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H2O-C2V.gamout
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818 lines (726 loc) · 42.8 KB
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----- GAMESS execution script 'rungms' -----
This job is running on host d12chas532.crc.nd.edu
under operating system Linux at Sun Sep 15 09:09:50 EDT 2019
SGE has assigned the following compute nodes to this run:
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda2 1949705068 53167844 1896537224 3% /
GAMESS temporary binary files will be written to /tmp/446124.1.debug
GAMESS supplementary output files will be written to /afs/crc.nd.edu/user/w/wschnei1/scr
Copying input file H2O-C2V.inp to your run's scratch directory...
reading your own /afs/crc.nd.edu/user/w/wschnei1/.gmsrc
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/afs/crc.nd.edu/x86_64_linux/g/gamess/nov-2017/gamess/gamess.00.x H2O-C2V
******************************************************
* GAMESS VERSION = 11 NOV 2017 (R3) *
* 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, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG,
KURT GLAESEMANN, ANASTASIA GUININA,
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
MIKE PAK, BUU PHAM,
SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK LEANG, 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, JUNJI SEINO,
YUYA NAKAJIMA, 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: Jimmy Kromann, CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV
EXECUTION OF GAMESS BEGUN Sun Sep 15 09:09:51 2019
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro
INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>Title
INPUT CARD>CNV 2
INPUT CARD>
INPUT CARD>O 8.0 -0.89600 3.13196 0.00000
INPUT CARD>H 1.0 0.07400 3.13196 0.00000
INPUT CARD>H 1.0 -1.21933 3.71670 0.70316
INPUT CARD> $END
1000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 3 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
Title
THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 2
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
O 8.0 1.6931944850 -5.9185462045 0.0000000000
O 8.0 -1.6931944850 -5.9185462045 0.0000000000
O 8.0 1.6931944850 5.9185462045 0.0000000000
O 8.0 -1.6931944850 5.9185462045 0.0000000000
H 1.0 -0.1398397231 -5.9185462045 0.0000000000
H 1.0 0.1398397231 -5.9185462045 0.0000000000
H 1.0 -0.1398397231 5.9185462045 0.0000000000
H 1.0 0.1398397231 5.9185462045 0.0000000000
H 1.0 2.3041995886 -7.0235445786 1.3287797255
H 1.0 -2.3041995886 -7.0235445786 1.3287797255
H 1.0 2.3041995886 7.0235445786 1.3287797255
H 1.0 -2.3041995886 7.0235445786 1.3287797255
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 O 2 O 3 O 4 O 5 H
1 O 0.0000000 1.7920000 * 6.2639200 6.5152097 0.9700000 *
2 O 1.7920000 * 0.0000000 6.5152097 6.2639200 0.8220000 *
3 O 6.2639200 6.5152097 0.0000000 1.7920000 * 6.3385798
4 O 6.5152097 6.2639200 1.7920000 * 0.0000000 6.3176244
5 H 0.9700000 * 0.8220000 * 6.3385798 6.3176244 0.0000000
6 H 0.8220000 * 0.9700000 * 6.3176244 6.3385798 0.1480000 *
7 H 6.3385798 6.3176244 0.9700000 * 0.8220000 * 6.2639200
