----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-9.local under operating system Linux at Mon Jul 26 16:37:25 CEST 2021 SLURM has assigned the following compute nodes to this run: compute-1-9 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/partition1/1174839 GAMESS supplementary output files will be written to /state/partition1/1174839 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 16:37:26 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-CCL 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-CCL 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 ------------------------------------------- EQUATION OF MOTION INPUT FOR EXCITED STATES ------------------------------------------- OPTIONS FOR STATE SELECTION: GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 OPTIONS FOR THE EOM-CCSD: MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 OPTIONS FOR PROPERTIES: CCPRP = T CCPRPE = F OPTIONS FOR INITIAL GUESSES: MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS ------------------------------------------ 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= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ******************** 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= 0.0 SECONDS, CPU UTILIZATION IS 40.00% ------------- 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 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 = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 57.14% ---------------------- 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 = 2.45 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 98.03% -------------------------- 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= 4.6 SECONDS, CPU UTILIZATION IS 92.59% ---------------------------------------------------------------- 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 = 0.01 TOTAL CPU TIME = 4.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 92.21% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CCL 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 3.54 SECONDS. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3056615 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 6.49 TOTAL CPU TIME = 10.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 96.24% CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. ----------------------- 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 THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD 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 = 1.70 TOTAL CPU TIME = 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.9 SECONDS, CPU UTILIZATION IS 96.74% 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 = 66.65 TOTAL CPU TIME = 79.1 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 79.8 SECONDS, CPU UTILIZATION IS 99.06% SUMMARY OF RESULTS REFERENCE ENERGY: -262.7136528014 MBPT(2) ENERGY: -263.5437102850 CORR.E= -0.8300574836 CCSD ENERGY: -263.5716290759 CORR.E= -0.8579762745 THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... -------------------------- EQUATION-OF-MOTION PROGRAM -------------------------- ------------------------------------------------------- K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL ------------------------------------------------------- CARRYING OUT CR-CCL CALCULATION. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 10699862 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 19276667 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 10979987 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 11260112 WORDS. MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY BAR3: 3447405 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY DENR3: 2196367 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY DENCI3: 2189155 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY EXTIB: 4651320 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY LAMBDIIS: 21561973 NEEDED, 39999902 AVAILABLE SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS ITR CONVERG. 