----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-4.local under operating system Linux at Mon Jul 26 16:27:24 CEST 2021 SLURM has assigned the following compute nodes to this run: compute-1-4 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/partition1/1174831 GAMESS supplementary output files will be written to /state/partition1/1174831 Copying input file triazine.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 triazine ****************************************************** * 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 16:27:24 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) INPUT CARD> MAXIT=100 INPUT CARD> ISPHER=1 INPUT CARD> MULT=1 INPUT CARD> ICHARG=0 INPUT CARD> MPLEVL=0 INPUT CARD> MAXIT=200 INPUT CARD> $END INPUT CARD> INPUT CARD> $SYSTEM INPUT CARD> MEMORY=40000000 INPUT CARD> PARALL=.FALSE. INPUT CARD> $END INPUT CARD> INPUT CARD> $GUESS INPUT CARD> GUESS=HUCKEL INPUT CARD> $END INPUT CARD> INPUT CARD> $SCF INPUT CARD> SOSCF=.T. INPUT CARD> DIIS=.F. INPUT CARD> NOCONV=.F. INPUT CARD> SHIFT=.T. INPUT CARD> DAMP=.T. INPUT CARD> RSTRCT=.F. INPUT CARD> $END INPUT CARD> INPUT CARD> $BASIS INPUT CARD> GBASIS=CCD INPUT CARD> $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>title INPUT CARD>C1 0 INPUT CARD>C 6.0 0.00000000 -1.11875858 -0.64591557 INPUT CARD>C 6.0 0.00000000 0.00000000 1.29183114 INPUT CARD>C 6.0 0.00000000 1.11875858 -0.64591557 INPUT CARD>N 7.0 0.00000000 -1.18866290 0.68627484 INPUT CARD>N 7.0 0.00000000 1.18866290 0.68627484 INPUT CARD>N 7.0 0.00000000 0.00000000 -1.37254969 INPUT CARD>H 1.0 0.00000000 2.05477770 -1.18632646 INPUT CARD>H 1.0 0.00000000 -2.05477770 -1.18632646 INPUT CARD>H 1.0 0.00000000 0.00000000 2.37265291 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 -2.1141471626 -1.2206034385 C 6.0 0.0000000000 0.0000000000 2.4412068770 C 6.0 0.0000000000 2.1141471626 -1.2206034385 N 7.0 0.0000000000 -2.2462471728 1.2968713999 N 7.0 0.0000000000 2.2462471728 1.2968713999 N 7.0 0.0000000000 0.0000000000 -2.5937428186 H 1.0 0.0000000000 3.8829668187 -2.2418319414 H 1.0 0.0000000000 -3.8829668187 -2.2418319414 H 1.0 0.0000000000 0.0000000000 4.4836638639 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 N 5 N 1 C 0.0000000 2.2375172 * 2.2375172 * 1.3340232 * 2.6643808 * 2 C 2.2375172 * 0.0000000 2.2375172 * 1.3340232 * 1.3340232 * 3 C 2.2375172 * 2.2375172 * 0.0000000 2.6643808 * 1.3340232 * 4 N 1.3340232 * 1.3340232 * 2.6643808 * 0.0000000 2.3773258 * 5 N 2.6643808 * 1.3340232 * 1.3340232 * 2.3773258 * 0.0000000 6 N 1.3340232 * 2.6643808 * 1.3340232 * 2.3773258 * 2.3773258 * 7 H 3.2192199 3.2192199 1.0808218 * 3.7452026 2.0631991 * 8 H 1.0808218 * 3.2192199 3.2192199 2.0631991 * 3.7452026 9 H 3.2192198 1.0808218 * 3.2192198 2.0631991 * 2.0631991 * 6 N 7 H 8 H 9 H 1 C 1.3340232 * 3.2192199 1.0808218 * 3.2192198 2 C 2.6643808 * 3.2192199 3.2192199 1.0808218 * 3 C 1.3340232 * 1.0808218 * 3.2192199 3.2192198 4 N 2.3773258 * 3.7452026 2.0631991 * 2.0631991 * 5 N 2.3773258 * 2.0631991 * 3.7452026 2.0631991 * 6 N 0.0000000 2.0631991 * 2.0631991 * 3.7452026 7 H 2.0631991 * 0.0000000 4.1095554 4.1095554 8 H 2.0631991 * 4.1095554 0.0000000 4.1095554 9 H 3.7452026 4.1095554 4.1095554 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 N 19 S 67 9046.0000000 0.000699617413 19 S 68 1357.0000000 0.005386054630 19 S 69 309.3000000 0.027391021189 19 S 70 87.7300000 0.103150591982 19 S 71 28.5600000 0.278570663317 19 S 72 10.2100000 0.448294849454 19 S 73 3.8380000 0.278085928395 19 S 74 0.7466000 0.015431561233 20 S 75 9046.0000000 -0.000304990096 20 S 76 1357.0000000 -0.002408026379 20 S 77 309.3000000 -0.011944448725 20 S 78 87.7300000 -0.048925992909 20 S 79 28.5600000 -0.134472724725 20 S 80 10.2100000 -0.315112577700 20 S 81 3.8380000 -0.242857832550 