8 H 6.3176244 6.3385798 0.8220000 * 0.9700000 * 6.2656682
9 H 0.9699985 * 2.3045555 * 6.8922507 7.2023051 1.5840004 *
10 H 2.3045555 * 0.9699985 * 7.2023051 6.8922507 1.4656520 *
11 H 6.8922507 7.2023051 0.9699985 * 2.3045555 * 7.0050896
12 H 7.2023051 6.8922507 2.3045555 * 0.9699985 * 6.9792807
6 H 7 H 8 H 9 H 10 H
1 O 0.8220000 * 6.3385798 6.3176244 0.9699985 * 2.3045555 *
2 O 0.9700000 * 6.3176244 6.3385798 2.3045555 * 0.9699985 *
3 O 6.3176244 0.9700000 * 0.8220000 * 6.8922507 7.2023051
4 O 6.3385798 0.8220000 * 0.9700000 * 7.2023051 6.8922507
5 H 0.1480000 * 6.2639200 6.2656682 1.5840004 * 1.4656520 *
6 H 0.0000000 6.2656682 6.2639200 1.4656520 * 1.5840004 *
7 H 6.2656682 0.0000000 0.1480000 * 7.0050896 6.9792807
8 H 6.2639200 0.1480000 * 0.0000000 6.9792807 7.0050896
9 H 1.4656520 * 7.0050896 6.9792807 0.0000000 2.4386600 *
10 H 1.5840004 * 6.9792807 7.0050896 2.4386600 * 0.0000000
11 H 6.9792807 1.5840004 * 1.4656520 * 7.4334000 7.8232026
12 H 7.0050896 1.4656520 * 1.5840004 * 7.8232026 7.4334000
11 H 12 H
1 O 6.8922507 7.2023051
2 O 7.2023051 6.8922507
3 O 0.9699985 * 2.3045555 *
4 O 2.3045555 * 0.9699985 *
5 H 7.0050896 6.9792807
6 H 6.9792807 7.0050896
7 H 1.5840004 * 1.4656520 *
8 H 1.4656520 * 1.5840004 *
9 H 7.4334000 7.8232026
10 H 7.8232026 7.4334000
11 H 0.0000000 2.4386600 *
12 H 2.4386600 * 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)
O
7 S 1 130.7093214 0.154328967295
7 S 2 23.8088661 0.535328142282
7 S 3 6.4436083 0.444634542185
8 L 4 5.0331513 -0.099967229187 0.155916274999
8 L 5 1.1695961 0.399512826089 0.607683718598
8 L 6 0.3803890 0.700115468880 0.391957393099
H
12 S 7 3.4252509 0.154328967295
12 S 8 0.6239137 0.535328142282
12 S 9 0.1688554 0.444634542185
H
16 S 10 3.4252509 0.154328967295
16 S 11 0.6239137 0.535328142282
16 S 12 0.1688554 0.444634542185
TOTAL NUMBER OF BASIS SET SHELLS = 16
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 28
NUMBER OF ELECTRONS = 40
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 20
NUMBER OF OCCUPIED ORBITALS (BETA ) = 20
TOTAL NUMBER OF ATOMS = 12
THE NUCLEAR REPULSION ENERGY IS 143.6180453778
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE 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 = 30 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= 1000000 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= 1000000 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
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 28 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 CNV, NAXIS= 2, ORDER= 4
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1 = 7 A2 = 7 B1 = 7 B2 = 7
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 10.00%
********************
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= 0.2 SECONDS, CPU UTILIZATION IS 9.52%
-------------
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 16948 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
20 ORBITALS ARE OCCUPIED ( 4 CORE ORBITALS).
5=A1 6=B2 7=B1 8=A2 9=A1 10=B2 11=A1
12=B2 13=B1 14=A2 15=A1 16=B2 17=B1 18=A2
19=B1 20=A2 21=A1 22=B2 23=B1 24=A2 25=B1
26=A1 27=A2 28=B2
