----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-7.local under operating system Linux at Mon Jul 26 16:38:33 CEST 2021 SLURM has assigned the following compute nodes to this run: compute-1-7 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda5 550373256 73756 522319008 1% /state/partition1 GAMESS temporary binary files will be written to /state/partition1/1174840 GAMESS supplementary output files will be written to /state/partition1/1174840 Copying input file pyrrole.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 pyrrole ****************************************************** * 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 16:38:34 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 1.12145687 0.33167012 INPUT CARD>C 6.0 0.00000000 -1.12145687 0.33167012 INPUT CARD>C 6.0 0.00000000 0.71210775 -0.98166028 INPUT CARD>C 6.0 0.00000000 -0.71210775 -0.98166028 INPUT CARD>N 7.0 0.00000000 0.00000000 1.11621673 INPUT CARD>H 1.0 0.00000000 0.00000000 2.11807071 INPUT CARD>H 1.0 0.00000000 2.10426476 0.76640842 INPUT CARD>H 1.0 0.00000000 -2.10426476 0.76640842 INPUT CARD>H 1.0 0.00000000 1.35853844 -1.84067536 INPUT CARD>H 1.0 0.00000000 -1.35853844 -1.84067536 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 2.1192461913 0.6267656451 C 6.0 0.0000000000 -2.1192461913 0.6267656451 C 6.0 0.0000000000 1.3456885212 -1.8550689422 C 6.0 0.0000000000 -1.3456885212 -1.8550689422 N 7.0 0.0000000000 0.0000000000 2.1093437626 H 1.0 0.0000000000 0.0000000000 4.0025732645 H 1.0 0.0000000000 3.9764838020 1.4483019085 H 1.0 0.0000000000 -3.9764838020 1.4483019085 H 1.0 0.0000000000 2.5672653954 -3.4783720628 H 1.0 0.0000000000 -2.5672653954 -3.4783720628 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 N 1 C 0.0000000 2.2429137 * 1.3756466 * 2.2553926 * 1.3686413 * 2 C 2.2429137 * 0.0000000 2.2553926 * 1.3756466 * 1.3686413 * 3 C 1.3756466 * 2.2553926 * 0.0000000 1.4242155 * 2.2154425 * 4 C 2.2553926 * 1.3756466 * 1.4242155 * 0.0000000 2.2154425 * 5 N 1.3686413 * 1.3686413 * 2.2154425 * 2.2154425 * 0.0000000 6 H 2.1092398 * 2.1092398 * 3.1804763 3.1804763 1.0018540 * 7 H 1.0746668 * 3.2548852 2.2346913 * 3.3147697 2.1331423 * 8 H 3.2548852 1.0746668 * 3.3147697 2.2346913 * 2.1331423 * 9 H 2.1852443 * 3.2968867 1.0750719 * 2.2417588 * 3.2540494 10 H 3.2968867 2.1852443 * 2.2417588 * 1.0750719 * 3.2540494 6 H 7 H 8 H 9 H 10 H 1 C 2.1092398 * 1.0746668 * 3.2548852 2.1852443 * 3.2968867 2 C 2.1092398 * 3.2548852 1.0746668 * 3.2968867 2.1852443 * 3 C 3.1804763 2.2346913 * 3.3147697 1.0750719 * 2.2417588 * 4 C 3.1804763 3.3147697 2.2346913 * 2.2417588 * 1.0750719 * 5 N 1.0018540 * 2.1331423 * 2.1331423 * 3.2540494 3.2540494 6 H 0.0000000 2.5009840 * 2.5009840 * 4.1853670 4.1853670 7 H 2.5009840 * 0.0000000 4.2085295 2.7116404 * 4.3345002 8 H 2.5009840 * 4.2085295 0.0000000 4.3345002 2.7116404 * 9 H 4.1853670 2.7116404 * 4.3345002 0.0000000 2.7170769 * 10 H 4.1853670 4.3345002 2.7116404 * 2.7170769 * 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 H 31 S 111 13.0100000 0.033498726390 31 S 112 1.9620000 0.234800801174 31 S 113 0.4446000 0.813682957883 32 S 114 0.1220000 1.000000000000 33 P 115 0.7270000 1.000000000000 H 34 S 116 13.0100000 0.033498726390 34 S 117 1.9620000 0.234800801174 34 S 118 0.4446000 0.813682957883 35 S 119 0.1220000 1.000000000000 36 P 120 0.7270000 1.000000000000 H 37 S 121 13.0100000 0.033498726390 37 S 122 1.9620000 0.234800801174 37 S 123 0.4446000 0.813682957883 38 S 124 0.1220000 1.000000000000 39 P 125 0.7270000 1.000000000000 H 40 S 126 13.0100000 0.033498726390 40 S 127 1.9620000 0.234800801174 40 S 128 0.4446000 0.813682957883 41 S 129 0.1220000 1.000000000000 42 P 130 0.7270000 1.000000000000 H 43 S 131 13.0100000 0.033498726390 43 S 132 1.9620000 0.234800801174 43 S 133 0.4446000 0.813682957883 44 S 134 0.1220000 1.000000000000 45 P 135 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 45 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 100 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 = 36 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 TOTAL NUMBER OF ATOMS = 10 THE NUCLEAR REPULSION ENERGY IS 161.2755876211 $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= 1 100 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 95 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 95 ..... 