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Added GAMESS files
2021-07-26 17:07:27 +02:00
----- GAMESS execution script 'rungms' -----
This job is running on host compute-1-3.local
under operating system Linux at Mon Jul 26 16:12:23 CEST 2021
SLURM has assigned the following compute nodes to this run:
compute-1-3
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/partition1/1174829
GAMESS supplementary output files will be written to /state/partition1/1174829
Copying input file tetrazine.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 tetrazine
******************************************************
* 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 16:12:24 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 0.00000000 1.26054332
INPUT CARD>C 6.0 0.00000000 0.00000000 -1.26054332
INPUT CARD>N 7.0 1.19421138 0.00000000 0.66133002
INPUT CARD>N 7.0 -1.19421138 0.00000000 0.66133002
INPUT CARD>N 7.0 1.19421138 0.00000000 -0.66133002
INPUT CARD>N 7.0 -1.19421138 0.00000000 -0.66133002
INPUT CARD>H 1.0 0.00000000 0.00000000 2.33817427
INPUT CARD>H 1.0 0.00000000 0.00000000 -2.33817427
INPUT CARD> $END
40000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=CCD IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
title
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 0.0000000000 0.0000000000 2.3820814705
C 6.0 0.0000000000 0.0000000000 -2.3820814705
N 7.0 2.2567322796 0.0000000000 1.2497325253
N 7.0 -2.2567322796 0.0000000000 1.2497325253
N 7.0 2.2567322796 0.0000000000 -1.2497325253
N 7.0 -2.2567322796 0.0000000000 -1.2497325253
H 1.0 0.0000000000 0.0000000000 4.4185086818
H 1.0 0.0000000000 0.0000000000 -4.4185086818
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 N 4 N 5 N
1 C 0.0000000 2.5210866 * 1.3361128 * 1.3361128 * 2.2626838 *
2 C 2.5210866 * 0.0000000 2.2626838 * 2.2626838 * 1.3361128 *
3 N 1.3361128 * 2.2626838 * 0.0000000 2.3884228 * 1.3226600 *
4 N 1.3361128 * 2.2626838 * 2.3884228 * 0.0000000 2.7302002 *
5 N 2.2626838 * 1.3361128 * 1.3226600 * 2.7302002 * 0.0000000
6 N 2.2626838 * 1.3361128 * 2.7302002 * 1.3226600 * 2.3884228 *
7 H 1.0776310 * 3.5987176 2.0586276 * 2.0586276 * 3.2284930
8 H 3.5987176 1.0776310 * 3.2284930 3.2284930 2.0586276 *
6 N 7 H 8 H
1 C 2.2626838 * 1.0776310 * 3.5987176
2 C 1.3361128 * 3.5987176 1.0776310 *
3 N 2.7302002 * 2.0586276 * 3.2284930
4 N 1.3226600 * 2.0586276 * 3.2284930
5 N 2.3884228 * 3.2284930 2.0586276 *
6 N 0.0000000 3.2284930 2.0586276 *
7 H 3.2284930 0.0000000 4.6763485
8 H 2.0586276 * 4.6763485 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
N
13 S 45 9046.0000000 0.000699617413
13 S 46 1357.0000000 0.005386054630
13 S 47 309.3000000 0.027391021189
13 S 48 87.7300000 0.103150591982
13 S 49 28.5600000 0.278570663317
13 S 50 10.2100000 0.448294849454
13 S 51 3.8380000 0.278085928395
13 S 52 0.7466000 0.015431561233
14 S 53 9046.0000000 -0.000304990096
14 S 54 1357.0000000 -0.002408026379
14 S 55 309.3000000 -0.011944448725
14 S 56 87.7300000 -0.048925992909
14 S 57 28.5600000 -0.134472724725
14 S 58 10.2100000 -0.315112577700
14 S 59 3.8380000 -0.242857832550
14 S 60 0.7466000 1.094382206854
15 S 61 0.2248000 1.000000000000
16 P 62 13.5500000 0.058905676772
16 P 63 2.9170000 0.320461106714
16 P 64 0.7973000 0.753042061792
17 P 65 0.2185000 1.000000000000
18 D 66 0.8170000 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
TOTAL NUMBER OF BASIS SET SHELLS = 42
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 = 42
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21
NUMBER OF OCCUPIED ORBITALS (BETA ) = 21
TOTAL NUMBER OF ATOMS = 8
THE NUCLEAR REPULSION ENERGY IS 212.8576898970
$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= 1 100 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
------------------------------------------
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 94
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 94
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 82984 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 100
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 94
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 30.00%
----------------------
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 91299 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 5050 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 = 1851
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2692
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3736
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7104
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12101
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13644
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6929
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1216
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11513
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 285
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13147
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11363
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 6902
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 5189
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 5657
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC = 9462
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 825
II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC = 9090
II,JST,KST,LST = 26 1 1 1 NREC = 59 INTLOC = 8060
II,JST,KST,LST = 27 1 1 1 NREC = 63 INTLOC =13210