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 8.00%
----------------------
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 89492 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 370 INTEGRALS, T= 0.00
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 5
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 843
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 843
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 843
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 843
II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 2139
II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 2139
II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 2139
II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC = 2139
SCHWARZ INEQUALITY TEST SKIPPED 1334 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5165
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 15.38%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 143.6180453778
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-05
SOSCF WILL OPTIMIZE 160 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 36520 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -292.8810367101 -292.8810367101 1.530964693 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -293.7873345579 -0.9062978478 0.191320753 0.061358750
3 2 0 -293.8246684745 -0.0373339166 0.061419277 0.014405406
4 3 0 -293.8270565332 -0.0023880586 0.005470018 0.000862283
5 4 0 -293.8270609787 -0.0000044455 0.000826731 0.000160670
6 5 0 -293.8270612288 -0.0000002502 0.000084744 0.000028371
7 6 0 -293.8270612358 -0.0000000069 0.000050641 0.000010859
8 7 0 -293.8270612368 -0.0000000010 0.000001146 0.000001026
9 8 0 -293.8270612368 -0.0000000000 0.000000725 0.000000185
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -293.8270612368 AFTER 9 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-20.2129 -20.2129 -20.2126 -20.2126 -1.7327
B2 A1 A2 B1 A1
1 O 1 S 0.496716 0.496716 0.496849 0.496849 -0.080624
2 O 1 S 0.016877 0.016877 0.016377 0.016377 0.199165
3 O 1 X -0.003546 -0.003546 -0.003302 -0.003302 -0.097071
4 O 1 Y -0.000931 -0.000931 -0.001050 -0.001050 -0.021105
5 O 1 Z 0.001119 0.001119 0.001262 0.001262 0.025307
6 O 2 S 0.496716 0.496716 -0.496849 -0.496849 -0.080624
7 O 2 S 0.016877 0.016877 -0.016377 -0.016377 0.199165
8 O 2 X 0.003546 0.003546 -0.003302 -0.003302 0.097071
9 O 2 Y -0.000931 -0.000931 0.001050 0.001050 -0.021105
10 O 2 Z 0.001119 0.001119 -0.001262 -0.001262 0.025307
11 O 3 S -0.496716 0.496716 -0.496849 0.496849 -0.080624
12 O 3 S -0.016877 0.016877 -0.016377 0.016377 0.199165
13 O 3 X 0.003546 -0.003546 0.003302 -0.003302 -0.097071
14 O 3 Y -0.000931 0.000931 -0.001050 0.001050 0.021105
15 O 3 Z -0.001119 0.001119 -0.001262 0.001262 0.025307
16 O 4 S -0.496716 0.496716 0.496849 -0.496849 -0.080624
17 O 4 S -0.016877 0.016877 0.016377 -0.016377 0.199165
18 O 4 X -0.003546 0.003546 0.003302 -0.003302 0.097071
19 O 4 Y -0.000931 0.000931 0.001050 -0.001050 0.021105
20 O 4 Z -0.001119 0.001119 0.001262 -0.001262 0.025307
21 H 5 S -0.006033 -0.006033 0.029913 0.029912 0.204626