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 25.00% ******************** 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 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 83620 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 100 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 95 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=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 42.86% ---------------------- 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 91431 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 5050 INTEGRALS, T= 0.00 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 = 1862 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2707 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3751 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7128 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12125 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13688 II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7031 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1325 II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11622 II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 415 II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13280 II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11531 II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8149 II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6714 II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7293 II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12341 II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4202 II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 2 II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2878 II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 9467 II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 4706 II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 9245 II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =14256 II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5511 II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 6343 II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC =12835 II,JST,KST,LST = 34 1 1 1 NREC = 180 INTLOC =13245 II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC =10197 II,JST,KST,LST = 36 1 1 1 NREC = 200 INTLOC =14440 II,JST,KST,LST = 37 1 1 1 NREC = 231 INTLOC = 551 II,JST,KST,LST = 38 1 1 1 NREC = 242 INTLOC = 6680 II,JST,KST,LST = 39 1 1 1 NREC = 254 INTLOC =11210 II,JST,KST,LST = 40 1 1 1 NREC = 288 INTLOC =10713 II,JST,KST,LST = 41 1 1 1 NREC = 301 INTLOC =13236 II,JST,KST,LST = 42 1 1 1 NREC = 316 INTLOC = 6300 II,JST,KST,LST = 43 1 1 1 NREC = 354 INTLOC = 2083 II,JST,KST,LST = 44 1 1 1 NREC = 369 INTLOC = 7546 II,JST,KST,LST = 45 1 1 1 NREC = 386 INTLOC = 7382 SCHWARZ INEQUALITY TEST SKIPPED 11683 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6438099 430 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 1.75 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 97.27% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 161.2755876211 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 1386 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 106944 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -208.2501886170 -208.2501886170 0.203681150 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -208.7572687696 -0.5070801526 0.233234536 0.080177227 0.000000000 0.000000000 3 2 0 -208.8013174760 -0.0440487064 0.065754108 0.039249717 0.000000000 0.000000000 4 3 0 -208.8279831517 -0.0266656757 0.006362995 0.003935905 0.000000000 0.000000000 5 4 0 -208.8285331615 -0.0005500098 0.004414639 0.003193482 0.000000000 0.000000000 6 5 0 -208.8286110469 -0.0000778854 0.000488164 0.000586357 0.000000000 0.000000000 7 6 0 -208.8286141416 -0.0000030947 0.000336099 0.000143251 0.000000000 0.000000000 8 7 0 -208.8286145935 -0.0000004518 0.000171062 0.000082513 0.000000000 0.000000000 9 8 0 -208.8286146839 -0.0000000904 0.000068357 0.000026641 0.000000000 0.000000000 10 9 0 -208.8286146986 -0.0000000148 0.000019793 0.000008116 0.000000000 0.000000000 11 10 0 -208.8286147000 -0.0000000013 0.000004006 0.000001851 0.000000000 0.000000000 12 11 0 -208.8286147000 -0.0000000001 0.000001860 0.000000421 0.000000000 0.000000000 13 12 0 -208.8286147000 -0.0000000000 0.000000313 0.000000115 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= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -208.8286147000 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.6049 -11.2515 -11.2514 -11.2085 -11.2075 A A A A A 1 C 1 S 0.000095 0.708493 0.708364 -0.010991 0.010976 2 C 1 S 0.000076 0.003052 0.002868 -0.000327 0.000260 3 C 1 S 0.003051 -0.005289 -0.000904 0.003020 -0.002439 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y -0.000103 -0.000363 -0.000509 -0.000058 -0.000063 6 C 1 Z 0.000122 0.000568 0.000693 0.000133 0.000011 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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0.000290 26 C 2 YY -0.000095 -0.000417 0.000811 -0.000083 -0.000280 27 C 2 ZZ 0.000041 -0.000081 -0.000064 -0.000083 -0.000010 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ -0.000247 0.000278 -0.000256 0.000240 0.000318 31 C 3 S -0.000034 0.010502 0.010555 0.708425 -0.708759 32 C 3 S -0.000053 -0.000224 -0.000046 0.003090 -0.003447 33 C 3 S -0.000766 0.001833 -0.000859 -0.005691 0.008682 34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 3 Y -0.000078 0.000014 -0.000119 0.000023 -0.000013 36 C 3 Z -0.000131 -0.000041 -0.000050 -0.000031 -0.000036 37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 3 Y 0.000496 0.001347 0.000558 -0.000104 -0.002106 39 C 3 Z -0.000734 0.001769 -0.000614 -0.001269 0.001437 40 C 3 XX -0.000086 0.000261 0.000229 -0.000206 0.000713 41 C 3 YY 0.000065 -0.000064 0.000048 -0.000151 -0.000277 42 C 3 ZZ 0.000021 -0.000197 -0.000277 0.000357 -0.000436 43 C 3 XY 0.000000 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-0.088360 -0.030162 0.055550 0.234458 88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 89 H 8 Y 0.769180 -0.032480 -0.327138 0.560523 0.522520 90 H 8 Z 0.031998 0.226958 -0.217780 -0.244948 -0.289911 91 H 9 S -0.457524 0.772315 -0.209062 1.528179 -0.412380 92 H 9 S -0.089038 0.288666 0.035289 0.120103 0.010570 93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 94 H 9 Y 0.330959 -0.406138 0.167461 -0.529007 0.264915 95 H 9 Z -0.245186 0.435329 -0.057972 0.759824 -0.132966 96 H 10 S -0.457524 0.772315 0.209062 -1.528179 -0.412380 97 H 10 S -0.089038 0.288666 -0.035289 -0.120103 0.010570 98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000 99 H 10 Y -0.330959 0.406138 0.167461 -0.529007 -0.264915 100 H 10 Z -0.245186 0.435329 0.057972 -0.759824 -0.132966 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.24 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 90.69% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00393 1.86960 2 C 1 S 0.65859 0.47765 3 C 1 S 0.39317 0.27202 4 C 1 X 0.59041 0.54337 5 C 1 Y 0.67803 0.59937 6 C 1 Z 0.72567 0.64492 7 C 1 X 0.46333 0.48618 8 C 1 Y 0.11233 0.30751 9 C 1 Z 0.17153 0.28951 10 C 1 XX 0.02032 0.08428 11 C 1 YY 0.01214 0.19148 12 C 1 ZZ 0.01116 0.18402 13 C 1 XY 0.02210 0.02385 14 C 1 XZ 0.04209 0.05122 15 C 1 YZ 0.00000 0.08878 16 C 2 S 2.00393 1.86960 17 C 2 S 0.65859 0.47765 18 C 2 S 0.39317 0.27202 19 C 2 X 0.59041 0.54337 20 C 2 Y 0.67803 0.59937 21 C 2 Z 0.72567 0.64492 22 C 2 X 0.46333 0.48618 23 C 2 Y 0.11233 0.30751 24 C 2 Z 0.17153 0.28951 25 C 2 XX 0.02032 0.08428 26 C 2 YY 0.01214 0.19148 27 C 2 ZZ 0.01116 0.18402 28 C 2 XY 0.02210 0.02385 29 C 2 XZ 0.04209 0.05122 30 C 2 YZ 0.00000 0.08878 31 C 3 S 2.00437 1.86873 32 C 3 S 0.64835 0.47313 33 C 3 S 0.47404 0.27455 34 C 3 X 0.58220 0.52794 35 C 3 Y 0.71745 0.63563 36 C 3 Z 0.72463 0.64014 37 C 3 X 0.48883 0.50156 38 C 3 Y 0.19706 0.32090 39 C 3 Z 0.17389 0.33044 40 C 3 XX 0.01854 0.08509 41 C 3 YY 0.01002 0.17991 42 C 3 ZZ 0.01255 0.19175 43 C 3 XY 0.01123 0.02928 44 C 3 XZ 0.02512 0.02213 45 C 3 YZ 0.00000 0.07052 46 C 4 S 2.00437 1.86873 47 C 4 