II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC = 7589
II,JST,KST,LST = 29 1 1 1 NREC = 82 INTLOC = 6547
II,JST,KST,LST = 30 1 1 1 NREC = 98 INTLOC = 6711
II,JST,KST,LST = 31 1 1 1 NREC = 136 INTLOC = 9182
II,JST,KST,LST = 32 1 1 1 NREC = 144 INTLOC = 1242
II,JST,KST,LST = 33 1 1 1 NREC = 152 INTLOC = 5225
II,JST,KST,LST = 34 1 1 1 NREC = 161 INTLOC = 1218
II,JST,KST,LST = 35 1 1 1 NREC = 186 INTLOC =12600
II,JST,KST,LST = 36 1 1 1 NREC = 215 INTLOC =12745
II,JST,KST,LST = 37 1 1 1 NREC = 282 INTLOC = 6915
II,JST,KST,LST = 38 1 1 1 NREC = 295 INTLOC = 8524
II,JST,KST,LST = 39 1 1 1 NREC = 309 INTLOC = 9944
II,JST,KST,LST = 40 1 1 1 NREC = 347 INTLOC = 363
II,JST,KST,LST = 41 1 1 1 NREC = 361 INTLOC = 9465
II,JST,KST,LST = 42 1 1 1 NREC = 378 INTLOC = 43
SCHWARZ INEQUALITY TEST SKIPPED 9892 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6270027
419 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.76 TOTAL CPU TIME = 1.8 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 95.72%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 212.8576898970
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 1533 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 107532 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
1 0 0 -293.6800694852 -293.6800694852 0.159634232 0.000000000 0.000000000 1.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -294.5429454458 -0.8628759606 0.101419997 0.067635214 0.000000000 0.000000000
3 2 0 -294.6040871022 -0.0611416563 0.030828460 0.029784868 0.000000000 0.000000000
4 3 0 -294.6152571606 -0.0111700584 0.005866631 0.005291061 0.000000000 0.000000000
5 4 0 -294.6156869417 -0.0004297811 0.001828647 0.001869257 0.000000000 0.000000000
6 5 0 -294.6157403166 -0.0000533749 0.000438938 0.000386944 0.000000000 0.000000000
7 6 0 -294.6157429130 -0.0000025964 0.000156183 0.000075575 0.000000000 0.000000000
8 7 0 -294.6157430852 -0.0000001722 0.000043443 0.000018248 0.000000000 0.000000000
9 8 0 -294.6157430943 -0.0000000092 0.000011104 0.000003999 0.000000000 0.000000000
10 9 0 -294.6157430948 -0.0000000005 0.000002028 0.000001319 0.000000000 0.000000000
11 10 0 -294.6157430948 -0.0000000000 0.000000399 0.000000245 0.000000000 0.000000000
12 11 0 -294.6157430948 -0.0000000000 0.000000112 0.000000062 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= 1.0 SECONDS ( 0.1 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -294.6157430948 AFTER 12 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-15.6632 -15.6632 -15.6624 -15.6624 -11.3436
A A A A A
1 C 1 S 0.000000 0.000017 0.000000 0.000249 0.708461
2 C 1 S 0.000000 -0.000102 0.000000 0.000293 0.002867
3 C 1 S 0.000000 0.003461 0.000000 0.003230 -0.000683
4 C 1 X -0.000089 0.000000 0.000050 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 Z 0.000000 0.000133 0.000000 -0.000116 -0.000473
7 C 1 X 0.001564 0.000000 0.001488 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 -0.002436 0.000000 -0.002062 -0.001527
10 C 1 XX 0.000000 -0.000400 0.000000 -0.000411 0.000561
11 C 1 YY 0.000000 -0.000025 0.000000 0.000313 -0.000673
12 C 1 ZZ 0.000000 0.000425 0.000000 0.000098 0.000112
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000443 0.000000 0.000459 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.000000 0.000017 0.000000 -0.000249 -0.708461
17 C 2 S 0.000000 -0.000102 0.000000 -0.000293 -0.002867
18 C 2 S 0.000000 0.003461 0.000000 -0.003230 0.000683
19 C 2 X -0.000089 0.000000 -0.000050 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 Z 0.000000 -0.000133 0.000000 -0.000116 -0.000473
22 C 2 X 0.001564 0.000000 -0.001488 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 0.002436 0.000000 -0.002062 -0.001527
25 C 2 XX 0.000000 -0.000400 0.000000 0.000411 -0.000561
26 C 2 YY 0.000000 -0.000025 0.000000 -0.000313 0.000673
27 C 2 ZZ 0.000000 0.000425 0.000000 -0.000098 -0.000112
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ -0.000443 0.000000 0.000459 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 N 3 S 0.500785 0.500866 0.500760 0.500895 0.000090
32 N 3 S 0.001285 0.001407 0.001167 0.001401 0.000522
33 N 3 S -0.003104 -0.003899 -0.003628 -0.005758 -0.002869
34 N 3 X -0.001108 -0.000979 -0.001067 -0.000990 -0.000072
35 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
36 N 3 Z -0.000603 -0.000689 -0.000596 -0.000629 0.000070
37 N 3 X 0.000925 0.001528 0.001312 0.001733 0.001623
38 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
39 N 3 Z -0.000082 0.000544 -0.000133 0.001327 0.000391
40 N 3 XX 0.000222 0.000076 0.000002 -0.000058 -0.000118
41 N 3 YY 0.000003 -0.000010 -0.000325 -0.000307 0.000334
42 N 3 ZZ -0.000225 -0.000066 0.000323 0.000365 -0.000216
43 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 N 3 XZ 0.000011 -0.000080 -0.000037 -0.000100 0.000065
45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 N 4 S -0.500785 0.500866 -0.500760 0.500895 0.000090
47 N 4 S -0.001285 0.001407 -0.001167 0.001401 0.000522
48 N 4 S 0.003104 -0.003899 0.003628 -0.005758 -0.002869
49 N 4 X -0.001108 0.000979 -0.001067 0.000990 0.000072
50 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
51 N 4 Z 0.000603 -0.000689 0.000596 -0.000629 0.000070
52 N 4 X 0.000925 -0.001528 0.001312 -0.001733 -0.001623
53 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
54 N 4 Z 0.000082 0.000544 0.000133 0.001327 0.000391
55 N 4 XX -0.000222 0.000076 -0.000002 -0.000058 -0.000118
56 N 4 YY -0.000003 -0.000010 0.000325 -0.000307 0.000334