20 S 82 0.7466000 1.094382206854 21 S 83 0.2248000 1.000000000000 22 P 84 13.5500000 0.058905676772 22 P 85 2.9170000 0.320461106714 22 P 86 0.7973000 0.753042061792 23 P 87 0.2185000 1.000000000000 24 D 88 0.8170000 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 TOTAL NUMBER OF BASIS SET SHELLS = 45 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 105 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 = 9 THE NUCLEAR REPULSION ENERGY IS 212.1077418743 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 105 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 99 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 99 ..... 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= 0.1 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 91317 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 105 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 99 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 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: 5565 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 = 2363 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3800 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5537 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11902 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6297 II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7023 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14801 II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8475 II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3052 II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3725 II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12076 II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10828 II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7596 II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6707 II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7976 II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 845 II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12089 II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 6741 II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 7438 II,JST,KST,LST = 27 1 1 1 NREC = 65 INTLOC =13136 II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC = 7637 II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC = 8039 II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC = 8682 II,JST,KST,LST = 31 1 1 1 NREC = 138 INTLOC =14216 II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC = 9439 II,JST,KST,LST = 33 1 1 1 NREC = 154 INTLOC =14908 II,JST,KST,LST = 34 1 1 1 NREC = 163 INTLOC =11788 II,JST,KST,LST = 35 1 1 1 NREC = 189 INTLOC =13581 II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC = 3484 II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC = 1417 II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC = 5834 II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC =11984 II,JST,KST,LST = 40 1 1 1 NREC = 352 INTLOC =14467 II,JST,KST,LST = 41 1 1 1 NREC = 368 INTLOC = 1495 II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC =13969 II,JST,KST,LST = 43 1 1 1 NREC = 427 INTLOC = 5333 II,JST,KST,LST = 44 1 1 1 NREC = 444 INTLOC = 4499 II,JST,KST,LST = 45 1 1 1 NREC = 463 INTLOC = 7669 SCHWARZ INEQUALITY TEST SKIPPED 15863 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7620370 509 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 2.09 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 98.15% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 212.1077418743 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 1638 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 115197 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -277.7930925018 -277.7930925018 0.205854504 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -278.6324395680 -0.8393470662 0.114139289 0.061452321 0.000000000 0.000000000 3 2 0 -278.7003209169 -0.0678813489 0.037881759 0.038866182 0.000000000 0.000000000 4 3 0 -278.7167314757 -0.0164105588 0.006741733 0.004780280 0.000000000 0.000000000 5 4 0 -278.7172209291 -0.0004894533 0.003938812 0.001180722 0.000000000 0.000000000 6 5 0 -278.7172981232 -0.0000771941 0.001866807 0.000754071 0.000000000 0.000000000 7 6 0 -278.7173154295 -0.0000173063 0.001005957 0.000253234 0.000000000 0.000000000 8 7 0 -278.7173191505 -0.0000037210 0.000235385 0.000091576 0.000000000 0.000000000 9 8 0 -278.7173193872 -0.0000002367 0.000082106 0.000026301 0.000000000 0.000000000 10 9 0 -278.7173194029 -0.0000000157 0.000010899 0.000003656 0.000000000 0.000000000 11 10 0 -278.7173194035 -0.0000000006 0.000001617 0.000000857 0.000000000 0.000000000 12 11 0 -278.7173194035 -0.0000000000 0.000000315 0.000000180 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= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -278.7173194035 AFTER 12 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5879 -15.5879 -15.5879 -11.3435 -11.3435 A A A A A 1 C 1 S 0.000032 0.000031 0.000257 -0.380636 0.723740 2 C 1 S -0.000034 -0.000033 0.000274 -0.001333 0.002534 3 C 1 S 0.001269 0.001230 0.002950 0.001596 -0.003032 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y -0.000019 -0.000034 -0.000019 -0.000175 0.000200 6 C 1 Z -0.000029 -0.000001 -0.000011 0.000026 0.000182 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000459 0.001540 0.001220 0.000220 -0.000246 9 C 1 Z 0.001529 -0.000415 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0.040623 -0.047143 0.095626 0.007426 67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 N 5 Y 0.585622 -0.183047 -0.830497 -0.163032 0.725553 69 N 5 Z -0.183584 0.797107 -0.479488 -0.725118 -0.676155 70 N 5 XX 0.343831 0.198689 -0.564902 -0.230391 0.132756 71 N 5 YY -0.364043 0.354467 0.215112 -0.119798 -0.657316 72 N 5 ZZ 0.020212 -0.553156 0.349790 0.350189 0.524561 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 0.268255 -0.221541 -0.134678 0.367903 0.272238 76 N 6 S 0.000123 -0.317155 -0.347539 0.000252 -0.297409 77 N 6 S 0.000235 -0.603908 -0.624763 0.000510 -0.600528 78 N 6 S -0.000800 2.058040 2.691356 -0.000836 0.985109 79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 6 Y 0.037314 0.000015 -0.000000 -0.062558 -0.000053 81 N 6 Z -0.000020 0.050540 0.094286 0.000134 -0.158294 82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 83 N 6 Y 0.902992 0.000351 0.000000 1.094517 0.000929 84 N 6 Z -0.000187 0.479737 0.958975 -0.000493 0.581395 85 N 6 XX 0.000154 -0.397111 -0.564902 0.000226 -0.265902 86 N 6 YY -0.000124 0.319973 0.417129 0.000042 -0.049899 87 N 6 ZZ -0.000030 0.077137 0.147774 -0.000268 0.315801 88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000 89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 90 N 6 YZ 0.652070 0.000254 0.000000 0.839123 0.000712 91 H 7 S -0.784534 0.452544 0.708539 0.830712 0.480552 92 H 7 S -0.261436 0.150805 0.279632 0.162425 0.093960 93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 94 H 7 Y 0.621802 -0.429920 -0.540417 -0.485372 -0.358173 95 H 7 Z -0.430210 0.124760 0.312010 0.357699 0.072873 96 H 8 S 0.784182 0.453154 0.708539 -0.831526 0.479142 97 H 8 S 0.261319 0.151008 0.279632 -0.162585 0.093684 98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 99 H 8 Y 0.621468 0.430404 0.540417 -0.485980 0.357348 100 H 8 Z 0.430113 0.125094 0.312010 -0.357822 0.072266 101 H 9 S 0.000352 -0.905698 0.708539 0.000814 -0.959694 102 H 9 S 0.000117 -0.301813 0.279632 0.000159 -0.187645 103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 104 H 9 Y -0.123427 -0.000048 -0.000000 0.133983 0.000114 105 H 9 Z -0.000338 0.869989 -0.624020 -0.000587 0.692229 96 97 98 99 3.2562 3.2745 3.2745 3.5794 A A A A 1 C 1 S 0.000000 -0.025261 0.044003 -0.064325 2 C 1 S 0.000000 -0.081360 0.141723 -0.072196 3 C 1 S 0.000000 -0.304113 0.529739 -0.056748 4 C 1 X 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.327217 -0.329807 0.283951 0.165920 6 C 1 Z -0.566756 0.099304 0.330261 0.095794 7 C 1 X 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.304814 -0.448358 0.323104 0.044254 9 C 1 Z -0.527953 0.197734 0.448666 0.025550 10 C 1 XX -0.000000 0.042949 -0.074813 -0.154074 11 C 1 YY 0.553805 0.611771 -0.026455 -0.376097 12 C 1 ZZ -0.553805 -0.654720 0.101268 0.530170 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 -0.369204 0.069944 -0.814636 -0.906267 16 C 2 S -0.000000 0.050739 -0.000125 -0.064325 17 C 2 S -0.000000 0.163416 -0.000401 -0.072196 18 C 2 S -0.000000 0.610824 -0.001500 -0.056748 19 C 2 X 0.000000 0.000000 0.000000 0.000000 20 C 2 Y -0.654434 -0.000711 -0.289307 0.000000 21 C 2 Z 0.000000 -0.473955 0.001164 -0.191588 22 C 2 X 0.000000 0.000000 0.000000 0.000000 23 C 2 Y -0.609628 -0.001120 -0.455946 0.000000 24 C 2 Z 0.000000 -0.581317 0.001428 -0.051101 25 C 2 XX 0.000000 -0.086265 0.000212 -0.154073 26 C 2 YY 0.000000 0.784447 -0.001927 0.983304 27 C 2 ZZ -0.000000 -0.698182 0.001715 -0.829230 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 0.738407 -0.001694 -0.689849 0.000000 31 C 3 S -0.000000 -0.025477 -0.043879 -0.064325 32 C 3 S -0.000000 -0.082056 -0.141322 -0.072196 33 C 3 S -0.000000 -0.306711 -0.528239 -0.056748 34 C 3 X 0.000000 0.000000 0.000000 0.000000 35 C 3 Y 0.327217 0.331198 0.282327 -0.165920 36 C 3 Z 0.566756 0.097680 -0.330744 0.095794 37 C 3 X 0.000000 0.000000 0.000000 0.000000 38 C 3 Y 0.304814 0.449939 0.320898 -0.044254 39 C 3 Z 0.527953 0.195527 -0.449631 0.025550 40 C 3 XX 0.000000 0.043316 0.074602 -0.154074 41 C 3 YY -0.553805 0.611894 0.023449 -0.376097 42 C 3 ZZ 0.553805 -0.655209 -0.098051 0.530170 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 -0.369204 -0.073944 -0.814283 0.906267 46 N 4 S 0.000000 0.155592 0.267971 -0.223492 47 N 4 S 0.000000 0.301377 0.519052 -0.495919 48 N 4 S -0.000001 -0.820533 -1.413178 -0.057721 49 N 4 X 0.000000 0.000000 0.000000 0.000000 50 N 4 Y -0.137213 -0.125266 0.238169 -0.112095 51 N 4 Z -0.237660 -0.382870 0.126791 0.064718 52 N 4 X 0.000000 0.000000 0.000000 0.000000 53 N 4 Y -0.411998 -0.168590 -0.049602 0.264093 54 N 4 Z -0.713602 -0.144100 0.168823 -0.152474 55 N 4 XX 0.000000 0.136267 0.234689 0.087546 56 N 4 YY -0.628243 -0.099491 0.331673 0.332478 57 N 4 ZZ 0.628243 -0.036777 -0.566362 -0.420024 58 N 4 XY 0.000000 0.000000 0.000000 0.000000 59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 60 N 4 YZ -0.418829 -0.519766 -0.559828 -0.752502 61 N 5 S -0.000000 0.154274 -0.268732 -0.223492 62 N 5 S -0.000000 0.298824 -0.520526 -0.495919 63 N 5 S 0.000001 -0.813581 1.417191 -0.057721 64 N 5 X 0.000000 0.000000 0.000000 0.000000 65 N 5 Y -0.137213 0.126434 0.237551 0.112095 66 N 5 Z 0.237660 -0.383488 -0.124909 0.064718 67 N 5 X 0.000000 0.000000 0.000000 0.000000 68 N 5 Y -0.411998 0.168345 -0.050429 -0.264093 69 N 5 Z 0.713602 -0.144928 -0.168113 -0.152474 70 N 5 XX -0.000000 0.135113 -0.235356 0.087546 71 N 5 YY 0.628243 -0.101119 -0.331180 0.332478 72 N 5 ZZ -0.628243 -0.033994 0.566535 -0.420024 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 -0.418829 0.517010 -0.562375 0.752502 76 N 6 S 0.000000 -0.309866 0.000761 -0.223492 77 N 6 S 0.000000 -0.600201 0.001474 -0.495919 78 N 6 S -0.000000 1.634114 -0.004013 -0.057721 79 N 6 X 0.000000 0.000000 0.000000 0.000000 80 N 6 Y 0.274426 0.001120 0.455839 -0.000000 81 N 6 Z 0.000000 -0.165200 0.000406 -0.129436 82 N 6 X 0.000000 0.000000 0.000000 0.000000 83 N 6 Y 0.823996 0.000594 0.241778 