S 0.64835 0.47313 48 C 4 S 0.47404 0.27455 49 C 4 X 0.58220 0.52794 50 C 4 Y 0.71745 0.63563 51 C 4 Z 0.72463 0.64014 52 C 4 X 0.48883 0.50156 53 C 4 Y 0.19706 0.32090 54 C 4 Z 0.17389 0.33044 55 C 4 XX 0.01854 0.08509 56 C 4 YY 0.01002 0.17991 57 C 4 ZZ 0.01255 0.19175 58 C 4 XY 0.01123 0.02928 59 C 4 XZ 0.02512 0.02213 60 C 4 YZ 0.00000 0.07052 61 N 5 S 2.00374 1.88753 62 N 5 S 0.72498 0.51564 63 N 5 S 0.66479 0.31875 64 N 5 X 0.88857 0.83082 65 N 5 Y 0.77540 0.69104 66 N 5 Z 0.76790 0.67974 67 N 5 X 0.69065 0.63830 68 N 5 Y 0.37204 0.40666 69 N 5 Z 0.28653 0.42311 70 N 5 XX 0.01135 0.11184 71 N 5 YY 0.00580 0.16985 72 N 5 ZZ 0.01131 0.18275 73 N 5 XY 0.00258 0.02428 74 N 5 XZ 0.01289 0.00421 75 N 5 YZ 0.00000 0.02867 76 H 6 S 0.72873 0.56662 77 H 6 S 0.09727 0.18321 78 H 6 X 0.01475 0.04541 79 H 6 Y 0.00614 0.02249 80 H 6 Z 0.03764 0.06053 81 H 7 S 0.75726 0.59440 82 H 7 S 0.17587 0.24979 83 H 7 X 0.00723 0.02199 84 H 7 Y 0.02002 0.03787 85 H 7 Z 0.00623 0.01674 86 H 8 S 0.75726 0.59440 87 H 8 S 0.17587 0.24979 88 H 8 X 0.00723 0.02199 89 H 8 Y 0.02002 0.03787 90 H 8 Z 0.00623 0.01674 91 H 9 S 0.75883 0.59024 92 H 9 S 0.19669 0.25246 93 H 9 X 0.00704 0.02097 94 H 9 Y 0.01057 0.02391 95 H 9 Z 0.01568 0.03043 96 H 10 S 0.75883 0.59024 97 H 10 S 0.19669 0.25246 98 H 10 X 0.00704 0.02097 99 H 10 Y 0.01057 0.02391 100 H 10 Z 0.01568 0.03043 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7438173 2 -0.1490897 4.7438173 3 0.5981569 -0.0972797 4.7452976 4 -0.0972797 0.5981569 0.5456268 4.7452976 5 0.4401986 0.4401986 -0.0809183 -0.0809183 6.1471926 6 -0.0299791 -0.0299791 0.0065608 0.0065608 0.3997630 7 0.4254557 0.0039361 -0.0290022 0.0036135 -0.0265032 8 0.0039361 0.4254557 0.0036135 -0.0290022 -0.0265032 9 -0.0386422 0.0082137 0.4329436 -0.0367076 0.0030011 10 0.0082137 -0.0386422 -0.0367076 0.4329436 0.0030011 6 7 8 9 10 6 0.5402537 7 -0.0041544 0.5961101 8 -0.0041544 -0.0001669 0.5961101 9 -0.0001681 -0.0025861 -0.0001007 0.6274954 10 -0.0001681 -0.0001007 -0.0025861 -0.0046529 0.6274954 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.904787 0.095213 6.113767 -0.113767 2 C 5.904787 0.095213 6.113767 -0.113767 3 C 6.088291 -0.088291 6.151705 -0.151705 4 C 6.088291 -0.088291 6.151705 -0.151705 5 N 7.218512 -0.218512 6.913210 0.086790 6 H 0.884535 0.115465 0.878258 0.121742 7 H 0.966602 0.033398 0.920788 0.079212 8 H 0.966602 0.033398 0.920788 0.079212 9 H 0.988796 0.011204 0.918005 0.081995 10 H 0.988796 0.011204 0.918005 0.081995 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90 2 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90 3 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 4 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 5 N 3.39 3.78 0.04 0.00 0.00 0.00 0.00 7.22 6 H 0.83 0.06 0.00 0.00 0.00 0.00 0.00 0.88 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 ------------------------------- 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 2.243 0.074 1 3 1.376 1.601 1 5 1.369 1.194 1 7 1.075 0.988 2 4 1.376 1.601 2 5 1.369 1.194 2 8 1.075 0.988 3 4 1.424 1.346 3 9 1.075 0.994 4 10 1.075 0.994 5 6 1.002 0.973 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.854 3.854 0.000 2 C 3.854 3.854 0.000 3 C 3.975 3.975 0.000 4 C 3.975 3.975 -0.000 5 N 3.453 3.453 0.000 6 H 1.003 1.003 0.000 7 H 0.993 0.993 -0.000 8 H 0.993 0.993 0.000 9 H 0.994 0.994 0.000 10 H 0.994 0.994 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 1.979453 1.979453 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 89.94% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CCL TOTAL NUMBER OF MOS = 95 NUMBER OF OCCUPIED MOS = 18 NUMBER OF FROZEN CORE MOS = 5 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 = 5 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 95 TOTAL NUMBER OF MOLECULAR ORBITALS = 95 TOTAL NUMBER OF ATOMIC ORBITALS = 100 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 = -251.7078847894 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 40000000 # OF WORDS NEEDED = 45560202 PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: MINIMUM= 615202 WORDS FOR 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 45560202 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS ( 505000 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) THIS RUN USES= 22835202 WORDS, DISTRIBUTING 2 PASSES EACH CONTAINING 45 ORBITALS OVER 1 PROCESSORS. CHOOSING SEGMENTED PARTIAL TRANSFORMATION... PASS # 1 TOOK 1.83 SECONDS. PASS # 2 TOOK 2.29 SECONDS. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2188444 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 4.22 TOTAL CPU TIME = 7.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 94.78% 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 35639574 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 6421462 WORDS. 2188444 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 1222 [IJ|KL] TYPE, 24606 [AJ|KL] TYPE, 73045 [AB|IJ] TYPE, 132449 [IA|BJ] TYPE, 785369 [AB|CI] TYPE, 1171753 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 1.20 TOTAL CPU TIME = 8.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.9 SECONDS, CPU UTILIZATION IS 95.38% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 10606297 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.7029339971 CONV.: 1.0110E-02 ITER: 2 CCSD CORR. ENERGY: -0.7176173272 CONV.: -7.4329E-03 ITER: 3 CCSD CORR. ENERGY: -0.7195384520 CONV.: -1.9080E-03 ITER: 4 CCSD CORR. ENERGY: -0.7208874274 CONV.: -1.8032E-02 ITER: 5 CCSD CORR. ENERGY: -0.7209271575 CONV.: -1.7879E-02 ITER: 6 CCSD CORR. ENERGY: -0.7216944915 CONV.: -1.5051E-02 ITER: 7 CCSD CORR. ENERGY: -0.7241969860 CONV.: -5.5392E-03 ITER: 8 CCSD CORR. ENERGY: -0.7254775316 CONV.: 1.1333E-03 ITER: 9 CCSD CORR. ENERGY: -0.7256923779 CONV.: 1.3949E-04 ITER: 10 CCSD CORR. ENERGY: -0.7257118574 CONV.: 6.3622E-05 ITER: 11 CCSD CORR. ENERGY: -0.7257112340 CONV.: 1.4569E-05 ITER: 12 CCSD CORR. ENERGY: -0.7257132358 CONV.: -9.8644E-06 ITER: 13 CCSD CORR. ENERGY: -0.7257126469 CONV.: 1.8223E-06 ITER: 14 CCSD CORR. ENERGY: -0.7257127903 CONV.: 8.5978E-07 ITER: 15 CCSD CORR. ENERGY: -0.7257128023 CONV.: 4.0925E-07 ITER: 16 CCSD CORR. ENERGY: -0.7257128224 CONV.: 2.1014E-07 ITER: 17 CCSD CORR. ENERGY: -0.7257128301 CONV.: 9.0080E-08 ITER: 18 CCSD CORR. ENERGY: -0.7257128282 CONV.: 9.0080E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.6957219338 CCSD CORRELATION ENERGY: -0.7257128282 T1 DIAGNOSTIC = 0.01090265 NORM OF THE T1 VECTOR= 0.05559280 NORM OF THE T2 VECTOR= 0.47354495 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS -0.022870 FOR I= 18 -> A= 35 T1 AMPLITUDE IS 0.021078 FOR I= 17 -> A= 20 T1 AMPLITUDE IS 0.016864 FOR I= 14 -> A= 20 T1 AMPLITUDE IS -0.013161 FOR I= 17 -> A= 38 T1 AMPLITUDE IS 0.011881 FOR I= 18 -> A= 23 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.081399 FOR I,J= 18 18 -> A,B= 20 20 T2 AMPLITUDE IS -0.053856 FOR I,J= 17 17 -> A,B= 23 23 T2 AMPLITUDE IS -0.049800 FOR I,J= 18 18 -> A,B= 23 23 T2 AMPLITUDE IS -0.046925 FOR I,J= 17 17 -> A,B= 20 20 T2 AMPLITUDE IS 0.043218 FOR I,J= 17 18 -> A,B= 20 23 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 = 36.60 TOTAL CPU TIME = 45.1 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 45.7 SECONDS, CPU UTILIZATION IS 98.58% SUMMARY OF RESULTS REFERENCE ENERGY: -208.8286147000 MBPT(2) ENERGY: -209.5243366338 CORR.E= -0.6957219338 CCSD ENERGY: -209.5543275282 CORR.E= -0.7257128282 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 7394464 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 13329393 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 7563633 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 7732802 WORDS. MEMORY USAGE BY WDEX: 7394464 NEEDED, 39999910 AVAILABLE MEMORY USAGE BY INTQUAT2: 9398466 NEEDED, 39999910 AVAILABLE MEMORY USAGE BY BAR3: 2261259 NEEDED, 39999910 AVAILABLE MEMORY USAGE BY DENR3: 1507481 NEEDED, 39999910 AVAILABLE MEMORY USAGE BY DENCI3: 1501293 NEEDED, 39999910 AVAILABLE MEMORY USAGE BY EXTIB: 3007004 NEEDED, 39999910 AVAILABLE MEMORY USAGE BY LAMBDIIS: 14418471 NEEDED, 39999910 AVAILABLE SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS ITR CONVERG. 