57 N 4 ZZ 0.000225 -0.000066 -0.000323 0.000365 -0.000216
58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 N 4 XZ 0.000011 0.000080 -0.000037 0.000100 -0.000065
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 N 5 S 0.500785 0.500866 -0.500760 -0.500895 -0.000090
62 N 5 S 0.001285 0.001407 -0.001167 -0.001401 -0.000522
63 N 5 S -0.003104 -0.003899 0.003628 0.005758 0.002869
64 N 5 X -0.001108 -0.000979 0.001067 0.000990 0.000072
65 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
66 N 5 Z 0.000603 0.000689 -0.000596 -0.000629 0.000070
67 N 5 X 0.000925 0.001528 -0.001312 -0.001733 -0.001623
68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
69 N 5 Z 0.000082 -0.000544 -0.000133 0.001327 0.000391
70 N 5 XX 0.000222 0.000076 -0.000002 0.000058 0.000118
71 N 5 YY 0.000003 -0.000010 0.000325 0.000307 -0.000334
72 N 5 ZZ -0.000225 -0.000066 -0.000323 -0.000365 0.000216
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ -0.000011 0.000080 -0.000037 -0.000100 0.000065
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 N 6 S -0.500785 0.500866 0.500760 -0.500895 -0.000090
77 N 6 S -0.001285 0.001407 0.001167 -0.001401 -0.000522
78 N 6 S 0.003104 -0.003899 -0.003628 0.005758 0.002869
79 N 6 X -0.001108 0.000979 0.001067 -0.000990 -0.000072
80 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
81 N 6 Z -0.000603 0.000689 0.000596 -0.000629 0.000070
82 N 6 X 0.000925 -0.001528 -0.001312 0.001733 0.001623
83 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
84 N 6 Z -0.000082 -0.000544 0.000133 0.001327 0.000391
85 N 6 XX -0.000222 0.000076 0.000002 0.000058 0.000118
86 N 6 YY -0.000003 -0.000010 -0.000325 0.000307 -0.000334
87 N 6 ZZ 0.000225 -0.000066 0.000323 -0.000365 0.000216
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ -0.000011 -0.000080 -0.000037 0.000100 -0.000065
90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 7 S 0.000000 -0.000155 0.000000 0.000004 -0.000183
92 H 7 S 0.000000 0.000689 0.000000 0.000463 0.001135
93 H 7 X -0.000262 0.000000 -0.000213 0.000000 0.000000
94 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000
95 H 7 Z 0.000000 0.000172 0.000000 0.000058 0.000284
96 H 8 S 0.000000 -0.000155 0.000000 -0.000004 0.000183
97 H 8 S 0.000000 0.000689 0.000000 -0.000463 -0.001135
98 H 8 X -0.000262 0.000000 0.000213 0.000000 0.000000
99 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000
100 H 8 Z 0.000000 -0.000172 0.000000 0.000058 0.000284
6 7 8 9 10
-11.3436 -1.4433 -1.3388 -1.1929 -1.0265
A A A A A
1 C 1 S 0.708306 -0.008784 0.000000 0.013076 0.000000
2 C 1 S 0.002563 0.143021 0.000000 -0.240837 0.000000
3 C 1 S -0.002131 0.017799 0.000000 -0.110347 0.000000
4 C 1 X 0.000000 0.000000 -0.112504 0.000000 -0.238597
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 Z -0.000318 -0.070199 0.000000 0.055416 0.000000
7 C 1 X 0.000000 0.000000 0.000500 0.000000 -0.017605
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 1 Z -0.001166 0.012765 0.000000 0.024852 0.000000
10 C 1 XX 0.000460 0.010681 0.000000 -0.020142 0.000000
11 C 1 YY -0.000680 -0.008847 0.000000 0.012712 0.000000
12 C 1 ZZ 0.000220 -0.001834 0.000000 0.007429 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.025435 0.000000 0.027469
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.708306 -0.008784 0.000000 -0.013076 0.000000
17 C 2 S 0.002563 0.143021 0.000000 0.240837 0.000000
18 C 2 S -0.002131 0.017799 0.000000 0.110347 0.000000
19 C 2 X 0.000000 0.000000 -0.112504 0.000000 0.238597
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 Z 0.000318 0.070199 0.000000 0.055416 0.000000
22 C 2 X 0.000000 0.000000 0.000500 0.000000 0.017605
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 2 Z 0.001166 -0.012765 0.000000 0.024852 0.000000
25 C 2 XX 0.000460 0.010681 0.000000 0.020142 0.000000
26 C 2 YY -0.000680 -0.008847 0.000000 -0.012712 0.000000
27 C 2 ZZ 0.000220 -0.001834 0.000000 -0.007429 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 -0.025435 0.000000 0.027469
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 N 3 S -0.000054 -0.007376 0.006613 0.003648 0.001465
32 N 3 S 0.000292 0.195880 -0.225361 -0.154477 -0.203065
33 N 3 S -0.000915 0.163617 -0.185947 -0.153631 -0.210892
34 N 3 X -0.000049 -0.060482 0.031364 0.081852 0.064884
35 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
36 N 3 Z -0.000097 -0.062494 0.086843 -0.072404 -0.099421
37 N 3 X 0.000708 -0.032525 0.018289 0.036968 0.027495
38 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
39 N 3 Z -0.000103 -0.016809 0.020273 -0.017963 -0.045761
40 N 3 XX -0.000174 0.002138 0.005762 -0.014316 -0.009251
41 N 3 YY 0.000205 -0.011407 0.010659 0.004131 0.002069
42 N 3 ZZ -0.000031 0.009269 -0.016421 0.010185 0.007182
43 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 N 3 XZ 0.000143 0.001379 -0.001889 0.009329 0.010954
45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 N 4 S -0.000054 -0.007376 -0.006613 0.003648 -0.001465
47 N 4 S 0.000292 0.195880 0.225361 -0.154477 0.203065
48 N 4 S -0.000915 0.163617 0.185947 -0.153631 0.210892
49 N 4 X 0.000049 0.060482 0.031364 -0.081852 0.064884
50 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
51 N 4 Z -0.000097 -0.062494 -0.086843 -0.072404 0.099421
52 N 4 X -0.000708 0.032525 0.018289 -0.036968 0.027495
53 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
54 N 4 Z -0.000103 -0.016809 -0.020273 -0.017963 0.045761
55 N 4 XX -0.000174 0.002138 -0.005762 -0.014316 0.009251