0.000000 84 N 6 Z -0.000000 0.147280 -0.000362 0.304948 85 N 6 XX 0.000000 -0.271380 0.000667 0.087546 86 N 6 YY 0.000000 0.880813 -0.002163 -0.796275 87 N 6 ZZ -0.000000 -0.609432 0.001497 0.708729 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 0.837657 0.000827 0.336772 0.000000 91 H 7 S -0.000000 -0.298873 -0.514739 0.538754 92 H 7 S -0.000000 -0.115099 -0.198232 0.042247 93 H 7 X 0.000000 0.000000 0.000000 0.000000 94 H 7 Y 0.133805 -0.038181 0.410142 -0.277471 95 H 7 Z 0.231757 -0.455200 0.040306 0.160198 96 H 8 S 0.000000 -0.296341 0.516201 0.538754 97 H 8 S 0.000000 -0.114124 0.198795 0.042247 98 H 8 X 0.000000 0.000000 0.000000 0.000000 99 H 8 Y 0.133805 0.040195 0.409949 0.277471 100 H 8 Z -0.231757 -0.455393 -0.038070 0.160198 101 H 9 S 0.000000 0.595213 -0.001462 0.538754 102 H 9 S 0.000000 0.229223 -0.000563 0.042247 103 H 9 X 0.000000 0.000000 0.000000 0.000000 104 H 9 Y -0.267610 0.001174 0.477922 -0.000000 105 H 9 Z -0.000000 -0.387420 0.000952 -0.320396 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.38 TOTAL CPU TIME = 3.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 93.58% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00361 1.87152 2 C 1 S 0.69514 0.49826 3 C 1 S 0.34065 0.26658 4 C 1 X 0.44085 0.39679 5 C 1 Y 0.74635 0.65979 6 C 1 Z 0.73217 0.64925 7 C 1 X 0.32439 0.36649 8 C 1 Y 0.15508 0.31110 9 C 1 Z 0.10711 0.28568 10 C 1 XX 0.04095 0.08189 11 C 1 YY 0.01387 0.19893 12 C 1 ZZ 0.01451 0.20928 13 C 1 XY 0.02414 0.02612 14 C 1 XZ 0.05895 0.04951 15 C 1 YZ 0.00000 0.13103 16 C 2 S 2.00361 1.87132 17 C 2 S 0.69514 0.49821 18 C 2 S 0.34065 0.26646 19 C 2 X 0.44085 0.39679 20 C 2 Y 0.72508 0.64142 21 C 2 Z 0.75344 0.66714 22 C 2 X 0.32439 0.36649 23 C 2 Y 0.08312 0.27390 24 C 2 Z 0.17907 0.32311 25 C 2 XX 0.04375 0.08198 26 C 2 YY 0.02666 0.22990 27 C 2 ZZ 0.02895 0.21180 28 C 2 XY 0.00970 0.06121 29 C 2 XZ 0.04336 0.01442 30 C 2 YZ 0.00000 0.08759 31 C 3 S 2.00361 1.87152 32 C 3 S 0.69514 0.49826 33 C 3 S 0.34065 0.26658 34 C 3 X 0.44085 0.39679 35 C 3 Y 0.74635 0.65979 36 C 3 Z 0.73217 0.64925 37 C 3 X 0.32439 0.36649 38 C 3 Y 0.15508 0.31110 39 C 3 Z 0.10711 0.28568 40 C 3 XX 0.04095 0.08189 41 C 3 YY 0.01387 0.19893 42 C 3 ZZ 0.01451 0.20928 43 C 3 XY 0.02414 0.02612 44 C 3 XZ 0.05895 0.04951 45 C 3 YZ 0.00000 0.13103 46 N 4 S 2.00368 1.89472 47 N 4 S 0.77197 0.56626 48 N 4 S 0.78299 0.39474 49 N 4 X 0.63272 0.57964 50 N 4 Y 0.88939 0.82637 51 N 4 Z 0.78687 0.72280 52 N 4 X 0.54747 0.55166 53 N 4 Y 0.53829 0.55119 54 N 4 Z 0.36966 0.44131 55 N 4 XX 0.01491 0.14690 56 N 4 YY 0.00809 0.17837 57 N 4 ZZ 0.00682 0.19433 58 N 4 XY 0.00536 0.00819 59 N 4 XZ 0.01034 0.00989 60 N 4 YZ 0.00000 0.02484 61 N 5 S 2.00368 1.89472 62 N 5 S 0.77197 0.56626 63 N 5 S 0.78299 0.39474 64 N 5 X 0.63272 0.57964 65 N 5 Y 0.88939 0.82637 66 N 5 Z 0.78687 0.72280 67 N 5 X 0.54747 0.55166 68 N 5 Y 0.53829 0.55119 69 N 5 Z 0.36966 0.44131 70 N 5 XX 0.01491 0.14690 71 N 5 YY 0.00809 0.17837 72 N 5 ZZ 0.00682 0.19433 73 N 5 XY 0.00536 0.00819 74 N 5 XZ 0.01034 0.00989 75 N 5 YZ 0.00000 0.02484 76 N 6 S 2.00368 1.89352 77 N 6 S 0.77197 0.56346 78 N 6 S 0.78299 0.39327 79 N 6 X 0.63272 0.57964 80 N 6 Y 0.73561 0.65941 81 N 6 Z 0.94065 0.89142 82 N 6 X 0.54747 0.55166 83 N 6 Y 0.28535 0.38338 84 N 6 Z 0.62260 0.61455 85 N 6 XX 0.00566 0.14562 86 N 6 YY 0.00648 0.19130 87 N 6 ZZ 0.00463 0.16429 88 N 6 XY 0.00755 0.01073 89 N 6 XZ 0.02120 0.00734 90 N 6 YZ 0.00000 0.03985 91 H 7 S 0.76473 0.60826 92 H 7 S 0.13859 0.23244 93 H 7 X 0.00373 0.01172 94 H 7 Y 0.01878 0.03717 95 H 7 Z 0.00780 0.01849 96 H 8 S 0.76473 0.60826 97 H 8 S 0.13859 0.23244 98 H 8 X 0.00373 0.01172 99 H 8 Y 0.01878 0.03717 100 H 8 Z 0.00780 0.01849 101 H 9 S 0.76473 0.61460 102 H 9 S 0.13859 0.23290 103 H 9 X 0.00373 0.01172 104 H 