INPUT CARD> ICHARG=0 INPUT CARD> MPLEVL=0 INPUT CARD> MAXIT=200 INPUT CARD> $END INPUT CARD> INPUT CARD> $SYSTEM INPUT CARD> MEMORY=40000000 INPUT CARD> PARALL=.FALSE. INPUT CARD> $END INPUT CARD> INPUT CARD> $GUESS INPUT CARD> GUESS=HUCKEL INPUT CARD> $END INPUT CARD> INPUT CARD> $SCF INPUT CARD> SOSCF=.T. INPUT CARD> DIIS=.F. INPUT CARD> NOCONV=.F. INPUT CARD> SHIFT=.T. INPUT CARD> DAMP=.T. INPUT CARD> RSTRCT=.F. INPUT CARD> $END INPUT CARD> INPUT CARD> $BASIS INPUT CARD> GBASIS=CCD INPUT CARD> $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>title INPUT CARD>C1 0 INPUT CARD>C 6.0 0.00000000 0.00000000 1.27806007 INPUT CARD>C 6.0 0.00000000 0.00000000 -1.37803506 INPUT CARD>C 6.0 0.00000000 1.18150751 -0.65019687 INPUT CARD>C 6.0 0.00000000 -1.18150751 -0.65019687 INPUT CARD>N 7.0 0.00000000 1.19707397 0.68591814 INPUT CARD>N 7.0 0.00000000 -1.19707397 0.68591814 INPUT CARD>H 1.0 0.00000000 0.00000000 2.35896752 INPUT CARD>H 1.0 0.00000000 0.00000000 -2.45602226 INPUT CARD>H 1.0 0.00000000 2.14395798 -1.14488415 INPUT CARD>H 1.0 0.00000000 -2.14395798 -1.14488415 INPUT CARD> $END 40000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=CCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- title THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 2.4151833281 C 6.0 0.0000000000 0.0000000000 -2.6041086649 C 6.0 0.0000000000 2.2327254463 -1.2286939224 C 6.0 0.0000000000 -2.2327254463 -1.2286939224 N 7.0 0.0000000000 2.2621417903 1.2961973346 N 7.0 0.0000000000 -2.2621417903 1.2961973346 H 1.0 0.0000000000 0.0000000000 4.4578022267 H 1.0 0.0000000000 0.0000000000 -4.6412090911 H 1.0 0.0000000000 4.0514931114 -2.1635173312 H 1.0 0.0000000000 -4.0514931114 -2.1635173312 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 N 1 C 0.0000000 2.6560951 * 2.2614453 * 2.2614453 * 1.3355217 * 2 C 2.6560951 * 0.0000000 1.3876990 * 1.3876990 * 2.3859776 * 3 C 2.2614453 * 1.3876990 * 0.0000000 2.3630150 * 1.3362057 * 4 C 2.2614453 * 1.3876990 * 2.3630150 * 0.0000000 2.7281593 * 5 N 1.3355217 * 2.3859776 * 1.3362057 * 2.7281593 * 0.0000000 6 N 1.3355217 * 2.3859776 * 2.7281593 * 1.3362057 * 2.3941479 * 7 H 1.0809075 * 3.7370026 3.2328053 3.2328053 2.0572021 * 8 H 3.7340823 1.0779872 * 2.1580003 * 2.1580003 * 3.3622575 9 H 3.2353075 2.1565981 * 1.0821397 * 3.3620583 2.0611711 * 10 H 3.2353075 2.1565981 * 3.3620583 1.0821397 * 3.8097679 6 N 7 H 8 H 9 H 10 H 1 C 1.3355217 * 1.0809075 * 3.7340823 3.2353075 3.2353075 2 C 2.3859776 * 3.7370026 1.0779872 * 2.1565981 * 2.1565981 * 3 C 2.7281593 * 3.2328053 2.1580003 * 1.0821397 * 3.3620583 4 C 1.3362057 * 3.2328053 2.1580003 * 3.3620583 1.0821397 * 5 N 2.3941479 * 2.0572021 * 3.3622575 2.0611711 * 3.8097679 6 N 0.0000000 2.0572021 * 3.3622575 3.8097679 2.0611711 * 7 H 2.0572021 * 0.0000000 4.8149898 4.1077405 4.1077405 8 H 3.3622575 4.8149898 0.0000000 2.5130935 * 2.5130935 * 9 H 3.8097679 4.1077405 2.5130935 * 0.0000000 4.2879160 10 H 2.0611711 * 4.1077405 2.5130935 * 4.2879160 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) C 1 S 1 6665.0000000 0.000691583963 1 S 2 1000.0000000 0.005325796153 1 S 3 228.0000000 0.027060721042 1 S 4 64.7100000 0.101656846141 1 S 5 21.0600000 0.274574823617 1 S 6 7.4950000 0.448294318924 1 S 7 2.7970000 0.284902610715 1 S 8 0.5215000 0.015194859206 2 S 9 6665.0000000 -0.000293269653 2 S 10 1000.0000000 -0.002318035474 2 S 11 228.0000000 -0.011499786039 2 S 12 64.7100000 -0.046826727010 2 S 13 21.0600000 -0.128466168750 2 S 14 7.4950000 -0.301266272463 2 S 15 2.7970000 -0.255630702330 2 S 16 0.5215000 1.093793361012 3 S 17 0.1596000 1.000000000000 4 P 18 9.4390000 0.056979251590 4 P 19 2.0020000 0.313207211501 4 P 20 0.5456000 0.760376741738 5 P 21 0.1517000 1.000000000000 6 D 22 0.5500000 1.000000000000 C 7 S 23 6665.0000000 0.000691583963 7 S 24 1000.0000000 0.005325796153 7 S 25 228.0000000 0.027060721042 7 S 26 64.7100000 0.101656846141 7 S 27 21.0600000 0.274574823617 7 S 28 7.4950000 0.448294318924 7 S 29 2.7970000 0.284902610715 7 S 30 0.5215000 0.015194859206 8 S 31 6665.0000000 -0.000293269653 8 S 32 1000.0000000 -0.002318035474 