1 0.033362936 2 0.006319100 3 0.002532490 4 0.000845062 5 0.000362419 6 0.000180170 7 0.000064629 8 0.000012593 9 0.000004621 10 0.000002404 11 0.000000702 12 0.000000236 13 0.000000095 SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA2= -0.0790181901 FOR I,J -> A,B = 13 13 16 16 LA2= -0.0797894525 FOR I,J -> A,B = 15 15 17 17 MEMORY USAGE BY DAVPR: 15356827 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY D.M. CALC.: 6890406 NEEDED, 39999902 AVAILABLE GROUND STATE CCSD PROPERTIES ---------------------------- X-COMPONENT Y-COMPONENT Z-COMPONENT ----------- ----------- ----------- --------------------------------------------------------------------- CCSD DIPOLE MOM. 0.000000000 -0.000000000 -0.841072683 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9816 1.9785 1.9761 1.9687 1.9684 1.9670 1.9586 1.9612 1.9608 1.9599 1.9467 1.9544 1.9193 1.9535 1.9165 0.0724 0.0671 0.0230 0.0200 0.0198 0.0174 0.0399 0.0273 0.0291 0.0102 0.0318 0.0254 0.0238 0.0086 0.0073 0.0075 0.0082 0.0072 0.0073 0.0120 0.0132 0.0035 0.0184 0.0001 0.0002 0.0014 0.0006 0.0067 0.0064 0.0028 0.0070 0.0049 0.0051 0.0031 0.0080 0.0031 0.0055 0.0034 0.0045 0.0062 0.0002 0.0002 0.0057 0.0010 0.0024 0.0018 0.0100 0.0032 0.0005 0.0024 0.0003 0.0029 0.0009 0.0011 0.0011 0.0016 0.0007 0.0007 0.0002 0.0014 0.0013 0.0021 0.0008 0.0005 0.0006 0.0001 0.0001 0.0033 0.0016 0.0007 0.0006 0.0010 0.0012 0.0001 0.0009 0.0004 0.0011 0.0004 0.0020 0.0012 0.0004 0.0002 0.0003 THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS THERE ARE 29.37 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) THERE ARE 0.63 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES. 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0.001583 0.000454 0.001187 0.001497 70 N 5 XX -0.000185 -0.000243 0.000365 0.000262 0.000241 71 N 5 YY 0.000143 -0.000008 -0.000168 -0.000061 -0.000020 72 N 5 ZZ 0.000042 0.000251 -0.000197 -0.000201 -0.000221 73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 N 5 YZ -0.000026 -0.000187 0.000122 0.000047 0.000024 76 N 6 S -0.708401 0.708491 0.000075 0.000130 0.000053 77 N 6 S -0.002200 0.002343 0.000667 0.000601 -0.000288 78 N 6 S 0.006042 -0.007230 -0.003287 -0.003040 0.001028 79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 6 Y -0.001369 0.001264 0.000126 -0.000027 0.000057 81 N 6 Z 0.000821 -0.000844 0.000046 -0.000098 0.000133 82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 83 N 6 Y 0.001313 -0.001964 -0.001862 -0.000823 -0.000446 84 N 6 Z -0.000744 0.001583 0.000454 0.001187 -0.001497 85 N 6 XX 0.000185 -0.000243 0.000365 0.000262 -0.000241 86 N 6 YY -0.000143 -0.000008 -0.000168 -0.000061 0.000020 87 N 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-6.965887 49 C 4 X -0.000000 -0.000000 -0.000000 0.000000 50 C 4 Y -0.135197 0.096949 0.101672 0.101612 51 C 4 Z 0.194582 0.140827 -0.006709 0.053336 52 C 4 X 0.000000 -0.000000 -0.000000 -0.000000 53 C 4 Y -4.738287 0.015049 3.250541 -2.019127 54 C 4 Z 0.297568 0.665515 -4.403987 -0.132793 55 C 4 XX 0.192337 0.210882 -0.136498 0.536348 56 C 4 YY -0.151212 -0.329362 -0.047046 -0.490850 57 C 4 ZZ -0.041125 0.118479 0.183544 -0.045498 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 0.143951 -0.170303 -0.052386 -0.294775 61 N 5 S -0.038177 0.178709 0.010395 -0.355646 62 N 5 S -0.059284 0.322705 0.027948 -0.643519 63 N 5 S 0.993642 -1.543572 -0.002601 3.219163 64 N 5 X -0.000000 -0.000000 -0.000000 -0.000000 65 N 5 Y 0.079576 0.000540 0.156199 0.031353 66 N 5 Z -0.087381 0.024101 -0.231413 -0.015196 67 N 5 X 0.000000 0.000000 0.000000 0.000000 68 N 5 Y -0.955081 0.692212 -1.720326 -1.014566 69 N 5 Z 0.036141 -0.372996 1.980909 -0.828253 70 N 5 XX 0.032971 0.120603 -0.057411 -0.138625 71 N 5 YY -0.006139 -0.089332 0.070860 0.047062 72 N 5 ZZ -0.026832 -0.031272 -0.013449 0.091563 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 0.009081 0.110152 0.000020 0.051635 76 N 6 S -0.038177 0.178709 -0.010395 -0.355646 77 N 6 S -0.059284 0.322705 -0.027948 -0.643519 