56 N 4 YY 0.000205 -0.011407 -0.010659 0.004131 -0.002069
57 N 4 ZZ -0.000031 0.009269 0.016421 0.010185 -0.007182
58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 N 4 XZ -0.000143 -0.001379 -0.001889 -0.009329 0.010954
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 N 5 S -0.000054 -0.007376 0.006613 -0.003648 -0.001465
62 N 5 S 0.000292 0.195880 -0.225361 0.154477 0.203065
63 N 5 S -0.000915 0.163617 -0.185947 0.153631 0.210892
64 N 5 X -0.000049 -0.060482 0.031364 -0.081852 -0.064884
65 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
66 N 5 Z 0.000097 0.062494 -0.086843 -0.072404 -0.099421
67 N 5 X 0.000708 -0.032525 0.018289 -0.036968 -0.027495
68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
69 N 5 Z 0.000103 0.016809 -0.020273 -0.017963 -0.045761
70 N 5 XX -0.000174 0.002138 0.005762 0.014316 0.009251
71 N 5 YY 0.000205 -0.011407 0.010659 -0.004131 -0.002069
72 N 5 ZZ -0.000031 0.009269 -0.016421 -0.010185 -0.007182
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ -0.000143 -0.001379 0.001889 0.009329 0.010954
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 N 6 S -0.000054 -0.007376 -0.006613 -0.003648 0.001465
77 N 6 S 0.000292 0.195880 0.225361 0.154477 -0.203065
78 N 6 S -0.000915 0.163617 0.185947 0.153631 -0.210892
79 N 6 X 0.000049 0.060482 0.031364 0.081852 -0.064884
80 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
81 N 6 Z 0.000097 0.062494 0.086843 -0.072404 0.099421
82 N 6 X -0.000708 0.032525 0.018289 0.036968 -0.027495
83 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
84 N 6 Z 0.000103 0.016809 0.020273 -0.017963 0.045761
85 N 6 XX -0.000174 0.002138 -0.005762 0.014316 -0.009251
86 N 6 YY 0.000205 -0.011407 -0.010659 -0.004131 0.002069
87 N 6 ZZ -0.000031 0.009269 0.016421 -0.010185 0.007182
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000143 0.001379 0.001889 -0.009329 0.010954
90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 7 S -0.000182 0.024157 0.000000 -0.078058 0.000000
92 H 7 S 0.001301 -0.005928 0.000000 -0.009987 0.000000
93 H 7 X 0.000000 0.000000 -0.005172 0.000000 -0.005202
94 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000
95 H 7 Z 0.000258 -0.006086 0.000000 0.012753 0.000000
96 H 8 S -0.000182 0.024157 0.000000 0.078058 0.000000
97 H 8 S 0.001301 -0.005928 0.000000 0.009987 0.000000
98 H 8 X 0.000000 0.000000 -0.005172 0.000000 0.005202
99 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000
100 H 8 Z -0.000258 0.006086 0.000000 0.012753 0.000000
11 12 13 14 15
-0.9601 -0.7898 -0.7503 -0.6989 -0.6452
A A A A A
1 C 1 S -0.003884 0.000000 -0.004169 -0.003778 0.000000
2 C 1 S 0.237612 0.000000 0.013010 0.093057 0.000000
3 C 1 S 0.169938 0.000000 0.043487 0.087939 0.000000
4 C 1 X 0.000000 0.273146 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.204346
6 C 1 Z 0.028361 0.000000 0.249249 0.298097 0.000000
7 C 1 X 0.000000 0.043876 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.113798
9 C 1 Z -0.014102 0.000000 0.073974 0.106042 0.000000
10 C 1 XX 0.013641 0.000000 0.000526 -0.020985 0.000000
11 C 1 YY -0.008504 0.000000 0.008188 0.004398 0.000000
12 C 1 ZZ -0.005137 0.000000 -0.008713 0.016587 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 -0.016782 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.022546
16 C 2 S -0.003884 0.000000 -0.004169 0.003778 0.000000
17 C 2 S 0.237612 0.000000 0.013010 -0.093057 0.000000
18 C 2 S 0.169938 0.000000 0.043487 -0.087939 0.000000
19 C 2 X 0.000000 0.273146 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.204346
21 C 2 Z -0.028361 0.000000 -0.249249 0.298097 0.000000
22 C 2 X 0.000000 0.043876 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.113798
24 C 2 Z 0.014102 0.000000 -0.073974 0.106042 0.000000
25 C 2 XX 0.013641 0.000000 0.000526 0.020985 0.000000
26 C 2 YY -0.008504 0.000000 0.008188 -0.004398 0.000000
27 C 2 ZZ -0.005137 0.000000 -0.008713 -0.016587 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.016782 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.022546
31 N 3 S -0.000486 -0.002502 0.001556 -0.001527 0.000000
32 N 3 S -0.076731 -0.001282 0.065193 -0.100718 0.000000
33 N 3 S -0.091659 0.014822 0.096298 -0.132044 0.000000
34 N 3 X -0.115959 -0.152585 0.188278 0.035812 0.000000
35 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.230889
36 N 3 Z 0.177858 0.235271 0.037809 -0.020713 0.000000
37 N 3 X -0.034204 -0.062021 0.099694 0.005544 0.000000
38 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.146818
39 N 3 Z 0.062865 0.098703 0.029474 -0.002019 0.000000
40 N 3 XX 0.017057 0.016956 -0.014711 -0.009423 0.000000
41 N 3 YY 0.002160 0.001091 0.006025 -0.002122 0.000000
42 N 3 ZZ -0.019217 -0.018047 0.008686 0.011545 0.000000
43 N 3 XY 0.000000 0.000000 0.000000 0.000000 -0.019037
44 N 3 XZ -0.005749 -0.007062 -0.014632 -0.002739 0.000000
45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 -0.014096
46 N 4 S -0.000486 0.002502 0.001556 -0.001527 0.000000
47 N 4 S -0.076731 0.001282 0.065193 -0.100718 0.000000
48 N 4 S -0.091659 -0.014822 0.096298 -0.132044 0.000000
49 N 4 X 0.115959 -0.152585 -0.188278 -0.035812 0.000000
50 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.230889
51 N 4 Z 0.177858 -0.235271 0.037809 -0.020713 0.000000
52 N 4 X 0.034204 -0.062021 -0.099694 -0.005544 0.000000
53 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.146818
54 N 4 Z 0.062865 -0.098703 0.029474 -0.002019 0.000000