22 H 6 S -0.006033 -0.006033 -0.029913 -0.029912 0.204626
23 H 7 S 0.006033 -0.006033 -0.029913 0.029912 0.204626
24 H 8 S 0.006033 -0.006033 0.029913 -0.029912 0.204626
25 H 9 S -0.002418 -0.002418 -0.002958 -0.002958 -0.006979
26 H 10 S -0.002418 -0.002418 0.002958 0.002958 -0.006979
27 H 11 S 0.002418 -0.002418 0.002958 -0.002958 -0.006979
28 H 12 S 0.002418 -0.002418 -0.002958 0.002958 -0.006979
6 7 8 9 10
-1.7327 -1.2569 -1.2569 -0.8849 -0.8849
B2 B1 A2 A1 B2
1 O 1 S -0.080624 -0.126368 -0.126368 -0.070832 -0.070832
2 O 1 S 0.199165 0.454417 0.454417 0.328869 0.328868
3 O 1 X -0.097071 -0.060168 -0.060168 0.180593 0.180594
4 O 1 Y -0.021105 -0.036958 -0.036958 -0.071808 -0.071808
5 O 1 Z 0.025307 0.044318 0.044318 0.086250 0.086250
6 O 2 S -0.080624 0.126368 0.126368 -0.070832 -0.070832
7 O 2 S 0.199165 -0.454417 -0.454417 0.328869 0.328868
8 O 2 X 0.097071 -0.060168 -0.060168 -0.180593 -0.180594
9 O 2 Y -0.021105 0.036958 0.036958 -0.071808 -0.071808
10 O 2 Z 0.025307 -0.044318 -0.044318 0.086250 0.086250
11 O 3 S 0.080624 -0.126368 0.126368 -0.070832 0.070832
12 O 3 S -0.199165 0.454417 -0.454417 0.328869 -0.328868
13 O 3 X 0.097071 -0.060168 0.060168 0.180593 -0.180594
14 O 3 Y -0.021105 0.036958 -0.036958 0.071808 -0.071808
15 O 3 Z -0.025307 0.044318 -0.044318 0.086250 -0.086250
16 O 4 S 0.080624 0.126368 -0.126368 -0.070832 0.070832
17 O 4 S -0.199165 -0.454417 0.454417 0.328869 -0.328868
18 O 4 X -0.097071 -0.060168 0.060168 -0.180593 0.180594
19 O 4 Y -0.021105 -0.036958 0.036958 0.071808 -0.071808
20 O 4 Z -0.025307 -0.044318 0.044318 0.086250 -0.086250
21 H 5 S 0.204626 -0.263263 -0.263263 -0.186877 -0.186876
22 H 6 S 0.204626 0.263263 0.263263 -0.186877 -0.186876
23 H 7 S -0.204626 -0.263263 0.263263 -0.186877 0.186876
24 H 8 S -0.204626 0.263263 -0.263263 -0.186877 0.186876
25 H 9 S -0.006979 0.086133 0.086133 0.211044 0.211044
26 H 10 S -0.006979 -0.086133 -0.086133 0.211044 0.211044
27 H 11 S 0.006979 0.086133 -0.086133 0.211044 -0.211044
28 H 12 S 0.006979 -0.086133 0.086133 0.211044 -0.211044
11 12 13 14 15
-0.5438 -0.5438 -0.5314 -0.5314 -0.4740
B1 A2 A1 B2 B2
1 O 1 S 0.040255 0.040255 -0.058182 -0.058182 -0.000093
2 O 1 S -0.195390 -0.195390 0.294510 0.294510 0.000446
3 O 1 X 0.175507 0.175507 0.147393 0.147393 0.000218
4 O 1 Y -0.193010 -0.193010 0.229759 0.229760 0.379033
5 O 1 Z 0.232380 0.232380 -0.277326 -0.277326 0.314586
6 O 2 S -0.040255 -0.040255 -0.058182 -0.058182 -0.000093
7 O 2 S 0.195390 0.195390 0.294510 0.294510 0.000446
8 O 2 X 0.175507 0.175507 -0.147393 -0.147393 -0.000218
9 O 2 Y 0.193010 0.193010 0.229759 0.229760 0.379033
10 O 2 Z -0.232380 -0.232380 -0.277326 -0.277326 0.314586
11 O 3 S 0.040255 -0.040255 -0.058182 0.058182 0.000093
12 O 3 S -0.195390 0.195390 0.294510 -0.294510 -0.000446
13 O 3 X 0.175507 -0.175507 0.147393 -0.147393 -0.000218
14 O 3 Y 0.193010 -0.193010 -0.229759 0.229760 0.379033
15 O 3 Z 0.232380 -0.232380 -0.277326 0.277326 -0.314586
16 O 4 S -0.040255 0.040255 -0.058182 0.058182 0.000093
17 O 4 S 0.195390 -0.195390 0.294510 -0.294510 -0.000446
18 O 4 X 0.175507 -0.175507 -0.147393 0.147393 0.000218