8 S 33 228.0000000 -0.011499786039 8 S 34 64.7100000 -0.046826727010 8 S 35 21.0600000 -0.128466168750 8 S 36 7.4950000 -0.301266272463 8 S 37 2.7970000 -0.255630702330 8 S 38 0.5215000 1.093793361012 9 S 39 0.1596000 1.000000000000 10 P 40 9.4390000 0.056979251590 10 P 41 2.0020000 0.313207211501 10 P 42 0.5456000 0.760376741738 11 P 43 0.1517000 1.000000000000 12 D 44 0.5500000 1.000000000000 C 13 S 45 6665.0000000 0.000691583963 13 S 46 1000.0000000 0.005325796153 13 S 47 228.0000000 0.027060721042 13 S 48 64.7100000 0.101656846141 13 S 49 21.0600000 0.274574823617 13 S 50 7.4950000 0.448294318924 13 S 51 2.7970000 0.284902610715 13 S 52 0.5215000 0.015194859206 14 S 53 6665.0000000 -0.000293269653 14 S 54 1000.0000000 -0.002318035474 14 S 55 228.0000000 -0.011499786039 14 S 56 64.7100000 -0.046826727010 14 S 57 21.0600000 -0.128466168750 14 S 58 7.4950000 -0.301266272463 14 S 59 2.7970000 -0.255630702330 14 S 60 0.5215000 1.093793361012 15 S 61 0.1596000 1.000000000000 16 P 62 9.4390000 0.056979251590 16 P 63 2.0020000 0.313207211501 16 P 64 0.5456000 0.760376741738 17 P 65 0.1517000 1.000000000000 18 D 66 0.5500000 1.000000000000 C 19 S 67 6665.0000000 0.000691583963 19 S 68 1000.0000000 0.005325796153 19 S 69 228.0000000 0.027060721042 19 S 70 64.7100000 0.101656846141 19 S 71 21.0600000 0.274574823617 19 S 72 7.4950000 0.448294318924 19 S 73 2.7970000 0.284902610715 19 S 74 0.5215000 0.015194859206 20 S 75 6665.0000000 -0.000293269653 20 S 76 1000.0000000 -0.002318035474 20 S 77 228.0000000 -0.011499786039 20 S 78 64.7100000 -0.046826727010 20 S 79 21.0600000 -0.128466168750 20 S 80 7.4950000 -0.301266272463 20 S 81 2.7970000 -0.255630702330 20 S 82 0.5215000 1.093793361012 21 S 83 0.1596000 1.000000000000 22 P 84 9.4390000 0.056979251590 22 P 85 2.0020000 0.313207211501 22 P 86 0.5456000 0.760376741738 23 P 87 0.1517000 1.000000000000 24 D 88 0.5500000 1.000000000000 N 25 S 89 9046.0000000 0.000699617413 25 S 90 1357.0000000 0.005386054630 25 S 91 309.3000000 0.027391021189 25 S 92 87.7300000 0.103150591982 25 S 93 28.5600000 0.278570663317 25 S 94 10.2100000 0.448294849454 25 S 95 3.8380000 0.278085928395 25 S 96 0.7466000 0.015431561233 26 S 97 9046.0000000 -0.000304990096 26 S 98 1357.0000000 -0.002408026379 26 S 99 309.3000000 -0.011944448725 26 S 100 87.7300000 -0.048925992909 26 S 101 28.5600000 -0.134472724725 26 S 102 10.2100000 -0.315112577700 26 S 103 3.8380000 -0.242857832550 26 S 104 0.7466000 1.094382206854 27 S 105 0.2248000 1.000000000000 28 P 106 13.5500000 0.058905676772 28 P 107 2.9170000 0.320461106714 28 P 108 0.7973000 0.753042061792 29 P 109 0.2185000 1.000000000000 30 D 110 0.8170000 1.000000000000 N 31 S 111 9046.0000000 0.000699617413 31 S 112 1357.0000000 0.005386054630 31 S 113 309.3000000 0.027391021189 31 S 114 87.7300000 0.103150591982 31 S 115 28.5600000 0.278570663317 31 S 116 10.2100000 0.448294849454 31 S 117 3.8380000 0.278085928395 31 S 118 0.7466000 0.015431561233 32 S 119 9046.0000000 -0.000304990096 32 S 120 1357.0000000 -0.002408026379 32 S 121 309.3000000 -0.011944448725 32 S 122 87.7300000 -0.048925992909 32 S 123 28.5600000 -0.134472724725 32 S 124 10.2100000 -0.315112577700 32 S 125 3.8380000 -0.242857832550 32 S 126 0.7466000 1.094382206854 33 S 127 0.2248000 1.000000000000 34 P 128 13.5500000 0.058905676772 34 P 129 2.9170000 0.320461106714 34 P 130 0.7973000 0.753042061792 35 P 131 0.2185000 1.000000000000 36 D 132 0.8170000 1.000000000000 H 37 S 133 13.0100000 0.033498726390 37 S 134 1.9620000 0.234800801174 37 S 135 0.4446000 0.813682957883 38 S 136 0.1220000 1.000000000000 39 P 137 0.7270000 1.000000000000 H 40 S 138 13.0100000 0.033498726390 40 S 139 1.9620000 0.234800801174 40 S 140 0.4446000 0.813682957883 41 S 141 0.1220000 1.000000000000 42 P 142 0.7270000 1.000000000000 H 43 S 143 13.0100000 0.033498726390 43 S 144 1.9620000 0.234800801174 43 S 145 0.4446000 0.813682957883 44 S 146 0.1220000 1.000000000000 45 P 147 0.7270000 1.000000000000 H 46 S 148 13.0100000 0.033498726390 46 S 149 1.9620000 0.234800801174 46 S 150 0.4446000 0.813682957883 47 S 151 0.1220000 