55 N 4 XX 0.017057 -0.016956 -0.014711 -0.009423 0.000000
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90 N 6 YZ 0.581334 0.582574 0.000000 0.000000 0.000000
91 H 7 S 0.000000 0.000000 0.000000 -1.130424 0.768625
92 H 7 S 0.000000 0.000000 0.000000 -0.252694 0.056862
93 H 7 X 0.000000 0.000000 0.506964 0.000000 0.000000
94 H 7 Y 0.168533 0.000000 0.000000 0.000000 0.000000
95 H 7 Z 0.000000 0.000000 0.000000 0.857869 -0.712185
96 H 8 S 0.000000 0.000000 0.000000 -1.130424 -0.768625
97 H 8 S 0.000000 0.000000 0.000000 -0.252694 -0.056862
98 H 8 X 0.000000 0.000000 0.506964 0.000000 0.000000
99 H 8 Y -0.168533 0.000000 0.000000 0.000000 0.000000
100 H 8 Z 0.000000 0.000000 0.000000 -0.857869 -0.712185
91 92 93 94
3.2019 3.2214 3.4310 3.7651
A A A A
1 C 1 S -0.168200 0.000000 0.000000 0.026634
2 C 1 S -0.376029 0.000000 0.000000 0.131496
3 C 1 S -0.252873 0.000000 0.000000 1.142214
4 C 1 X 0.000000 -0.681491 0.155496 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 0.000000
6 C 1 Z 0.417945 0.000000 0.000000 -0.342061
7 C 1 X 0.000000 -1.129705 0.466925 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000
9 C 1 Z -0.406206 0.000000 0.000000 -0.944187
10 C 1 XX -0.229393 0.000000 0.000000 1.016305
11 C 1 YY -0.019443 0.000000 0.000000 -0.190875
12 C 1 ZZ 0.248836 0.000000 0.000000 -0.825430
13 C 1 XY 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 -0.074852 -0.645843 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.168200 0.000000 0.000000 -0.026634
17 C 2 S 0.376029 0.000000 0.000000 -0.131496
18 C 2 S 0.252873 0.000000 0.000000 -1.142214
19 C 2 X 0.000000 0.681491 -0.155496 0.000000
20 C 2 Y 0.000000 0.000000 0.000000 0.000000
21 C 2 Z 0.417945 0.000000 0.000000 -0.342061
22 C 2 X 0.000000 1.129705 -0.466925 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000
24 C 2 Z -0.406206 0.000000 0.000000 -0.944187
25 C 2 XX 0.229393 0.000000 0.000000 -1.016305
26 C 2 YY 0.019443 0.000000 0.000000 0.190875
27 C 2 ZZ -0.248836 0.000000 0.000000 0.825430
28 C 2 XY 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 -0.074852 -0.645843 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000
31 N 3 S 0.067775 -0.132555 -0.168586 0.056688
32 N 3 S 0.063034 -0.257147 -0.258364 0.021818
33 N 3 S -1.577235 0.527542 1.524522 -1.814924
34 N 3 X 0.022063 0.044554 0.167920 0.116965
35 N 3 Y 0.000000 0.000000 0.000000 0.000000
36 N 3 Z 0.291513 -0.017005 -0.338199 0.005794
37 N 3 X -0.296094 -0.476710 0.196353 0.309371
38 N 3 Y 0.000000 0.000000 0.000000 0.000000
39 N 3 Z 1.414719 0.977542 -1.286687 0.331737
40 N 3 XX 0.518877 0.242501 -0.531898 0.212299
41 N 3 YY 0.166700 -0.140407 -0.317283 0.295865
42 N 3 ZZ -0.685577 -0.102094 0.849181 -0.508163
43 N 3 XY 0.000000 0.000000 0.000000 0.000000
44 N 3 XZ -0.368202 -0.650032 -0.014489 0.705388
45 N 3 YZ 0.000000 0.000000 0.000000 0.000000
46 N 4 S 0.067775 0.132555 0.168586 0.056688
47 N 4 S 0.063034 0.257147 0.258364 0.021818
48 N 4 S -1.577235 -0.527542 -1.524522 -1.814924
49 N 4 X -0.022063 0.044554 0.167920 -0.116965
50 N 4 Y 0.000000 0.000000 0.000000 0.000000
51 N 4 Z 0.291513 0.017005 0.338199 0.005794
52 N 4 X 0.296094 -0.476710 0.196353 -0.309371
53 N 4 Y 0.000000 0.000000 0.000000 0.000000
54 N 4 Z 1.414719 -0.977542 1.286687 0.331737
55 N 4 XX 0.518877 -0.242501 0.531898 0.212299
56 N 4 YY 0.166700 0.140407 0.317283 0.295865
57 N 4 ZZ -0.685577 0.102094 -0.849181 -0.508163
58 N 4 XY 0.000000 0.000000 0.000000 0.000000
59 N 4 XZ 0.368202 -0.650032 -0.014489 -0.705388
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000
61 N 5 S -0.067775 0.132555 0.168586 -0.056688
62 N 5 S -0.063034 0.257147 0.258364 -0.021818
63 N 5 S 1.577235 -0.527542 -1.524522 1.814924
64 N 5 X -0.022063 -0.044554 -0.167920 -0.116965
65 N 5 Y 0.000000 0.000000 0.000000 0.000000
66 N 5 Z 0.291513 -0.017005 -0.338199 0.005794
67 N 5 X 0.296094 0.476710 -0.196353 -0.309371
68 N 5 Y 0.000000 0.000000 0.000000 0.000000
69 N 5 Z 1.414719 0.977542 -1.286687 0.331737
70 N 5 XX -0.518877 -0.242501 0.531898 -0.212299
71 N 5 YY -0.166700 0.140407 0.317283 -0.295865
72 N 5 ZZ 0.685577 0.102094 -0.849181 0.508163
73 N 5 XY 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ -0.368202 -0.650032 -0.014489 0.705388
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000
76 N 6 S -0.067775 -0.132555 -0.168586 -0.056688
77 N 6 S -0.063034 -0.257147 -0.258364 -0.021818
78 N 6 S 1.577235 0.527542 1.524522 1.814924
79 N 6 X 0.022063 -0.044554 -0.167920 0.116965
80 N 6 Y 0.000000 0.000000 0.000000 0.000000
81 N 6 Z 0.291513 0.017005 0.338199 0.005794
82 N 6 X -0.296094 0.476710 -0.196353 0.309371
83 N 6 Y 0.000000 0.000000 0.000000 0.000000
84 N 6 Z 1.414719 -0.977542 1.286687 0.331737
85 N 6 XX -0.518877 0.242501 -0.531898 -0.212299
86 N 6 YY -0.166700 -0.140407 -0.317283 -0.295865
87 N 6 ZZ 0.685577 -0.102094 0.849181 0.508163
88 N 6 XY 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.368202 -0.650032 -0.014489 -0.705388
90 N 6 YZ 0.000000 0.000000 0.000000 0.000000
91 H 7 S -0.176177 0.000000 0.000000 0.601887
92 H 7 S 0.033222 0.000000 0.000000 0.237514
93 H 7 X 0.000000 0.208224 0.343929 0.000000
94 H 7 Y 0.000000 0.000000 0.000000 0.000000
95 H 7 Z 0.273870 0.000000 0.000000 -0.289250
96 H 8 S 0.176177 0.000000 0.000000 -0.601887
97 H 8 S -0.033222 0.000000 0.000000 -0.237514
98 H 8 X 0.000000 -0.208224 -0.343929 0.000000
99 H 8 Y 0.000000 0.000000 0.000000 0.000000
100 H 8 Z 0.273870 0.000000 0.000000 -0.289250
...... END OF RHF CALCULATION ......