9 Y 0.00232 0.00956 105 H 9 Z 0.02426 0.04702 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.3895773 2 -0.0892527 4.3895773 3 -0.0892527 -0.0892527 4.3895773 4 0.5327807 0.5327807 -0.0161991 6.5032351 5 -0.0161991 0.5327807 0.5327807 -0.0634639 6.5032351 6 0.5327807 -0.0161991 0.5327807 -0.0634638 -0.0634638 7 0.0031555 0.0031555 0.4310331 -0.0002491 -0.0284162 8 0.4310331 0.0031555 0.0031555 -0.0284162 -0.0002491 9 0.0031555 0.4310331 0.0031555 -0.0284162 -0.0284162 6 7 8 9 6 6.5032351 7 -0.0284162 0.5537783 8 -0.0284162 -0.0002037 0.5537783 9 -0.0002491 -0.0002037 -0.0002037 0.5537783 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.697778 0.302222 6.002217 -0.002217 2 C 5.697778 0.302222 5.991744 0.008256 3 C 5.697778 0.302222 6.002217 -0.002217 4 N 7.368588 -0.368588 7.091205 -0.091205 5 N 7.368588 -0.368588 7.091205 -0.091205 6 N 7.368588 -0.368588 7.089438 -0.089438 7 H 0.933633 0.066367 0.908081 0.091919 8 H 0.933633 0.066367 0.908081 0.091919 9 H 0.933634 0.066366 0.915812 0.084188 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.04 2.51 0.15 0.00 0.00 0.00 0.00 5.70 2 C 3.04 2.51 0.15 0.00 0.00 0.00 0.00 5.70 3 C 3.04 2.51 0.15 0.00 0.00 0.00 0.00 5.70 4 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37 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 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93 8 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93 9 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93 ------------------------------- 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 4 1.334 1.487 1 5 2.664 0.068 1 6 1.334 1.487 1 8 1.081 0.988 2 4 1.334 1.487 2 5 1.334 1.487 2 6 2.664 0.068 2 9 1.081 0.988 3 4 2.664 0.068 3 5 1.334 1.487 3 6 1.334 1.487 3 7 1.081 0.988 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 4.047 4.047 -0.000 2 C 4.047 4.047 -0.000 3 C 4.047 4.047 0.000 4 N 3.034 3.034 0.000 5 N 3.034 3.034 -0.000 6 N 3.034 3.034 -0.000 7 H 0.995 0.995 0.000 8 H 0.995 0.995 -0.000 9 H 0.995 0.995 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 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 91.67% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CC(Q) TOTAL NUMBER OF MOS = 99 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 = 99 TOTAL NUMBER OF MOLECULAR ORBITALS = 99 TOTAL NUMBER OF ATOMIC ORBITALS = 105 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 = -335.7971738208 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 40000000 # OF WORDS NEEDED = 54457562 PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: MINIMUM= 699662 WORDS FOR 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 54457562 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS ( 584325 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) THIS RUN USES= 27578612 WORDS, DISTRIBUTING 2 PASSES EACH CONTAINING 47 ORBITALS OVER 1 PROCESSORS. CHOOSING SEGMENTED PARTIAL TRANSFORMATION... PASS # 1 TOOK 2.42 SECONDS. PASS # 2 TOOK 2.94 SECONDS. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 4466636 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 5.48 TOTAL CPU TIME = 9.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 95.85% ----------------------- COUPLED-CLUSTER PROGRAM ----------------------- ------------------------------------------------------- P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL ------------------------------------------------------- ***************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER OPTIONS: CCTYP = LCCD, CCD, CCSD, CCSD(T) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002). CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). CCTYP = EOM-CCSD, CR-EOM P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). CCTYP = CR-CCL P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105-1 - 224105-10 (2005). CCTYP = CR-EOML P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH, J. R. GOUR, AND M. WLOCH, INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004). IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). ***************************************************************** THE FOLLOWING CALCULATIONS WILL BE PERFORMED: CCSD CCSD[T] CCSD(T) R-CCSD[T] R-CCSD(T) CR-CCSD[T] CR-CCSD(T) THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07 MAXIMUM NUMBER OF ITERATIONS: 30 MEMORY TO BE USED IN CC INTEGRAL SORTING IS 37519608 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 7622832 WORDS. 4466636 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 3656 [IJ|KL] TYPE, 67329 [AJ|KL] TYPE, 175551 [AB|IJ] TYPE, 322424 [IA|BJ] TYPE, 1683268 [AB|CI] TYPE, 2214408 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 1.43 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.8 SECONDS, CPU UTILIZATION IS 96.22% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 13392126 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.8410464215 CONV.: 1.5353E-02 ITER: 2 CCSD CORR. ENERGY: -0.8614132870 CONV.: -8.1608E-03 ITER: 3 CCSD CORR. ENERGY: -0.8623505926 CONV.: -2.0590E-03 ITER: 4 CCSD CORR. ENERGY: -0.8641951024 CONV.: -2.7292E-02 ITER: 5 CCSD CORR. ENERGY: -0.8642524232 CONV.: -2.7133E-02 ITER: 6 CCSD CORR. ENERGY: -0.8647272024 CONV.: -2.6019E-02 ITER: 7 CCSD CORR. ENERGY: -0.8693659991 CONV.: -1.2951E-02 ITER: 8 CCSD CORR. ENERGY: -0.8739717188 CONV.: 6.5739E-04 ITER: 9 CCSD CORR. ENERGY: -0.8737718145 CONV.: -1.1751E-04 ITER: 10 CCSD CORR. ENERGY: -0.8738152334 CONV.: 5.0309E-05 ITER: 11 CCSD CORR. ENERGY: -0.8738156488 CONV.: -9.6398E-06 ITER: 12 CCSD CORR. ENERGY: -0.8738201756 CONV.: 5.5098E-06 ITER: 13 CCSD CORR. ENERGY: -0.8738196621 CONV.: 1.6413E-06 ITER: 14 CCSD CORR. ENERGY: -0.8738197942 CONV.: -3.9330E-07 ITER: 15 CCSD CORR. ENERGY: -0.8738198338 CONV.: 2.2181E-07 ITER: 16 CCSD CORR. ENERGY: -0.8738198571 CONV.: 1.1712E-07 ITER: 17 CCSD CORR. ENERGY: -0.8738198802 CONV.: 6.5879E-08 ITER: 18 CCSD CORR. ENERGY: -0.8738198855 CONV.: 6.5879E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.8505192640 CCSD CORRELATION ENERGY: -0.8738198855 T1 DIAGNOSTIC = 0.01696429 NORM OF THE T1 VECTOR= 0.09291723 NORM OF THE T2 VECTOR= 0.50619208 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS -0.048353 FOR I= 20 -> A= 23 T1 AMPLITUDE IS 0.048353 FOR I= 21 -> A= 22 T1 AMPLITUDE IS -0.018462 FOR I= 20 -> A= 38 T1 AMPLITUDE IS -0.018462 FOR I= 21 -> A= 39 T1 AMPLITUDE IS -0.017543 FOR I= 16 -> A= 34 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.083286 FOR I,J= 21 21 -> A,B= 22 22 T2 AMPLITUDE IS -0.083286 FOR I,J= 20 20 -> A,B= 23 23 T2 AMPLITUDE IS 0.050121 FOR I,J= 20 21 -> A,B= 22 23 T2 AMPLITUDE IS 0.038073 FOR I,J= 16 21 -> A,B= 22 27 T2 AMPLITUDE IS -0.038073 FOR I,J= 16 20 -> A,B= 23 27 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 = 53.08 TOTAL CPU TIME = 63.5 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 64.1 SECONDS, CPU UTILIZATION IS 99.03% MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 11070774 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 8962902 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 16081182 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 9226152 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 9489402 WORDS. MEMORY USAGE BY WDEX: 8962902 NEEDED, 39999907 AVAILABLE MEMORY USAGE BY INTQUAT2: 11700702 NEEDED, 39999907 AVAILABLE MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 11069604 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 9224982 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 9488232 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 11069604 