19 O 4 Y -0.193010 0.193010 -0.229759 0.229760 0.379033
20 O 4 Z -0.232380 0.232380 -0.277326 0.277326 -0.314586
21 H 5 S 0.283262 0.283262 -0.054977 -0.054976 -0.000071
22 H 6 S -0.283262 -0.283262 -0.054977 -0.054976 -0.000071
23 H 7 S 0.283262 -0.283262 -0.054977 0.054976 0.000071
24 H 8 S -0.283262 0.283262 -0.054977 0.054976 0.000071
25 H 9 S 0.270133 0.270133 -0.149323 -0.149323 -0.000167
26 H 10 S -0.270133 -0.270133 -0.149323 -0.149323 -0.000167
27 H 11 S 0.270133 -0.270133 -0.149323 0.149323 0.000167
28 H 12 S -0.270133 0.270133 -0.149323 0.149323 0.000167
16 17 18 19 20
-0.4740 -0.3934 -0.3934 -0.3656 -0.3656
A1 B1 A2 A2 B1
1 O 1 S -0.000093 -0.000014 -0.000014 -0.014014 -0.014014
2 O 1 S 0.000447 0.000038 0.000038 0.071388 0.071388
3 O 1 X 0.000218 -0.000675 -0.000675 0.446847 0.446847
4 O 1 Y 0.379033 0.390274 0.390274 0.153912 0.153912
5 O 1 Z 0.314586 0.324834 0.324834 -0.184011 -0.184011
6 O 2 S -0.000093 0.000014 0.000014 0.014014 0.014014
7 O 2 S 0.000447 -0.000038 -0.000038 -0.071388 -0.071388
8 O 2 X -0.000218 -0.000675 -0.000675 0.446847 0.446847
9 O 2 Y 0.379033 -0.390274 -0.390274 -0.153912 -0.153912
10 O 2 Z 0.314586 -0.324834 -0.324834 0.184011 0.184011
11 O 3 S -0.000093 -0.000014 0.000014 0.014014 -0.014014
12 O 3 S 0.000447 0.000038 -0.000038 -0.071388 0.071388
13 O 3 X 0.000218 -0.000675 0.000675 -0.446847 0.446847
14 O 3 Y -0.379033 -0.390274 0.390274 0.153912 -0.153912
15 O 3 Z 0.314586 0.324834 -0.324834 0.184011 -0.184011
16 O 4 S -0.000093 0.000014 -0.000014 -0.014014 0.014014
17 O 4 S 0.000447 -0.000038 0.000038 0.071388 -0.071388
18 O 4 X -0.000218 -0.000675 0.000675 -0.446847 0.446847
19 O 4 Y -0.379033 0.390274 -0.390274 -0.153912 0.153912
20 O 4 Z 0.314586 -0.324834 0.324834 -0.184011 0.184011
21 H 5 S -0.000071 -0.000558 -0.000558 0.292296 0.292296
22 H 6 S -0.000071 0.000558 0.000558 -0.292296 -0.292296
23 H 7 S -0.000071 -0.000558 0.000558 -0.292296 0.292296
24 H 8 S -0.000071 0.000558 -0.000558 0.292296 -0.292296
25 H 9 S -0.000167 -0.000102 -0.000102 0.019811 0.019811
26 H 10 S -0.000167 0.000102 0.000102 -0.019811 -0.019811
27 H 11 S -0.000167 -0.000102 0.000102 -0.019811 0.019811
28 H 12 S -0.000167 0.000102 -0.000102 0.019811 -0.019811
21 22 23 24 25
0.5785 0.5785 0.6712 0.6712 1.0510
A1 B2 B1 A2 A1
1 O 1 S 0.066432 0.066432 0.045121 0.045121 0.060673
2 O 1 S -0.457955 -0.457950 -0.305304 -0.305304 -0.519242
3 O 1 X 0.003094 0.003086 -0.192663 -0.192663 0.619427
4 O 1 Y 0.239924 0.239925 0.255015 0.255015 -0.074024
5 O 1 Z -0.288525 -0.288526 -0.306669 -0.306669 0.089009
6 O 2 S 0.066432 0.066432 -0.045121 -0.045121 0.060673
7 O 2 S -0.457955 -0.457950 0.305304 0.305304 -0.519242
8 O 2 X -0.003094 -0.003086 -0.192663 -0.192663 -0.619427
9 O 2 Y 0.239924 0.239925 -0.255015 -0.255015 -0.074024
10 O 2 Z -0.288525 -0.288526 0.306669 0.306669 0.089009
11 O 3 S 0.066432 -0.066432 0.045121 -0.045121 0.060673
12 O 3 S -0.457955 0.457950 -0.305304 0.305304 -0.519242
13 O 3 X 0.003094 -0.003086 -0.192663 0.192663 0.619427
14 O 3 Y -0.239924 0.239925 -0.255015 0.255015 0.074024