78 N 6 S 0.993642 -1.543572 0.002601 3.219163 79 N 6 X 0.000000 -0.000000 -0.000000 -0.000000 80 N 6 Y -0.079576 -0.000540 0.156199 -0.031353 81 N 6 Z -0.087381 0.024101 0.231413 -0.015196 82 N 6 X -0.000000 0.000000 0.000000 0.000000 83 N 6 Y 0.955081 -0.692212 -1.720326 1.014566 84 N 6 Z 0.036141 -0.372996 -1.980909 -0.828253 85 N 6 XX 0.032971 0.120603 0.057411 -0.138625 86 N 6 YY -0.006139 -0.089332 -0.070860 0.047062 87 N 6 ZZ -0.026832 -0.031272 0.013449 0.091563 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 -0.009081 -0.110152 0.000020 -0.051635 91 H 7 S 0.008948 -0.864463 0.000000 0.376956 92 H 7 S -0.115818 -2.415117 0.000000 1.241516 93 H 7 X -0.000000 -0.000000 0.000000 0.000000 94 H 7 Y -0.000000 0.000000 0.307247 -0.000000 95 H 7 Z 0.106358 1.116011 -0.000000 -0.570687 96 H 8 S 0.463543 -0.579881 0.000000 -0.531066 97 H 8 S 3.636192 -0.734974 0.000000 -0.040862 98 H 8 X 0.000000 0.000000 0.000000 -0.000000 99 H 8 Y 0.000000 -0.000000 -0.675617 -0.000000 100 H 8 Z 0.694630 -0.534584 0.000000 -0.646882 101 H 9 S -0.143819 0.402634 0.148811 0.561238 102 H 9 S -1.353454 0.660754 -0.548233 0.844570 103 H 9 X -0.000000 -0.000000 -0.000000 0.000000 104 H 9 Y -0.186485 -0.358942 -0.015503 -0.714885 105 H 9 Z -0.280966 0.102028 -0.478876 0.287145 106 H 10 S -0.143819 0.402634 -0.148811 0.561238 107 H 10 S -1.353454 0.660754 0.548233 0.844570 108 H 10 X -0.000000 -0.000000 -0.000000 0.000000 109 H 10 Y 0.186485 0.358942 -0.015503 0.714885 110 H 10 Z -0.280966 0.102028 0.478876 0.287145 ... END OF RIGHT EOM NATURAL ORBITALS ... ..... DONE WITH EOM-CCSD ..... STEP CPU TIME = 45.65 TOTAL CPU TIME = 124.8 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 125.9 SECONDS, CPU UTILIZATION IS 99.07% EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS ------------------ ------------------- CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH ------------------ ------------------- A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED BEGINNING TRIPLES CORRECTION FOR STATE 0 MEMORY REQUIRED FOR XINTQUA= 21108062 MEMORY REQUIRED FOR XINTRIPL= 20829182 MEMORY REQUIRED FOR XINTRIH= 13091507 MEMORY REQUIRED FOR DEN12CR= 3102540 MTRIP= 1 MEMORY REQUIRED FOR XT3WT2NNN= 36302092 MTRIP= 1 LAMBDA CORRECTION FOR ROOT NO. 0 THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE GROUND STATE CCSD TOTAL ENERGY= -263.5716290759 MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. 418, 463 (2005)] GROUND STATE CR-CC(2,3),A CORRECTION -0.032821, TOTAL E= -263.6044505288 GROUND STATE CR-CC(2,3),B CORRECTION -0.030947, TOTAL E= -263.6025762207 GROUND STATE CR-CC(2,3),C CORRECTION -0.037548, TOTAL E= -263.6091770953 GROUND STATE CR-CC(2,3),D CORRECTION -0.037512, TOTAL E= -263.6091410336 CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] GROUND STATE CR-CCSD(T)IA CORRECTION -0.022538, TOTAL E= -263.5941665958 GROUND STATE CR-CCSD(T)IB CORRECTION -0.021180, TOTAL E= -263.5928090564 GROUND STATE CR-CCSD(T)IC CORRECTION -0.025945, TOTAL E= -263.5975736977 GROUND STATE CR-CCSD(T)ID CORRECTION -0.025918, TOTAL E= -263.5975469079 GROUND STATE CR-CCSD(T)IIA CORRECTION -0.023771, TOTAL E= -263.5954000093 GROUND STATE CR-CCSD(T)IIB CORRECTION -0.022410, TOTAL E= -263.5940389651 GROUND STATE CR-CCSD(T)IIC CORRECTION -0.027187, TOTAL E= -263.5988158929 GROUND STATE CR-CCSD(T)IID CORRECTION -0.027160, TOTAL E= -263.5987890337 SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D CCSD ENERGY: -263.5716290759 CORR.E= -0.8579762745 CR-CC(2,3),A OR CCSD(2)_T ENERGY: -263.6044505288 CORR.E= -0.8907977274 CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -263.6091410336 CORR.E= -0.8954882322 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 142.8 .