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 3213522 WORDS. MEMORY USAGE BY RANK1: 4581252 NEEDED, 39999907 AVAILABLE MEMORY USAGE BY T2HPT2: 12320100 NEEDED, 39999907 AVAILABLE MEMORY USAGE BY T2PPT2: 10951200 NEEDED, 39999907 AVAILABLE MEMORY USAGE BY T2HHT3: 6955125 NEEDED, 39999907 AVAILABLE MEMORY USAGE BY T2WWT3: 12700702 NEEDED, 39999907 AVAILABLE MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.20533500 WORDS SUMMARY OF RESULTS REFERENCE ENERGY: -278.7173194035 MBPT(2) ENERGY: -279.5678386675 CORR.E= -0.8505192640 CCSD ENERGY: -279.5911392890 CORR.E= -0.8738198855 CCSD[T] ENERGY: -279.6321303439 CORR.E= -0.9148109404 CCSD(T) ENERGY: -279.6304634244 CORR.E= -0.9131440209 R-CCSD[T] ENERGY: -279.6217917658 CORR.E= -0.9044723623 R-CCSD(T) ENERGY: -279.6204733160 CORR.E= -0.9031539125 CR-CCSD[T] ENERGY: -279.6184952490 CORR.E= -0.9011758455 CR-CCSD(T) ENERGY: -279.6173314147 CORR.E= -0.9000120112 R-CCSD[T] DENOMINATOR 1.3372836149 R-CCSD(T) DENOMINATOR 1.3405638197 CCSD(TQ),B ENERGY: -279.6306801581 CORR.E= -0.9133607546 R1-CCSD(TQ),A ENERGY: -279.6196264635 CORR.E= -0.9023070600 R1-CCSD(TQ),B ENERGY: -279.6196713075 CORR.E= -0.9023519040 R2-CCSD(TQ),A ENERGY: -279.6203171109 CORR.E= -0.9029977074 R2-CCSD(TQ),B ENERGY: -279.6201338439 CORR.E= -0.9028144404 CR-CCSD(TQ),A ENERGY: -279.6203442050 CORR.E= -0.9030248015 CR-CCSD(TQ),B ENERGY: -279.6201880655 CORR.E= -0.9028686620 CCSD(TQ),A DENOMINATOR 1.3833131781 CCSD(TQ),B DENOMINATOR 1.3858419845 THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -279.6201880655 ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... STEP CPU TIME = 1101.19 TOTAL CPU TIME = 1164.7 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1172.3 SECONDS, CPU UTILIZATION IS 99.35% 37519701 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:46:57 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1110.804 + 53.906 = 1164.710 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-4.local were: -rw-rw-r-- 1 scemama scemama 170155 Jul 26 16:27 /state/partition1/1174831/triazine.dat -rw-rw-r-- 1 scemama scemama 977 Jul 26 16:27 /state/partition1/1174831/triazine.F05 -rw-rw-r-- 1 scemama scemama 91628144 Jul 26 16:27 /state/partition1/1174831/triazine.F08 -rw-rw-r-- 1 scemama scemama 53679744 Jul 26 16:27 /state/partition1/1174831/triazine.F09 -rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:46 /state/partition1/1174831/triazine.F10 -rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:39 /state/partition1/1174831/triazine.F41 -rw-rw-r-- 1 scemama scemama 48672 Jul 26 16:39 /state/partition1/1174831/triazine.F42 -rw-rw-r-- 1 scemama scemama 4928040000 Jul 26 16:46 /state/partition1/1174831/triazine.F43 -rw-rw-r-- 1 scemama scemama 297164000 Jul 26 16:39 /state/partition1/1174831/triazine.F61 -rw-rw-r-- 1 scemama scemama 11658240 Jul 26 16:28 /state/partition1/1174831/triazine.F70 -rw-rw-r-- 1 scemama scemama 109605600 Jul 26 16:28 /state/partition1/1174831/triazine.F71 -rw-rw-r-- 1 scemama scemama 888361344 Jul 26 16:27 /state/partition1/1174831/triazine.F72 -rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:29 /state/partition1/1174831/triazine.F73 -rw-rw-r-- 1 scemama scemama 76658400 Jul 26 16:29 /state/partition1/1174831/triazine.F74 -rw-rw-r-- 1 scemama scemama 5049233280 Jul 26 16:29 /state/partition1/1174831/triazine.F75 -rw-rw-r-- 1 scemama scemama 8424000 Jul 26 16:29 /state/partition1/1174831/triazine.F76 -rw-rw-r-- 1 scemama scemama 227784960 Jul 26 16:29 /state/partition1/1174831/triazine.F77 -rw-rw-r-- 1 scemama scemama 87609600 Jul 26 16:39 /state/partition1/1174831/triazine.F79 -rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:28 /state/partition1/1174831/triazine.F85 -rw-rw-r-- 1 scemama scemama 296120448 Jul 26 16:39 /state/partition1/1174831/triazine.F86