1 0.026037063 2 0.004897524 3 0.002122803 4 0.000641489 5 0.000276655 6 0.000134245 7 0.000049044 8 0.000013134 9 0.000005270 10 0.000002518 11 0.000000852 12 0.000000274 13 0.000000134 14 0.000000067 SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA2= -0.0512074235 FOR I,J -> A,B = 12 12 18 18 LA2= -0.0759942563 FOR I,J -> A,B = 13 13 15 15 MEMORY USAGE BY DAVPR: 10406397 NEEDED, 39999910 AVAILABLE MEMORY USAGE BY D.M. CALC.: 4563360 NEEDED, 39999910 AVAILABLE GROUND STATE CCSD PROPERTIES ---------------------------- X-COMPONENT Y-COMPONENT Z-COMPONENT ----------- ----------- ----------- --------------------------------------------------------------------- CCSD DIPOLE MOM. 0.000000000 0.000000000 0.800774632 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9812 1.9754 1.9737 1.9659 1.9654 1.9647 1.9585 1.9547 1.9569 1.9585 1.9544 1.9339 1.9220 0.0231 0.0688 0.0215 0.0207 0.0535 0.0180 0.0245 0.0280 0.0293 0.0088 0.0089 0.0095 0.0001 0.0091 0.0108 0.0083 0.0091 0.0076 0.0198 0.0038 0.0255 0.0008 0.0002 0.0002 0.0161 0.0006 0.0001 0.0116 0.0005 0.0079 0.0028 0.0033 0.0072 0.0047 0.0045 0.0077 0.0048 0.0034 0.0057 0.0035 0.0026 0.0001 0.0002 0.0038 0.0015 0.0014 0.0005 0.0013 0.0010 0.0019 0.0017 0.0011 0.0002 0.0009 0.0009 0.0015 0.0022 0.0007 0.0001 0.0017 0.0010 0.0006 0.0007 0.0005 0.0002 0.0011 0.0014 0.0001 0.0010 0.0006 0.0003 0.0004 0.0004 0.0020 0.0036 0.0003 0.0003 THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS THERE ARE 25.47 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) THERE ARE 0.53 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES. RIGHT EOM-CC NATURAL ORBITALS ----------------------------- NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT, BUT ARE NOT PRINTED OUT. 1 2 3 4 5 2.0000 2.0000 2.0000 2.0000 2.0000 A A A A A 1 C 1 S 0.000095 0.708493 0.708364 -0.010991 0.010976 2 C 1 S 0.000076 0.003052 0.002868 -0.000327 0.000260 3 C 1 S 0.003051 -0.005289 -0.000904 0.003020 -0.002439 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y -0.000103 -0.000363 -0.000509 -0.000058 -0.000063 6 C 1 Z 0.000122 0.000568 0.000693 0.000133 0.000011 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y -0.002152 0.000598 -0.002632 -0.001367 0.000977 9 C 1 Z 0.000065 0.002278 -0.000605 -0.001316 0.000611 10 C 1 XX 0.000054 -0.000498 -0.000747 0.000167 -0.000290 11 C 1 YY -0.000095 0.000417 0.000811 -0.000083 0.000280 12 C 1 ZZ 0.000041 0.000081 -0.000064 -0.000083 0.000010 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000247 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END OF RIGHT EOM NATURAL ORBITALS ... ..... DONE WITH EOM-CCSD ..... STEP CPU TIME = 27.05 TOTAL CPU TIME = 72.1 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 73.1 SECONDS, CPU UTILIZATION IS 98.69% 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= 14501564 MEMORY REQUIRED FOR XINTRIPL= 14333396 MEMORY REQUIRED FOR XINTRIH= 8904973 MEMORY REQUIRED FOR DEN12CR= 2006004 MTRIP= 1 MEMORY REQUIRED FOR XT3WT2NNN= 24890370 MTRIP= 1 LAMBDA CORRECTION FOR ROOT NO. 0 THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE GROUND STATE CCSD TOTAL ENERGY= -209.5543275282 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 -0.025353, TOTAL E= -209.5796802181 GROUND STATE CR-CC(2,3),B CORRECTION -0.024037, TOTAL E= -209.5783649674 GROUND STATE CR-CC(2,3),C CORRECTION -0.029237, TOTAL E= -209.5835642699 GROUND STATE CR-CC(2,3),D CORRECTION -0.029211, TOTAL E= -209.5835387709 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 -0.018216, TOTAL E= -209.5725432829 GROUND STATE CR-CCSD(T)IB CORRECTION -0.017231, TOTAL E= -209.5715586708 GROUND STATE CR-CCSD(T)IC CORRECTION -0.021119, TOTAL E= -209.5754466622 GROUND STATE CR-CCSD(T)ID CORRECTION -0.021100, TOTAL E= -209.5754274767 GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019002, TOTAL E= -209.5733299784 GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018017, TOTAL E= -209.5723442237 GROUND STATE CR-CCSD(T)IIC CORRECTION -0.021909, TOTAL E= -209.5762367233 GROUND STATE CR-CCSD(T)IID CORRECTION -0.021890, TOTAL E= -209.5762175154 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: -209.5543275282 CORR.E= -0.7257128282 CR-CC(2,3),A OR CCSD(2)_T ENERGY: -209.5796802181 CORR.E= -0.7510655180 CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -209.5835387709 CORR.E= -0.7549240708 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 71.7 .