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... STEP CPU TIME = 142.75 TOTAL CPU TIME = 267.5 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 268.8 SECONDS, CPU UTILIZATION IS 99.53% -------------------------------------- CCSD PROPERTIES...FOR THE GROUND STATE USING THE EXPECTATION VALUE DENSITY -------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00380 1.87175 2 C 1 S 0.69405 0.49928 3 C 1 S 0.34097 0.26564 4 C 1 X 0.53404 0.48407 5 C 1 Y 0.71077 0.62637 6 C 1 Z 0.74404 0.65657 7 C 1 X 0.35536 0.38487 8 C 1 Y 0.11984 0.28121 9 C 1 Z 0.17118 0.32215 10 C 1 XX 0.04564 0.08824 11 C 1 YY 0.02923 0.22950 12 C 1 ZZ 0.02729 0.20967 13 C 1 XY 0.01162 0.05507 14 C 1 XZ 0.04304 0.01559 15 C 1 YZ 0.00000 0.09065 16 C 2 S 2.00449 1.86576 17 C 2 S 0.66964 0.48396 18 C 2 S 0.45623 0.26963 19 C 2 X 0.57182 0.51228 20 C 2 Y 0.75542 0.66360 21 C 2 Z 0.73008 0.63971 22 C 2 X 0.42347 0.43940 23 C 2 Y 0.19243 0.29765 24 C 2 Z 0.21156 0.35185 25 C 2 XX 0.02424 0.09138 26 C 2 YY 0.01520 0.18865 27 C 2 ZZ 0.01508 0.19354 28 C 2 XY 0.01007 0.03133 29 C 2 XZ 0.02551 0.01421 30 C 2 YZ 0.00000 0.06319 31 C 3 S 2.00397 1.86934 32 C 3 S 0.68680 0.49311 33 C 3 S 0.37261 0.26679 34 C 3 X 0.52629 0.47136 35 C 3 Y 0.75322 0.65812 36 C 3 Z 0.72592 0.64161 37 C 3 X 0.36308 0.39329 38 C 3 Y 0.15358 0.33299 39 C 3 Z 0.15751 0.28034 40 C 3 XX 0.03379 0.08897 41 C 3 YY 0.01167 0.18507 42 C 3 ZZ 0.01199 0.19564 43 C 3 XY 0.02213 0.01971 44 C 3 XZ 0.04703 0.04288 45 C 3 YZ 0.00000 0.11579 46 C 4 S 2.00397 1.86934 47 C 4 S 0.68680 0.49311 48 C 4 S 0.37261 0.26679 49 C 4 X 0.52629 0.47136 50 C 4 Y 0.75322 0.65812 51 C 4 Z 0.72592 0.64161 52 C 4 X 0.36308 0.39329 53 C 4 Y 0.15358 0.33299 54 C 4 Z 0.15751 0.28034 55 C 4 XX 0.03379 0.08897 56 C 4 YY 0.01167 0.18507 57 C 4 ZZ 0.01199 0.19564 58 C 4 XY 0.02213 0.01971 59 C 4 XZ 0.04703 0.04288 60 C 4 YZ 0.00000 0.11579 61 N 5 S 2.00376 1.89517 62 N 5 S 0.78882 0.57246 63 N 5 S 0.72893 0.38647 64 N 5 X 0.62489 0.56848 65 N 5 Y 0.88232 0.81575 66 N 5 Z 0.79610 0.72809 67 N 5 X 0.46224 0.48958 68 N 5 Y 0.51392 0.54028 69 N 5 Z 0.36698 0.43789 70 N 5 XX 0.01790 0.14936 71 N 5 YY 0.01148 0.17745 72 N 5 ZZ 0.01078 0.19205 73 N 5 XY 0.01069 0.01351 74 N 5 XZ 0.01411 0.01706 75 N 5 YZ 0.00000 0.02953 76 N 6 S 2.00376 1.89517 77 N 6 S 0.78882 0.57246 78 N 6 S 0.72893 0.38647 79 N 6 X 0.62489 0.56848 80 N 6 Y 0.88232 0.81575 81 N 6 Z 0.79610 0.72809 82 N 6 X 0.46224 0.48958 83 N 6 Y 0.51392 0.54028 84 N 6 Z 0.36698 0.43789 85 N 6 XX 0.01790 0.14936 86 N 6 YY 0.01148 0.17745 87 N 6 ZZ 0.01078 0.19205 88 N 6 XY 0.01069 0.01351 89 N 6 XZ 0.01411 0.01706 90 N 6 YZ 0.00000 0.02953 91 H 7 S 0.75875 0.60823 92 H 7 S 0.16715 0.24202 93 H 7 X 0.00638 0.01721 94 H 7 Y 0.00379 0.01200 95 H 7 Z 0.02147 0.04723 96 H 8 S 0.74979 0.59012 97 H 8 S 0.19225 0.24408 98 H 8 X 0.00749 0.02022 99 H 8 Y 0.00538 0.01842 100 H 8 Z 0.02102 0.04445 101 H 9 S 0.75559 0.59812 102 H 9 S 0.17453 0.24156 103 H 9 X 0.00658 0.01699 104 H 9 Y 0.01830 0.04001 105 H 9 Z 0.00770 0.01981 106 H 10 S 0.75559 0.59812 107 H 10 S 0.17453 0.24156 108 H 10 X 0.00658 0.01699 109 H 10 Y 0.01830 0.04001 110 H 10 Z 0.00770 0.01981 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.6726743 2 -0.0215625 5.0949457 3 -0.1106922 0.4254446 4.7449660 4 -0.1106922 0.4254446 -0.0425200 4.7449660 5 0.5010391 -0.0426594 0.5073817 -0.0288941 6.4099920 6 0.5010391 -0.0426594 -0.0288941 0.5073817 -0.0641440 7 0.3916518 0.0012255 0.0023002 0.0023002 -0.0302377 8 0.0003475 0.3748361 -0.0332450 -0.0332450 0.0049606 9 0.0035284 -0.0548788 0.3998200 0.0050390 -0.0239519 10 0.0035284 -0.0548788 0.0050390 0.3998200 -0.0005708 6 7 8 9 10 6 6.4099920 7 -0.0302377 0.6212254 8 0.0049606 0.0000894 0.6708355 9 -0.0005708 -0.0003918 -0.0068053 0.6410756 10 -0.0239519 -0.0003918 -0.0068053 -0.0001710 0.6410756 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.830862 0.169138 6.080614 -0.080614 2 C 6.105258 -0.105258 6.106139 -0.106139 3 C 5.869600 0.130400 6.055000 -0.055000 4 C 5.869600 0.130400 6.055000 -0.055000 5 N 7.232915 -0.232915 7.013131 -0.013131 6 N 7.232915 -0.232915 7.013131 -0.013131 7 H 0.957533 0.042467 0.926692 0.073308 8 H 0.975929 0.024071 0.917300 0.082700 9 H 0.962693 0.037307 0.916497 0.083503 10 H 0.962693 0.037307 0.916497 0.083503 