STEP CPU TIME = 1.12 TOTAL CPU TIME = 2.9 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 93.27%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00357 1.87212
2 C 1 S 0.69386 0.49894
3 C 1 S 0.31939 0.27210
4 C 1 X 0.71086 0.63532
5 C 1 Y 0.51841 0.47188
6 C 1 Z 0.74891 0.66747
7 C 1 X 0.06432 0.27391
8 C 1 Y 0.37975 0.41107
9 C 1 Z 0.17843 0.32761
10 C 1 XX 0.03638 0.22657
11 C 1 YY 0.02501 0.08322
12 C 1 ZZ 0.01928 0.20715
13 C 1 XY 0.04106 0.04264
14 C 1 XZ 0.00895 0.08655
15 C 1 YZ 0.00000 0.01331
16 C 2 S 2.00357 1.87212
17 C 2 S 0.69386 0.49894
18 C 2 S 0.31939 0.27210
19 C 2 X 0.71086 0.63532
20 C 2 Y 0.51841 0.47188
21 C 2 Z 0.74891 0.66747
22 C 2 X 0.06432 0.27391
23 C 2 Y 0.37975 0.41107
24 C 2 Z 0.17843 0.32761
25 C 2 XX 0.03638 0.22657
26 C 2 YY 0.02501 0.08322
27 C 2 ZZ 0.01928 0.20715
28 C 2 XY 0.04106 0.04264
29 C 2 XZ 0.00895 0.08655
30 C 2 YZ 0.00000 0.01331
31 N 3 S 2.00329 1.89829
32 N 3 S 0.80720 0.59132
33 N 3 S 0.79819 0.40889
34 N 3 X 0.93105 0.86920
35 N 3 Y 0.54996 0.50326
36 N 3 Z 0.74865 0.68636
37 N 3 X 0.51506 0.54944
38 N 3 Y 0.46709 0.49282
39 N 3 Z 0.28502 0.39967
40 N 3 XX 0.02129 0.18317
41 N 3 YY 0.00882 0.15392
42 N 3 ZZ 0.00785 0.20113
43 N 3 XY 0.01511 0.00995
44 N 3 XZ 0.00953 0.03613
45 N 3 YZ 0.00000 0.01685
46 N 4 S 2.00329 1.89829
47 N 4 S 0.80720 0.59132
48 N 4 S 0.79819 0.40889
49 N 4 X 0.93105 0.86920
50 N 4 Y 0.54996 0.50326
51 N 4 Z 0.74865 0.68636
52 N 4 X 0.51506 0.54944
53 N 4 Y 0.46709 0.49282
54 N 4 Z 0.28502 0.39967
55 N 4 XX 0.02129 0.18317
56 N 4 YY 0.00882 0.15392
57 N 4 ZZ 0.00785 0.20113
58 N 4 XY 0.01511 0.00995
59 N 4 XZ 0.00953 0.03613
60 N 4 YZ 0.00000 0.01685
61 N 5 S 2.00329 1.89829
62 N 5 S 0.80720 0.59132
63 N 5 S 0.79819 0.40889
64 N 5 X 0.93105 0.86920
65 N 5 Y 0.54996 0.50326
66 N 5 Z 0.74865 0.68636
67 N 5 X 0.51506 0.54944
68 N 5 Y 0.46709 0.49282
69 N 5 Z 0.28502 0.39967
70 N 5 XX 0.02129 0.18317
71 N 5 YY 0.00882 0.15392
72 N 5 ZZ 0.00785 0.20113
73 N 5 XY 0.01511 0.00995
74 N 5 XZ 0.00953 0.03613
75 N 5 YZ 0.00000 0.01685
76 N 6 S 2.00329 1.89829
77 N 6 S 0.80720 0.59132
78 N 6 S 0.79819 0.40889
79 N 6 X 0.93105 0.86920
80 N 6 Y 0.54996 0.50326
81 N 6 Z 0.74865 0.68636
82 N 6 X 0.51506 0.54944
83 N 6 Y 0.46709 0.49282
84 N 6 Z 0.28502 0.39967
85 N 6 XX 0.02129 0.18317
86 N 6 YY 0.00882 0.15392
87 N 6 ZZ 0.00785 0.20113
88 N 6 XY 0.01511 0.00995
89 N 6 XZ 0.00953 0.03613
90 N 6 YZ 0.00000 0.01685
91 H 7 S 0.75790 0.60662
92 H 7 S 0.12568 0.23007
93 H 7 X 0.00256 0.00947
94 H 7 Y 0.00477 0.01533
95 H 7 Z 0.02474 0.04782
96 H 8 S 0.75790 0.60662
97 H 8 S 0.12568 0.23007
98 H 8 X 0.00256 0.00947
99 H 8 Y 0.00477 0.01533
100 H 8 Z 0.02474 0.04782
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.4691822
2 -0.0234854 4.4691822
3 0.5215605 -0.0825745 6.4615786
4 0.5215605 -0.0825745 -0.0487364 6.4615786
5 -0.0825745 0.5215605 0.3492633 -0.0111875 6.4615786
6 -0.0825745 0.5215605 -0.0111875 0.3492633 -0.0487364
7 0.4251086 -0.0006020 -0.0248273 -0.0248273 0.0030085
8 -0.0006020 0.4251086 0.0030085 0.0030085 -0.0248273
6 7 8
6 6.4615786
7 0.0030085 0.5347645
8 -0.0248273 0.0000212 0.5347645
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.748175 0.251825 6.089844 -0.089844
2 C 5.748175 0.251825 6.089844 -0.089844
3 N 7.168085 -0.168085 7.000420 -0.000420
4 N 7.168085 -0.168085 7.000420 -0.000420
5 N 7.168085 -0.168085 7.000420 -0.000420
6 N 7.168085 -0.168085 7.000420 -0.000420
7 H 0.915655 0.084345 0.909316 0.090684
8 H 0.915655 0.084345 0.909316 0.090684
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.02 2.60 0.13 0.00 0.00 0.00 0.00 5.75
2 C 3.02 2.60 0.13 0.00 0.00 0.00 0.00 5.75
3 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17
4 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17
5 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17
6 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17
7 H 0.88 0.03 0.00 0.00 0.00 0.00 0.00 0.92
8 H 0.88 0.03 0.00 0.00 0.00 0.00 0.00 0.92
-------------------------------
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 2.521 0.090 1 3 1.336 1.475 1 4 1.336 1.475
1 7 1.078 0.981 2 5 1.336 1.475 2 6 1.336 1.475
2 8 1.078 0.981 3 5 1.323 1.374 3 6 2.730 0.098
4 5 2.730 0.098 4 6 1.323 1.374