1.000000000000 48 P 152 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 48 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 42 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 TOTAL NUMBER OF ATOMS = 10 THE NUCLEAR REPULSION ENERGY IS 209.2515554716 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) 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= 40000000 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= 40000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 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 DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 110 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 104 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 104 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 20.00% ******************** 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 22.22% ------------- 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 100016 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 110 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 104 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 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 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 27.27% ---------------------- 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 -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 6105 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1843 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2681 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3724 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7078 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12071 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13585 II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6878 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1170 II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11467 II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 247 II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13105 II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11333 II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7505 II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 5932 II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 6403 II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =10739 II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 2128 II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =11328 II,JST,KST,LST = 26 1 1 1 NREC = 59 INTLOC =13040 II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 4425 II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC =14650 II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 3737 II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC = 8960 II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 60 II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC =11311 II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 2012 II,JST,KST,LST = 34 1 1 1 NREC = 163 INTLOC =13935 II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 1916 II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC = 7433 II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC = 8148 II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC =12536 II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC =14572 II,JST,KST,LST = 40 1 1 1 NREC = 353 INTLOC = 9403 II,JST,KST,LST = 41 1 1 1 NREC = 368 INTLOC = 2175 II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC = 8502 II,JST,KST,LST = 43 1 1 1 NREC = 424 INTLOC = 4010 II,JST,KST,LST = 44 1 1 1 NREC = 441 INTLOC =11268 II,JST,KST,LST = 45 1 1 1 NREC = 461 INTLOC = 3828 II,JST,KST,LST = 46 1 1 1 NREC = 509 INTLOC = 8769 II,JST,KST,LST = 47 1 1 1 NREC = 529 INTLOC = 1783 II,JST,KST,LST = 48 1 1 1 NREC = 551 INTLOC = 7513 SCHWARZ INEQUALITY TEST SKIPPED 26166 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9053241 604 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 2.46 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 96.14% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 209.2515554716 MAXIT = 200 NPUNCH= 2 EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 SOSCF WILL OPTIMIZE 1743 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -261.9363463671 -261.9363463671 0.200742667 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -262.6466816178 -0.7103352508 0.093376901 0.062757098 0.000000000 0.000000000 3 2 0 -262.6991454953 -0.0524638775 0.035014629 0.026589071 0.000000000 0.000000000 4 3 0 -262.7130499476 -0.0139044523 0.008511225 0.004219334 0.000000000 0.000000000 5 4 0 -262.7135221589 -0.0004722113 0.004741997 0.003082983 0.000000000 0.000000000 6 5 0 -262.7136342830 -0.0001121241 0.001407857 0.000809068 0.000000000 0.000000000 7 6 0 -262.7136471044 -0.0000128214 0.001380531 0.000417081 0.000000000 0.000000000 8 7 0 -262.7136521317 -0.0000050273 0.000320160 0.000153639 0.000000000 0.000000000 9 8 0 -262.7136527527 -0.0000006210 0.000106498 0.000034999 0.000000000 0.000000000 10 9 0 -262.7136527984 -0.0000000457 0.000023610 0.000009062 0.000000000 0.000000000 11 10 0 -262.7136528012 -0.0000000028 0.000006437 0.000003881 0.000000000 0.000000000 12 11 0 -262.7136528014 -0.0000000003 0.000001650 0.000000461 0.000000000 0.000000000 13 12 0 -262.7136528014 -0.0000000000 0.000000354 0.000000103 0.000000000 0.000000000 RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -262.7136528014 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5760 -15.5760 -11.3169 -11.3023 -11.3023 A A A A A 1 C 1 S 0.000000 0.000299 1.001923 0.000418 0.000000 2 C 1 S 0.000000 0.000323 0.003922 0.000037 0.000000 3 C 1 S 0.000000 0.003421 -0.002683 0.001935 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y -0.000034 0.000000 0.000000 0.000000 0.000021 6 C 1 Z 0.000000 -0.000003 -0.000547 -0.000084 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 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0.000000 -1.056464 0.000000 0.828694 12 C 1 ZZ 0.000000 0.998741 0.000000 -0.636087 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ -0.347282 0.000000 0.984391 0.000000 16 C 2 S 0.000000 0.185624 0.000000 -0.135275 17 C 2 S 0.000000 0.462479 0.000000 -0.200782 18 C 2 S 0.000000 1.477930 0.000000 1.864782 19 C 2 X 0.000000 0.000000 0.000000 0.000000 20 C 2 Y -0.558009 0.000000 -0.212719 0.000000 21 C 2 Z 0.000000 -0.192043 0.000000 -0.494196 22 C 2 X 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.219027 0.000000 0.443090 0.000000 24 C 2 Z 0.000000 0.213897 0.000000 0.188357 25 C 2 XX 0.000000 -0.356651 0.000000 -0.320590 26 C 2 YY 0.000000 -0.640533 0.000000 -1.256663 27 C 2 ZZ 0.000000 0.997184 0.000000 1.577253 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ -0.501241 0.000000 0.216463 0.000000 31 C 3 S -0.019907 -0.024607 0.061997 0.039465 32 C 3 S -0.062936 -0.141348 0.181719 0.068028 33 C 3 S -0.514370 -1.409288 0.439205 -0.933103 34 C 3 X 0.000000 0.000000 0.000000 0.000000 35 C 3 Y -0.268043 -0.332714 -0.053965 -0.297632 36 C 3 Z -0.242788 -0.060952 0.569383 0.085026 37 C 3 X 0.000000 0.000000 0.000000 0.000000 38 C 3 Y -0.155506 0.093710 -0.044058 0.267032 39 C 3 Z 0.073293 -0.100081 0.839155 0.230550 40 C 3 XX 0.043445 0.383566 -0.098300 0.086743 41 C 3 YY 0.324164 -0.735571 -0.333084 -0.792331 42 C 3 ZZ -0.367608 0.352005 0.431384 0.705587 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.728421 0.135077 0.410063 1.073912 46 C 4 S 0.019907 -0.024607 -0.061997 0.039465 47 C 4 S 0.062936 -0.141348 -0.181719 0.068028 48 C 4 S 0.514370 -1.409288 -0.439205 -0.933103 49 C 4 X 0.000000 0.000000 0.000000 0.000000 50 C 4 Y -0.268043 0.332714 -0.053965 0.297632 51 C 4 Z 0.242788 -0.060952 -0.569383 0.085026 52 C 4 X 0.000000 0.000000 0.000000 0.000000 53 C 4 Y -0.155506 -0.093710 -0.044058 -0.267032 54 C 4 Z -0.073293 -0.100081 -0.839155 0.230550 55 C 4 XX -0.043445 0.383566 0.098300 0.086743 56 C 4 YY -0.324164 -0.735571 0.333084 -0.792331 57 C 4 ZZ 0.367608 0.352005 -0.431384 0.705587 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ 0.728421 -0.135077 0.410063 -1.073912 61 N 5 S 0.133568 -0.085842 0.251558 -0.184768 62 N 5 S 0.252783 -0.127575 0.485384 -0.412994 63 N 5 S -0.878360 1.092654 -1.389344 -0.208123 64 N 