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... STEP CPU TIME = 71.67 TOTAL CPU TIME = 143.8 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.9 SECONDS, CPU UTILIZATION IS 99.25% -------------------------------------- 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 2.00393 1.86972 2 C 1 S 0.66845 0.48227 3 C 1 S 0.38235 0.26969 4 C 1 X 0.63162 0.57932 5 C 1 Y 0.68097 0.59773 6 C 1 Z 0.72270 0.64007 7 C 1 X 0.44530 0.46657 8 C 1 Y 0.10840 0.30417 9 C 1 Z 0.18538 0.29032 10 C 1 XX 0.02280 0.08927 11 C 1 YY 0.01573 0.19008 12 C 1 ZZ 0.01510 0.18249 13 C 1 XY 0.02392 0.02687 14 C 1 XZ 0.04238 0.05211 15 C 1 YZ 0.00000 0.09089 16 C 2 S 2.00393 1.86972 17 C 2 S 0.66845 0.48227 18 C 2 S 0.38235 0.26969 19 C 2 X 0.63162 0.57932 20 C 2 Y 0.68097 0.59773 21 C 2 Z 0.72270 0.64007 22 C 2 X 0.44530 0.46657 23 C 2 Y 0.10840 0.30417 24 C 2 Z 0.18538 0.29032 25 C 2 XX 0.02280 0.08927 26 C 2 YY 0.01573 0.19008 27 C 2 ZZ 0.01510 0.18249 28 C 2 XY 0.02392 0.02687 29 C 2 XZ 0.04238 0.05211 30 C 2 YZ 0.00000 0.09089 31 C 3 S 2.00437 1.86883 32 C 3 S 0.66094 0.47850 33 C 3 S 0.44866 0.27139 34 C 3 X 0.60964 0.55108 35 C 3 Y 0.71618 0.63144 36 C 3 Z 0.72490 0.63667 37 C 3 X 0.45238 0.47098 38 C 3 Y 0.19547 0.31851 39 C 3 Z 0.16235 0.32681 40 C 3 XX 0.02055 0.08995 41 C 3 YY 0.01292 0.17821 42 C 3 ZZ 0.01641 0.19023 43 C 3 XY 0.01438 0.03284 44 C 3 XZ 0.02829 0.02621 45 C 3 YZ 0.00000 0.07436 46 C 4 S 2.00437 1.86883 47 C 4 S 0.66094 0.47850 48 C 4 S 0.44866 0.27139 49 C 4 X 0.60964 0.55108 50 C 4 Y 0.71618 0.63144 51 C 4 Z 0.72490 0.63667 52 C 4 X 0.45238 0.47098 53 C 4 Y 0.19547 0.31851 54 C 4 Z 0.16235 0.32681 55 C 4 XX 0.02055 0.08995 56 C 4 YY 0.01292 0.17821 57 C 4 ZZ 0.01641 0.19023 58 C 4 XY 0.01438 0.03284 59 C 4 XZ 0.02829 0.02621 60 C 4 YZ 0.00000 0.07436 61 N 5 S 2.00375 1.88773 62 N 5 S 0.74045 0.52268 63 N 5 S 0.62246 0.31365 64 N 5 X 0.88050 0.82087 65 N 5 Y 0.77920 0.69157 66 N 5 Z 0.77380 0.68098 67 N 5 X 0.64384 0.60597 68 N 5 Y 0.34608 0.39773 69 N 5 Z 0.25879 0.41289 70 N 5 XX 0.01592 0.11509 71 N 5 YY 0.01007 0.16929 72 N 5 ZZ 0.01567 0.18378 73 N 5 XY 0.00730 0.02872 74 N 5 XZ 0.01552 0.00905 75 N 5 YZ 0.00000 0.03290 76 H 6 S 0.72911 0.56372 77 H 6 S 0.10922 0.18766 78 H 6 X 0.01593 0.04473 79 H 6 Y 0.00818 0.02450 80 H 6 Z 0.03390 0.06061 81 H 7 S 0.74928 0.58668 82 H 7 S 0.19491 0.25425 83 H 7 X 0.00905 0.02455 84 H 7 Y 0.01845 0.03983 85 H 7 Z 0.00740 0.01955 86 H 8 S 0.74928 0.58668 87 H 8 S 0.19491 0.25425 88 H 8 X 0.00905 0.02455 89 H 8 Y 0.01845 0.03983 90 H 8 Z 0.00740 0.01955 91 H 9 S 0.75039 0.58209 92 H 9 S 0.21430 0.25585 93 H 9 X 0.00874 0.02296 94 H 9 Y 0.01099 0.02657 95 H 9 Z 0.01518 0.03303 96 H 10 S 0.75039 0.58209 97 H 10 S 0.21430 0.25585 98 H 10 X 0.00874 0.02296 99 H 10 Y 0.01099 0.02657 100 H 10 Z 0.01518 0.03303 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.9589978 2 -0.1542055 4.9589978 3 0.4716294 -0.0599811 4.9338830 4 -0.0599811 0.4716294 0.4505669 4.9338830 5 0.4067195 0.4067195 -0.0665968 -0.0665968 6.1123254 6 -0.0322003 -0.0322003 0.0075170 0.0075170 0.3706526 7 0.3892980 0.0047065 -0.0330762 0.0046196 -0.0284420 8 0.0047065 0.3892980 0.0046196 -0.0330762 -0.0284420 9 -0.0458089 0.0098628 0.4000496 -0.0411619 0.0034960 10 0.0098628 -0.0458089 -0.0411619 0.4000496 0.0034960 6 7 8 9 10 6 0.5850489 7 -0.0047823 0.6504964 8 -0.0047823 -0.0002324 0.6504964 9 -0.0002122 -0.0033487 -0.0001487 0.6826475 10 -0.0002122 -0.0001487 -0.0033487 -0.0057724 0.6826475 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.949018 0.050982 6.131563 -0.131563 2 C 5.949018 0.050982 6.131563 -0.131563 3 C 6.067450 -0.067450 6.146012 -0.146012 4 C 6.067450 -0.067450 6.146012 -0.146012 5 N 7.113332 -0.113332 6.872910 0.127090 6 H 0.896346 0.103654 0.881220 0.118780 7 H 0.979090 0.020910 0.924847 0.075153 8 H 0.979090 0.020910 0.924847 0.075153 9 H 0.999603 0.000397 0.920513 0.079487 10 H 0.999603 0.000397 0.920513 0.079487 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.05 