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 4.023 4.023 0.000
2 C 4.023 4.023 0.000
3 N 2.958 2.958 0.000
4 N 2.958 2.958 -0.000
5 N 2.958 2.958 0.000
6 N 2.958 2.958 -0.000
7 H 0.993 0.993 0.000
8 H 0.993 0.993 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 = 2.9 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 93.02%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CR-CC(Q)
TOTAL NUMBER OF MOS = 94
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 = 94
TOTAL NUMBER OF MOLECULAR ORBITALS = 94
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 = -348.3440363550
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 40000000
# OF WORDS NEEDED = 44550202
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
MINIMUM= 615202 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
MAXIMUM= 44550202 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
( 505000 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
THIS RUN USES= 22330202 WORDS,
DISTRIBUTING 2 PASSES EACH CONTAINING 44 ORBITALS OVER 1 PROCESSORS.
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
PASS # 1 TOOK 1.71 SECONDS.
PASS # 2 TOOK 2.16 SECONDS.
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 992829
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 3.97 TOTAL CPU TIME = 6.9 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 7.2 SECONDS, CPU UTILIZATION IS 96.10%
-----------------------
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 28817258 WORDS.
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 6254272 WORDS.
992829 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
1138 [IJ|KL] TYPE, 17928 [AJ|KL] TYPE,
43316 [AB|IJ] TYPE, 79278 [IA|BJ] TYPE,
382425 [AB|CI] TYPE, 468744 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 0.88 TOTAL CPU TIME = 7.8 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 8.1 SECONDS, CPU UTILIZATION IS 96.41%
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 11326211 WORDS.
ITER: 1 CCSD CORR. ENERGY: -0.8721267309 CONV.: 2.5496E-02
ITER: 2 CCSD CORR. ENERGY: -0.8982635395 CONV.: -1.2789E-02
ITER: 3 CCSD CORR. ENERGY: -0.8980133318 CONV.: -3.7722E-03
ITER: 4 CCSD CORR. ENERGY: -0.9006026536 CONV.: 2.1932E-02
ITER: 5 CCSD CORR. ENERGY: -0.9007426788 CONV.: 2.1572E-02
ITER: 6 CCSD CORR. ENERGY: -0.9024340464 CONV.: 1.7113E-02
ITER: 7 CCSD CORR. ENERGY: -0.9081073167 CONV.: 2.3001E-03
ITER: 8 CCSD CORR. ENERGY: -0.9091200458 CONV.: 4.2159E-04
ITER: 9 CCSD CORR. ENERGY: -0.9090880531 CONV.: 1.1930E-04
ITER: 10 CCSD CORR. ENERGY: -0.9091035703 CONV.: 7.1688E-05
ITER: 11 CCSD CORR. ENERGY: -0.9090995278 CONV.: 1.7840E-05
ITER: 12 CCSD CORR. ENERGY: -0.9091015101 CONV.: -4.5364E-06
ITER: 13 CCSD CORR. ENERGY: -0.9091009280 CONV.: 2.1757E-06
ITER: 14 CCSD CORR. ENERGY: -0.9091009680 CONV.: -6.4572E-07
ITER: 15 CCSD CORR. ENERGY: -0.9091008842 CONV.: 3.1665E-07
ITER: 16 CCSD CORR. ENERGY: -0.9091009136 CONV.: -1.0511E-07
ITER: 17 CCSD CORR. ENERGY: -0.9091009217 CONV.: 4.4808E-08
ITER: 18 CCSD CORR. ENERGY: -0.9091009252 CONV.: 4.4808E-08
THE CCSD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.8959229380
CCSD CORRELATION ENERGY: -0.9091009252
T1 DIAGNOSTIC = 0.01224811
NORM OF THE T1 VECTOR= 0.06708568
NORM OF THE T2 VECTOR= 0.52012465
THE FIVE LARGEST T1 AMPLITUDES ARE:
T1 AMPLITUDE IS 0.027516 FOR I= 19 -> A= 45
T1 AMPLITUDE IS -0.019864 FOR I= 20 -> A= 34
T1 AMPLITUDE IS 0.017489 FOR I= 21 -> A= 32
T1 AMPLITUDE IS -0.016810 FOR I= 16 -> A= 29
T1 AMPLITUDE IS -0.015043 FOR I= 20 -> A= 53
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
T2 AMPLITUDE IS -0.099768 FOR I,J= 19 19 -> A,B= 22 22
T2 AMPLITUDE IS -0.083737 FOR I,J= 20 20 -> A,B= 23 23
T2 AMPLITUDE IS -0.061527 FOR I,J= 20 19 -> A,B= 22 23
T2 AMPLITUDE IS -0.049201 FOR I,J= 20 20 -> A,B= 22 22
T2 AMPLITUDE IS 0.046916 FOR I,J= 15 19 -> A,B= 22 26
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 = 42.26 TOTAL CPU TIME = 50.0 ( 0.8 MIN)
TOTAL WALL CLOCK TIME= 50.6 SECONDS, CPU UTILIZATION IS 98.95%
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 9259904 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 7424392 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 13259647 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7670767 WORDS.