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.04 2.64 0.16 0.00 0.00 0.00 0.00 5.83 2 C 3.13 2.88 0.09 0.00 0.00 0.00 0.00 6.11 3 C 3.06 2.68 0.13 0.00 0.00 0.00 0.00 5.87 4 C 3.06 2.68 0.13 0.00 0.00 0.00 0.00 5.87 5 N 3.52 3.65 0.06 0.00 0.00 0.00 0.00 7.23 6 N 3.52 3.65 0.06 0.00 0.00 0.00 0.00 7.23 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98 9 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 10 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 ------------------------------- 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 0.074 1 5 1.336 1.418 1 6 1.336 1.418 1 7 1.081 0.932 2 3 1.388 1.343 2 4 1.388 1.343 2 8 1.078 0.919 3 5 1.336 1.427 3 6 2.728 0.058 3 9 1.082 0.935 4 5 2.728 0.058 4 6 1.336 1.427 4 10 1.082 0.935 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 4.190 3.837 0.354 2 C 4.043 3.684 0.359 3 C 4.116 3.767 0.348 4 C 4.116 3.767 0.348 5 N 3.329 2.930 0.399 6 N 3.329 2.930 0.399 7 H 1.008 0.944 0.064 8 H 1.000 0.935 0.065 9 H 1.000 0.936 0.064 10 H 1.000 0.936 0.064 --------------------- 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 -2.137810 2.137810 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 267.5 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 268.8 SECONDS, CPU UTILIZATION IS 99.52% 39483401 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:41:55 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 254.770 + 12.757 = 267.528 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-9.local were: -rw-rw-r-- 1 scemama scemama 655040 Jul 26 16:41 /state/partition1/1174839/pyrimidine.dat -rw-rw-r-- 1 scemama scemama 1038 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F05 -rw-rw-r-- 1 scemama scemama 108729664 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F08 -rw-rw-r-- 1 scemama scemama 36762080 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F09 -rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:41 /state/partition1/1174839/pyrimidine.F10 -rw-rw-r-- 1 scemama scemama 6865408 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F70 -rw-rw-r-- 1 scemama scemama 124101600 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F71 -rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F72 -rw-rw-r-- 1 scemama scemama 69720 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F73 -rw-rw-r-- 1 scemama scemama 173602800 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F74 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F75 -rw-rw-r-- 1 scemama scemama 11205000 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F76 -rw-rw-r-- 1 scemama scemama 343072200 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F77 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F80 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F81 -rw-rw-r-- 1 scemama scemama 12400200 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F82 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F83 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F84 -rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F85 -rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F86 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F87 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F88 -rw-rw-r-- 1 scemama scemama 12410160 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F89 -rw-rw-r-- 1 scemama scemama 881792 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F90 -rw-rw-r-- 1 scemama scemama 3306720 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F91 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F92 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F93 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F94 -rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F95 -rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F96 -rw-rw-r-- 1 scemama scemama 24820320 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F97 -rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F98 -rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F99