2.77 0.12 0.00 0.00 0.00 0.00 5.95 2 C 3.05 2.77 0.12 0.00 0.00 0.00 0.00 5.95 3 C 3.11 2.86 0.09 0.00 0.00 0.00 0.00 6.07 4 C 3.11 2.86 0.09 0.00 0.00 0.00 0.00 6.07 5 N 3.37 3.68 0.06 0.00 0.00 0.00 0.00 7.11 6 H 0.84 0.06 0.00 0.00 0.00 0.00 0.00 0.90 7 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98 8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98 9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 1.00 10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 1.00 ------------------------------- 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 2.243 0.061 1 3 1.376 1.457 1 5 1.369 1.154 1 7 1.075 0.933 2 4 1.376 1.457 2 5 1.369 1.154 2 8 1.075 0.933 3 4 1.424 1.283 3 9 1.075 0.938 4 10 1.075 0.938 5 6 1.002 0.924 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.968 3.613 0.355 2 C 3.968 3.613 0.355 3 C 4.082 3.728 0.354 4 C 4.082 3.728 0.354 5 N 3.693 3.330 0.363 6 H 1.015 0.956 0.059 7 H 1.004 0.940 0.064 8 H 1.004 0.940 0.064 9 H 1.004 0.939 0.065 10 H 1.004 0.939 0.065 --------------------- 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 2.035382 2.035382 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 143.8 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.9 SECONDS, CPU UTILIZATION IS 99.24% 35639664 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:40:58 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 135.858 + 7.945 = 143.803 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-7.local were: -rw-rw-r-- 1 scemama scemama 548320 Jul 26 16:40 /state/partition1/1174840/pyrrole.dat -rw-rw-r-- 1 scemama scemama 1038 Jul 26 16:38 /state/partition1/1174840/pyrrole.F05 -rw-rw-r-- 1 scemama scemama 77406880 Jul 26 16:38 /state/partition1/1174840/pyrrole.F08 -rw-rw-r-- 1 scemama scemama 26315104 Jul 26 16:38 /state/partition1/1174840/pyrrole.F09 -rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:40 /state/partition1/1174840/pyrrole.F10 -rw-rw-r-- 1 scemama scemama 4533760 Jul 26 16:39 /state/partition1/1174840/pyrrole.F70 -rw-rw-r-- 1 scemama scemama 80240160 Jul 26 16:39 /state/partition1/1174840/pyrrole.F71 -rw-rw-r-- 1 scemama scemama 810802608 Jul 26 16:38 /state/partition1/1174840/pyrrole.F72 -rw-rw-r-- 1 scemama scemama 56056 Jul 26 16:39 /state/partition1/1174840/pyrrole.F73 -rw-rw-r-- 1 scemama scemama 112224112 Jul 26 16:39 /state/partition1/1174840/pyrrole.F74 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174840/pyrrole.F75 -rw-rw-r-- 1 scemama scemama 6766760 Jul 26 16:39 /state/partition1/1174840/pyrrole.F76 -rw-rw-r-- 1 scemama scemama 237397160 Jul 26 16:39 /state/partition1/1174840/pyrrole.F77 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F80 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F81 -rw-rw-r-- 1 scemama scemama 8016008 Jul 26 16:39 /state/partition1/1174840/pyrrole.F82 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F83 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F84 -rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:39 /state/partition1/1174840/pyrrole.F85 -rw-rw-r-- 1 scemama scemama 281224328 Jul 26 16:39 /state/partition1/1174840/pyrrole.F86 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F87 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F88 -rw-rw-r-- 1 scemama scemama 8024016 Jul 26 16:39 /state/partition1/1174840/pyrrole.F89 -rw-rw-r-- 1 scemama scemama 758912 Jul 26 16:39 /state/partition1/1174840/pyrrole.F90 -rw-rw-r-- 1 scemama scemama 2466464 Jul 26 16:39 /state/partition1/1174840/pyrrole.F91 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F92 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F93 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F94 -rw-rw-r-- 1 scemama scemama 40040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F95 -rw-rw-r-- 1 scemama scemama 40080040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F96 -rw-rw-r-- 1 scemama scemama 16048032 Jul 26 16:39 /state/partition1/1174840/pyrrole.F97 -rw-rw-r-- 1 scemama scemama 40040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F98 -rw-rw-r-- 1 scemama scemama 40080040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F99