15 O 3 Z -0.288525 0.288526 -0.306669 0.306669 0.089009
16 O 4 S 0.066432 -0.066432 -0.045121 0.045121 0.060673
17 O 4 S -0.457955 0.457950 0.305304 -0.305304 -0.519242
18 O 4 X -0.003094 0.003086 -0.192663 0.192663 -0.619427
19 O 4 Y -0.239924 0.239925 0.255015 -0.255015 0.074024
20 O 4 Z -0.288525 0.288526 0.306669 -0.306669 0.089009
21 H 5 S 0.141809 0.141802 -0.067139 -0.067138 0.636411
22 H 6 S 0.141809 0.141802 0.067139 0.067138 0.636411
23 H 7 S 0.141809 -0.141802 -0.067139 0.067138 0.636411
24 H 8 S 0.141809 -0.141802 0.067139 -0.067138 0.636411
25 H 9 S 0.542260 0.542262 0.578683 0.578683 -0.178865
26 H 10 S 0.542260 0.542262 -0.578683 -0.578683 -0.178865
27 H 11 S 0.542260 -0.542262 0.578683 -0.578683 -0.178865
28 H 12 S 0.542260 -0.542262 -0.578683 0.578683 -0.178865
26 27 28
1.0510 5.1011 5.1012
B2 B1 A2
1 O 1 S 0.060674 -0.044477 -0.044477
2 O 1 S -0.519252 0.860780 0.860781
3 O 1 X 0.619428 -0.531519 -0.531520
4 O 1 Y -0.074021 0.013986 0.013986
5 O 1 Z 0.089005 -0.016816 -0.016816
6 O 2 S 0.060674 0.044477 0.044477
7 O 2 S -0.519252 -0.860780 -0.860781
8 O 2 X -0.619428 -0.531519 -0.531520
9 O 2 Y -0.074021 -0.013986 -0.013986
10 O 2 Z 0.089005 0.016816 0.016816
11 O 3 S -0.060674 -0.044477 0.044477
12 O 3 S 0.519252 0.860780 -0.860781
13 O 3 X -0.619428 -0.531519 0.531520
14 O 3 Y -0.074021 -0.013986 0.013986
15 O 3 Z -0.089005 -0.016816 0.016816
16 O 4 S -0.060674 0.044477 -0.044477
17 O 4 S 0.519252 -0.860780 0.860781
18 O 4 X 0.619428 -0.531519 0.531520
19 O 4 Y -0.074021 0.013986 -0.013986
20 O 4 Z -0.089005 0.016816 -0.016816
21 H 5 S 0.636418 7.351445 7.351460
22 H 6 S 0.636418 -7.351445 -7.351460
23 H 7 S -0.636418 7.351445 -7.351460
24 H 8 S -0.636418 -7.351445 7.351460
25 H 9 S -0.178859 0.047852 0.047852
26 H 10 S -0.178859 -0.047852 -0.047852
27 H 11 S 0.178859 0.047852 -0.047852
28 H 12 S 0.178859 -0.047852 0.047852
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 14.29%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -688.4578787353
TWO ELECTRON ENERGY = 251.0127721208
NUCLEAR REPULSION ENERGY = 143.6180453778
------------------
TOTAL ENERGY = -293.8270612368
ELECTRON-ELECTRON POTENTIAL ENERGY = 251.0127721208
NUCLEUS-ELECTRON POTENTIAL ENERGY = -991.2073450557
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 143.6180453778
------------------
TOTAL POTENTIAL ENERGY = -596.5765275572
TOTAL KINETIC ENERGY = 302.7494663204
VIRIAL RATIO (V/T) = 1.9705287504
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.500992 0.500992 0.500875 0.500875 0.225470
2 0.500992 0.500992 0.500875 0.500875 0.225470
3 0.500992 0.500992 0.500875 0.500875 0.225470
4 0.500992 0.500992 0.500875 0.500875 0.225470
5 -0.000845 -0.000845 -0.000710 -0.000710 0.277252
6 -0.000845 -0.000845 -0.000710 -0.000710 0.277252
7 -0.000845 -0.000845 -0.000710 -0.000710 0.277252
8 -0.000845 -0.000845 -0.000710 -0.000710 0.277252
9 -0.000147 -0.000147 -0.000165 -0.000165 -0.002722
10 -0.000147 -0.000147 -0.000165 -0.000165 -0.002722
11 -0.000147 -0.000147 -0.000165 -0.000165 -0.002722
12 -0.000147 -0.000147 -0.000165 -0.000165 -0.002722