5 X 0.000000 0.000000 0.000000 0.000000 65 N 5 Y 0.044574 -0.206506 -0.269252 0.062726 66 N 5 Z -0.120513 0.266670 0.219154 0.078301 67 N 5 X 0.000000 0.000000 0.000000 0.000000 68 N 5 Y 0.397106 -0.145017 -0.220900 -0.257646 69 N 5 Z -0.694987 -0.057748 0.632432 -0.076565 70 N 5 XX 0.112834 -0.223650 0.219888 0.084877 71 N 5 YY -0.467491 -0.060196 0.609598 0.273395 72 N 5 ZZ 0.354657 0.283847 -0.829485 -0.358271 73 N 5 XY 0.000000 0.000000 0.000000 0.000000 74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 75 N 5 YZ 0.748449 -0.561640 0.288027 0.737148 76 N 6 S -0.133568 -0.085842 -0.251558 -0.184768 77 N 6 S -0.252783 -0.127575 -0.485384 -0.412994 78 N 6 S 0.878360 1.092654 1.389344 -0.208123 79 N 6 X 0.000000 0.000000 0.000000 0.000000 80 N 6 Y 0.044574 0.206506 -0.269252 -0.062726 81 N 6 Z 0.120513 0.266670 -0.219154 0.078301 82 N 6 X 0.000000 0.000000 0.000000 0.000000 83 N 6 Y 0.397106 0.145017 -0.220900 0.257646 84 N 6 Z 0.694987 -0.057748 -0.632432 -0.076565 85 N 6 XX -0.112834 -0.223650 -0.219888 0.084877 86 N 6 YY 0.467491 -0.060196 -0.609598 0.273395 87 N 6 ZZ -0.354657 0.283847 0.829485 -0.358271 88 N 6 XY 0.000000 0.000000 0.000000 0.000000 89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 90 N 6 YZ 0.748449 0.561640 0.288027 -0.737148 91 H 7 S 0.000000 -0.796258 0.000000 0.397643 92 H 7 S 0.000000 -0.141760 0.000000 0.076966 93 H 7 X 0.000000 0.000000 0.000000 0.000000 94 H 7 Y -0.010056 0.000000 -0.551076 0.000000 95 H 7 Z 0.000000 0.532615 0.000000 -0.207730 96 H 8 S 0.000000 -0.934560 0.000000 -1.279184 97 H 8 S 0.000000 -0.122295 0.000000 -0.091091 98 H 8 X 0.000000 0.000000 0.000000 0.000000 99 H 8 Y -0.174987 0.000000 0.138997 0.000000 100 H 8 Z 0.000000 -0.649848 0.000000 -0.759602 101 H 9 S 0.333329 0.681701 0.380356 0.898528 102 H 9 S 0.099820 0.178219 0.125056 0.048996 103 H 9 X 0.000000 0.000000 0.000000 0.000000 104 H 9 Y -0.325424 -0.315548 -0.239445 -0.472458 105 H 9 Z -0.235591 0.466497 0.036818 0.255996 106 H 10 S -0.333329 0.681701 -0.380356 0.898528 107 H 10 S -0.099820 0.178219 -0.125056 0.048996 108 H 10 X 0.000000 0.000000 0.000000 0.000000 109 H 10 Y -0.325424 0.315548 -0.239445 0.472458 110 H 10 Z 0.235591 0.466497 -0.036818 0.255996 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.76 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 93.61% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00381 1.87157 2 C 1 S 0.68673 0.49515 3 C 1 S 0.33313 0.26566 4 C 1 X 0.47357 0.42971 5 C 1 Y 0.71552 0.63326 6 C 1 Z 0.74395 0.66003 7 C 1 X 0.35218 0.38965 8 C 1 Y 0.08020 0.27474 9 C 1 Z 0.17442 0.32478 10 C 1 XX 0.04301 0.08225 11 C 1 YY 0.02678 0.23167 12 C 1 ZZ 0.02757 0.21057 13 C 1 XY 0.00856 0.05846 14 C 1 XZ 0.04341 0.01296 15 C 1 YZ 0.00000 0.08845 16 C 2 S 2.00450 1.86568 17 C 2 S 0.65310 0.47629 18 C 2 S 0.48866 0.27230 19 C 2 X 0.56906 0.51288 20 C 2 Y 0.75194 0.66346 21 C 2 Z 0.72591 0.64064 22 C 2 X 0.48967 0.48889 23 C 2 Y 0.17618 0.29624 24 C 2 Z 0.24040 0.35755 25 C 2 XX 0.02022 0.08597 26 C 2 YY 0.01218 0.19014 27 C 2 ZZ 0.00965 0.19344 28 C 2 XY 0.00630 0.02356 29 C 2 XZ 0.02425 0.00980 30 C 2 YZ 0.00000 0.05992 31 C 3 S 2.00397 1.86918 32 C 3 S 0.68097 0.49011 33 C 3 S 0.37580 0.26805 34 C 3 X 0.46693 0.41796 35 C 3 Y 0.75871 0.66561 36 C 3 Z 0.73120 0.64844 37 C 3 X 0.36209 0.40026 38 C 3 Y 0.15126 0.33506 39 C 3 Z 0.13838 0.27927 40 C 3 XX 0.03258 0.08363 41 C 3 YY 0.00873 0.18609 42 C 3 ZZ 0.00929 0.19817 43 C 3 XY 0.02113 0.01754 44 C 3 XZ 0.04528 0.04404 45 C 3 YZ 0.00000 0.11204 46 C 4 S 2.00397 1.86918 47 C 4 S 0.68097 0.49011 48 C 4 S 0.37580 0.26805 49 C 4 X 0.46693 0.41796 50 C 4 Y 0.75871 0.66561 51 C 4 Z 0.73120 0.64844 52 C 4 X 0.36209 0.40026 53 C 4 Y 0.15126 0.33506 54 C 4 Z 0.13838 0.27927 55 C 4 XX 0.03258 0.08363 56 C 4 YY 0.00873 0.18609 57 C 4 ZZ 0.00929 0.19817 58 C 4 XY 0.02113 0.01754 59 C 4 XZ 0.04528 0.04404 60 C 4 YZ 0.00000 0.11204 61 N 5 S 2.00375 1.89493 62 N 5 S 0.77258 0.56550 63 N 5 S 0.78315 0.39216 64 N 5 X 0.61668 0.56394 65 N 5 Y 0.89011 0.82599 66 N 5 Z 0.79409 0.72979 67 N 5 X 0.53306 0.54304 68 N 5 Y 0.53652 0.54841 