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7917142 WORDS.
MEMORY USAGE BY WDEX: 7424392 NEEDED, 39999912 AVAILABLE
MEMORY USAGE BY INTQUAT2: 9822442 NEEDED, 39999912 AVAILABLE
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9258809 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7669672 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7916047 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9258809 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2788162 WORDS.
MEMORY USAGE BY RANK1: 3986092 NEEDED, 39999912 AVAILABLE
MEMORY USAGE BY T2HPT2: 10791225 NEEDED, 39999912 AVAILABLE
MEMORY USAGE BY T2PPT2: 9592200 NEEDED, 39999912 AVAILABLE
MEMORY USAGE BY T2HHT3: 6105750 NEEDED, 39999912 AVAILABLE
MEMORY USAGE BY T2WWT3: 10822442 NEEDED, 39999912 AVAILABLE
MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.17985375 WORDS
SUMMARY OF RESULTS
REFERENCE ENERGY: -294.6157430948
MBPT(2) ENERGY: -295.5116660328 CORR.E= -0.8959229380
CCSD ENERGY: -295.5248440201 CORR.E= -0.9091009252
CCSD[T] ENERGY: -295.5693130530 CORR.E= -0.9535699581
CCSD(T) ENERGY: -295.5679912846 CORR.E= -0.9522481897
R-CCSD[T] ENERGY: -295.5578922308 CORR.E= -0.9421491360
R-CCSD(T) ENERGY: -295.5568707452 CORR.E= -0.9411276503
CR-CCSD[T] ENERGY: -295.5543222037 CORR.E= -0.9385791089
CR-CCSD(T) ENERGY: -295.5533583992 CORR.E= -0.9376153043
R-CCSD[T] DENOMINATOR 1.3455806495
R-CCSD(T) DENOMINATOR 1.3472268670
CCSD(TQ),B ENERGY: -295.5686908730 CORR.E= -0.9529477782
R1-CCSD(TQ),A ENERGY: -295.5562110279 CORR.E= -0.9404679331
R1-CCSD(TQ),B ENERGY: -295.5562385916 CORR.E= -0.9404954968
R2-CCSD(TQ),A ENERGY: -295.5570183181 CORR.E= -0.9412752232
R2-CCSD(TQ),B ENERGY: -295.5567022411 CORR.E= -0.9409591463
CR-CCSD(TQ),A ENERGY: -295.5570211657 CORR.E= -0.9412780709
CR-CCSD(TQ),B ENERGY: -295.5567570668 CORR.E= -0.9410139720
CCSD(TQ),A DENOMINATOR 1.3943019052
CCSD(TQ),B DENOMINATOR 1.3966380413
THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -295.5567570668
..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
STEP CPU TIME = 834.57 TOTAL CPU TIME = 884.6 ( 14.7 MIN)
TOTAL WALL CLOCK TIME= 891.4 SECONDS, CPU UTILIZATION IS 99.23%
28817346 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:27:16 2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 842.383 + 42.242 = 884.626
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node compute-1-3.local were:
-rw-rw-r-- 1 scemama scemama 153893 Jul 26 16:12 /state/partition1/1174829/tetrazine.dat
-rw-rw-r-- 1 scemama scemama 914 Jul 26 16:12 /state/partition1/1174829/tetrazine.F05
-rw-rw-r-- 1 scemama scemama 75426704 Jul 26 16:12 /state/partition1/1174829/tetrazine.F08
-rw-rw-r-- 1 scemama scemama 12092408 Jul 26 16:12 /state/partition1/1174829/tetrazine.F09
-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:27 /state/partition1/1174829/tetrazine.F10
-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:21 /state/partition1/1174829/tetrazine.F41
-rw-rw-r-- 1 scemama scemama 42632 Jul 26 16:21 /state/partition1/1174829/tetrazine.F42
-rw-rw-r-- 1 scemama scemama 4316490000 Jul 26 16:26 /state/partition1/1174829/tetrazine.F43
-rw-rw-r-- 1 scemama scemama 59651200 Jul 26 16:21 /state/partition1/1174829/tetrazine.F61
-rw-rw-r-- 1 scemama scemama 2849792 Jul 26 16:13 /state/partition1/1174829/tetrazine.F70
-rw-rw-r-- 1 scemama scemama 96009600 Jul 26 16:13 /state/partition1/1174829/tetrazine.F71
-rw-rw-r-- 1 scemama scemama 697118464 Jul 26 16:12 /state/partition1/1174829/tetrazine.F72
-rw-rw-r-- 1 scemama scemama 35040 Jul 26 16:13 /state/partition1/1174829/tetrazine.F73
-rw-rw-r-- 1 scemama scemama 67145400 Jul 26 16:13 /state/partition1/1174829/tetrazine.F74
-rw-rw-r-- 1 scemama scemama 4139140880 Jul 26 16:14 /state/partition1/1174829/tetrazine.F75
-rw-rw-r-- 1 scemama scemama 7884000 Jul 26 16:14 /state/partition1/1174829/tetrazine.F76
-rw-rw-r-- 1 scemama scemama 186728160 Jul 26 16:14 /state/partition1/1174829/tetrazine.F77
-rw-rw-r-- 1 scemama scemama 76737600 Jul 26 16:21 /state/partition1/1174829/tetrazine.F79
-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:13 /state/partition1/1174829/tetrazine.F85
-rw-rw-r-- 1 scemama scemama 227185928 Jul 26 16:21 /state/partition1/1174829/tetrazine.F86
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