69 N 5 Z 0.38932 0.44575 70 N 5 XX 0.01515 0.14594 71 N 5 YY 0.00803 0.17843 72 N 5 ZZ 0.00671 0.19324 73 N 5 XY 0.00629 0.00858 74 N 5 XZ 0.00982 0.01165 75 N 5 YZ 0.00000 0.02449 76 N 6 S 2.00375 1.89493 77 N 6 S 0.77258 0.56550 78 N 6 S 0.78315 0.39216 79 N 6 X 0.61668 0.56394 80 N 6 Y 0.89011 0.82599 81 N 6 Z 0.79409 0.72979 82 N 6 X 0.53306 0.54304 83 N 6 Y 0.53652 0.54841 84 N 6 Z 0.38932 0.44575 85 N 6 XX 0.01515 0.14594 86 N 6 YY 0.00803 0.17843 87 N 6 ZZ 0.00671 0.19324 88 N 6 XY 0.00629 0.00858 89 N 6 XZ 0.00982 0.01165 90 N 6 YZ 0.00000 0.02449 91 H 7 S 0.76688 0.61618 92 H 7 S 0.14861 0.23672 93 H 7 X 0.00416 0.01361 94 H 7 Y 0.00220 0.00938 95 H 7 Z 0.02380 0.04576 96 H 8 S 0.75706 0.59768 97 H 8 S 0.17660 0.24150 98 H 8 X 0.00615 0.01963 99 H 8 Y 0.00359 0.01529 100 H 8 Z 0.02287 0.04195 101 H 9 S 0.76336 0.60573 102 H 9 S 0.15568 0.23657 103 H 9 X 0.00438 0.01341 104 H 9 Y 0.01979 0.03821 105 H 9 Z 0.00683 0.01712 106 H 10 S 0.76336 0.60573 107 H 10 S 0.15568 0.23657 108 H 10 X 0.00438 0.01341 109 H 10 Y 0.01979 0.03821 110 H 10 Z 0.00683 0.01712 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.4239820 2 -0.0241816 4.9384519 3 -0.1043077 0.5201888 4.4950406 4 -0.1043077 0.5201888 -0.0530701 4.4950406 5 0.5427492 -0.0500699 0.5418414 -0.0245896 6.4668823 6 0.5427492 -0.0500699 -0.0245896 0.5418414 -0.0636046 7 0.4293707 0.0006578 0.0023676 0.0023676 -0.0291741 8 0.0001340 0.4172322 -0.0301690 -0.0301690 0.0041057 9 0.0033300 -0.0501807 0.4345008 0.0045122 -0.0223511 10 0.0033300 -0.0501807 0.0045122 0.4345008 -0.0005459 6 7 8 9 10 6 6.4668823 7 -0.0291741 0.5697411 8 0.0041057 0.0000661 0.6124106 9 -0.0005459 -0.0002893 -0.0057249 0.5869093 10 -0.0223511 -0.0002893 -0.0057249 -0.0001165 0.5869093 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.712848 0.287152 6.028911 -0.028911 2 C 6.172037 -0.172037 6.136755 -0.136755 3 C 5.786315 0.213685 6.015452 -0.015452 4 C 5.786315 0.213685 6.015452 -0.015452 5 N 7.365243 -0.365243 7.071839 -0.071839 6 N 7.365243 -0.365243 7.071839 -0.071839 7 H 0.945644 0.054356 0.921647 0.078353 8 H 0.966266 0.033734 0.916043 0.083957 9 H 0.950044 0.049956 0.911030 0.088970 10 H 0.950044 0.049956 0.911030 0.088970 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.02 2.54 0.15 0.00 0.00 0.00 0.00 5.71 2 C 3.15 2.95 0.07 0.00 0.00 0.00 0.00 6.17 3 C 3.06 2.61 0.12 0.00 0.00 0.00 0.00 5.79 4 C 3.06 2.61 0.12 0.00 0.00 0.00 0.00 5.79 5 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37 6 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37 7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 ------------------------------- 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 2.656 0.084 1 5 1.336 1.492 1 6 1.336 1.492 1 7 1.081 0.988 2 3 1.388 1.434 2 4 1.388 1.434 2 8 1.078 0.979 3 5 1.336 1.491 3 6 2.728 0.066 3 9 1.082 0.992 4 5 2.728 0.066 4 6 1.336 1.491 4 10 1.082 0.992 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 4.044 4.044 -0.000 2 C 3.932 3.932 0.000 3 C 3.981 3.981 -0.000 4 C 3.981 3.981 0.000 5 N 3.073 3.073 0.000 6 N 3.073 3.073 -0.000 7 H 0.996 0.996 0.000 8 H 0.991 0.991 0.000 9 H 0.988 0.988 0.000 10 H 0.988 0.988 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -2.296721 2.296721 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 92.22% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CC(Q) TOTAL NUMBER OF MOS = 104 NUMBER OF OCCUPIED MOS = 21 NUMBER OF FROZEN CORE MOS = 6 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = 5 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 6 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 104 TOTAL NUMBER OF MOLECULAR ORBITALS = 104 TOTAL NUMBER OF ATOMIC ORBITALS = 110 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -322.0598532835 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 40000000 # OF WORDS NEEDED = 65932622 PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS ( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) THIS RUN USES= 33026672 WORDS, DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS. CHOOSING SEGMENTED PARTIAL TRANSFORMATION... PASS # 1 TOOK 2.81 SECONDS. PASS # 2 TOOK 3.57 SECONDS. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3056615 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 6.52 TOTAL CPU TIME = 10.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.3 SECONDS, CPU UTILIZATION IS 95.83% ----------------------- COUPLED-CLUSTER PROGRAM ----------------------- ------------------------------------------------------- P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL ------------------------------------------------------- ***************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER OPTIONS: CCTYP = LCCD, CCD, CCSD, CCSD(T) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002). CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). CCTYP = EOM-CCSD, CR-EOM P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). CCTYP = CR-CCL P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105-1 - 224105-10 (2005). CCTYP = CR-EOML P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH, J. R. GOUR, AND M. WLOCH, INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004). IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). ***************************************************************** THE FOLLOWING CALCULATIONS WILL BE PERFORMED: CCSD CCSD[T] CCSD(T) R-CCSD[T] R-CCSD(T) CR-CCSD[T] CR-CCSD(T) THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07 MAXIMUM NUMBER OF ITERATIONS: 30 MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39483303 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS. 3056615 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 2174 [IJ|KL] TYPE, 41037 [AJ|KL] TYPE, 112082 [AB|IJ] TYPE, 205593 [IA|BJ] TYPE, 1129791 [AB|CI] TYPE, 1565938 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 1.71 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 96.30% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.8268088729 CONV.: 1.5938E-02 ITER: 2 CCSD CORR. ENERGY: -0.8468399690 CONV.: -8.7607E-03 ITER: 3 CCSD CORR. ENERGY: -0.8480218272 CONV.: -2.7018E-03 ITER: 4 CCSD CORR. ENERGY: -0.8500192580 CONV.: 2.1126E-02 ITER: 5 CCSD CORR. ENERGY: -0.8500888317 CONV.: 2.0939E-02 ITER: 6 CCSD CORR. ENERGY: -0.8508866629 CONV.: 1.9217E-02 ITER: 7 CCSD CORR. ENERGY: -0.8553854932 CONV.: 7.1112E-03 ITER: 8 CCSD CORR. ENERGY: -0.8579494507 CONV.: 6.6562E-04 ITER: 9 CCSD CORR. ENERGY: -0.8579419195 CONV.: -1.7397E-04 ITER: 10 CCSD CORR. ENERGY: -0.8579744090 CONV.: -3.5022E-05 ITER: 11 CCSD CORR. ENERGY: -0.8579719255 CONV.: -1.7620E-05 ITER: 12 CCSD CORR. ENERGY: -0.8579761853 CONV.: 7.7073E-06 ITER: 13 CCSD CORR. ENERGY: -0.8579759519 CONV.: -1.4665E-06 ITER: 14 CCSD CORR. ENERGY: -0.8579761294 CONV.: -6.6263E-07 ITER: 15 CCSD CORR. ENERGY: -0.8579762138 CONV.: -5.6875E-07 ITER: 16 CCSD CORR. ENERGY: -0.8579762564 CONV.: 1.5801E-07 ITER: 17 CCSD CORR. ENERGY: -0.8579762731 CONV.: -2.9329E-08 ITER: 18 CCSD CORR. ENERGY: -0.8579762745 CONV.: -2.9329E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.8300574836 CCSD CORRELATION ENERGY: -0.8579762745 T1 DIAGNOSTIC = 0.01428735 NORM OF THE T1 VECTOR= 0.07825503 NORM OF THE T2 VECTOR= 0.51211341 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS 0.035538 FOR I= 19 -> A= 22 T1 AMPLITUDE IS -0.034309 FOR I= 21 -> A= 23 T1 AMPLITUDE IS 0.021662 FOR I= 21 -> A= 38 T1 AMPLITUDE IS -0.019550 FOR I= 19 -> A= 40 T1 AMPLITUDE IS -0.015870 FOR I= 19 -> A= 53 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.084560 FOR I,J= 21 21 -> A,B= 23 23 T2 AMPLITUDE IS -0.084217 FOR I,J= 19 19 -> A,B= 22 22 T2 AMPLITUDE IS 0.052884 FOR I,J= 19 21 -> A,B= 23 22 T2 AMPLITUDE IS -0.041036 FOR I,J= 21 21 -> A,B= 22 22 T2 AMPLITUDE IS -0.040255 FOR I,J= 17 19 -> A,B= 22 28 PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. ....... DONE WITH CC AMPLITUDE ITERATIONS ....... STEP CPU TIME = 67.91 TOTAL CPU TIME = 80.4 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 81.2 SECONDS, CPU UTILIZATION IS 99.09% MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 13103044 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 10699862 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 19276667 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10979987 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11260112 WORDS. MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10978742 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11258867 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 3673082 WORDS. MEMORY USAGE BY RANK1: 5221862 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY T2HPT2: 13950225 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY T2PPT2: 12400200 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY T2HHT3: 7860750 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY T2WWT3: 14799912 NEEDED, 39999902 AVAILABLE MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.23250375 WORDS SUMMARY OF RESULTS REFERENCE ENERGY: -262.7136528014 MBPT(2) ENERGY: -263.5437102850 CORR.E= -0.8300574836 CCSD ENERGY: -263.5716290759 CORR.E= -0.8579762745 CCSD[T] ENERGY: -263.6111505052 CORR.E= -0.8974977037 CCSD(T) ENERGY: -263.6098781612 CORR.E= -0.8962253597 R-CCSD[T] ENERGY: -263.6011437775 CORR.E= -0.8874909761 R-CCSD(T) ENERGY: -263.6001444137 CORR.E= -0.8864916123 CR-CCSD[T] ENERGY: -263.5980410067 CORR.E= -0.8843882053 CR-CCSD(T) ENERGY: -263.5971390054 CORR.E= -0.8834862040 R-CCSD[T] DENOMINATOR 1.3390421423 R-CCSD(T) DENOMINATOR 1.3413512931 CCSD(TQ),B ENERGY: -263.6101607033 CORR.E= -0.8965079019 R1-CCSD(TQ),A ENERGY: -263.5993553459 CORR.E= -0.8857025445 R1-CCSD(TQ),B ENERGY: -263.5993805319 CORR.E= -0.8857277305 R2-CCSD(TQ),A ENERGY: -263.5999432875 CORR.E= -0.8862904860 R2-CCSD(TQ),B ENERGY: -263.5997605561 CORR.E= -0.8861077546 CR-CCSD(TQ),A ENERGY: -263.5999591562 CORR.E= -0.8863063548 CR-CCSD(TQ),B ENERGY: -263.5998076365 CORR.E= -0.8861548350 CCSD(TQ),A DENOMINATOR 1.3855259056 CCSD(TQ),B DENOMINATOR 1.3884542617 THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -263.5998076365 ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... STEP CPU TIME = 1482.86 TOTAL CPU TIME = 1563.3 ( 26.1 MIN) TOTAL WALL CLOCK TIME= 1566.9 SECONDS, CPU UTILIZATION IS 99.77% 39483401 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:31:22 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1493.540 + 69.735 = 1563.276 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-6.local were: -rw-rw-r-- 1 scemama scemama 187227 Jul 26 16:05 /state/partition1/1174827/pyrimidine.dat -rw-rw-r-- 1 scemama scemama 1040 Jul 26 16:05 /state/partition1/1174827/pyrimidine.F05 -rw-rw-r-- 1 scemama scemama 108729664 Jul 26 16:05 /state/partition1/1174827/pyrimidine.F08 -rw-rw-r-- 1 scemama scemama 36762080 Jul 26 16:05 /state/partition1/1174827/pyrimidine.F09 -rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:31 /state/partition1/1174827/pyrimidine.F10 -rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F41 -rw-rw-r-- 1 scemama scemama 55112 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F42 -rw-rw-r-- 1 scemama scemama 5580090000 Jul 26 16:30 /state/partition1/1174827/pyrimidine.F43 -rw-rw-r-- 1 scemama scemama 200082400 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F61 -rw-rw-r-- 1 scemama scemama 6865408 Jul 26 16:06 /state/partition1/1174827/pyrimidine.F70 -rw-rw-r-- 1 scemama scemama 124101600 Jul 26 16:06 /state/partition1/1174827/pyrimidine.F71 -rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 16:05 /state/partition1/1174827/pyrimidine.F72 -rw-rw-r-- 1 scemama scemama 39840 Jul 26 16:07 /state/partition1/1174827/pyrimidine.F73 -rw-rw-r-- 1 scemama scemama 86801400 Jul 26 16:07 /state/partition1/1174827/pyrimidine.F74 -rw-rw-r-- 1 scemama scemama 6083813680 Jul 26 16:08 /state/partition1/1174827/pyrimidine.F75 -rw-rw-r-- 1 scemama scemama 8964000 Jul 26 16:08 /state/partition1/1174827/pyrimidine.F76 -rw-rw-r-- 1 scemama scemama 274457760 Jul 26 16:08 /state/partition1/1174827/pyrimidine.F77 -rw-rw-r-- 1 scemama scemama 99201600 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F79 -rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:06 /state/partition1/1174827/pyrimidine.F85 -rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F86