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.225470 0.421359 0.421359 0.320660 0.320660
2 0.225470 0.421359 0.421359 0.320660 0.320660
3 0.225470 0.421359 0.421359 0.320660 0.320660
4 0.225470 0.421359 0.421359 0.320660 0.320660
5 0.277252 0.028722 0.028722 0.031048 0.031047
6 0.277252 0.028722 0.028722 0.031048 0.031047
7 0.277252 0.028722 0.028722 0.031048 0.031047
8 0.277252 0.028722 0.028722 0.031048 0.031047
9 -0.002722 0.049919 0.049919 0.148292 0.148292
10 -0.002722 0.049919 0.049919 0.148292 0.148292
11 -0.002722 0.049919 0.049919 0.148292 0.148292
12 -0.002722 0.049919 0.049919 0.148292 0.148292
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.327527 0.327527 0.449872 0.449872 0.500000
2 0.327527 0.327527 0.449872 0.449872 0.500000
3 0.327527 0.327527 0.449872 0.449872 0.500000
4 0.327527 0.327527 0.449872 0.449872 0.500000
5 0.011874 0.011874 0.000825 0.000825 -0.000000
6 0.011874 0.011874 0.000825 0.000825 -0.000000
7 0.011874 0.011874 0.000825 0.000825 -0.000000
8 0.011874 0.011874 0.000825 0.000825 -0.000000
9 0.160599 0.160599 0.049303 0.049303 0.000000
10 0.160599 0.160599 0.049303 0.049303 0.000000
11 0.160599 0.160599 0.049303 0.049303 0.000000
12 0.160599 0.160599 0.049303 0.049303 0.000000
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.500000 0.500000 0.500000 0.487989 0.487989
2 0.500000 0.500000 0.500000 0.487989 0.487989
3 0.500000 0.500000 0.500000 0.487989 0.487989
4 0.500000 0.500000 0.500000 0.487989 0.487989
5 -0.000000 0.000000 0.000000 0.010829 0.010829
6 -0.000000 0.000000 0.000000 0.010829 0.010829
7 -0.000000 0.000000 0.000000 0.010829 0.010829
8 -0.000000 0.000000 0.000000 0.010829 0.010829
9 0.000000 0.000000 0.000000 0.001182 0.001182
10 0.000000 0.000000 0.000000 0.001182 0.001182
11 0.000000 0.000000 0.000000 0.001182 0.001182
12 0.000000 0.000000 0.000000 0.001182 0.001182
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 1.99681 1.99570
2 O 1 S 1.72462 1.60722
3 O 1 X 1.33410 1.43601
4 O 1 Y 1.76043 1.76533
5 O 1 Z 1.65353 1.66063
6 O 2 S 1.99681 1.99570
7 O 2 S 1.72462 1.60722
8 O 2 X 1.33410 1.43601
9 O 2 Y 1.76043 1.76533
10 O 2 Z 1.65353 1.66063
11 O 3 S 1.99681 1.99570
12 O 3 S 1.72462 1.60722
13 O 3 X 1.33410 1.43601
14 O 3 Y 1.76043 1.76533
15 O 3 Z 1.65353 1.66063
16 O 4 S 1.99681 1.99570
17 O 4 S 1.72462 1.60722
18 O 4 X 1.33410 1.43601
19 O 4 Y 1.76043 1.76533
20 O 4 Z 1.65353 1.66063
21 H 5 S 0.71799 0.67266
22 H 6 S 0.71799 0.67266
23 H 7 S 0.71799 0.67266
24 H 8 S 0.71799 0.67266
25 H 9 S 0.81252 0.86245
26 H 10 S 0.81252 0.86245
27 H 11 S 0.81252 0.86245
28 H 12 S 0.81252 0.86245
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 8.2188373
2 -0.1912128 8.2188373
3 -0.0000000 0.0000000 8.2188373
4 0.0000000 -0.0000000 -0.1912128 8.2188373
5 -0.5537477 0.6957644 -0.0000000 0.0000000 1.2629207
6 0.6957644 -0.5537477 0.0000000 -0.0000000 -0.6119749
7 -0.0000000 0.0000000 -0.5537477 0.6957644 0.0000000
8 0.0000000 -0.0000000 0.6957644 -0.5537477 0.0000000
9 0.2885620 0.0112863 0.0000000 0.0000000 0.0244658
10 0.0112863 0.2885620 0.0000000 0.0000000 -0.0994395
11 0.0000000 0.0000000 0.2885620 0.0112863 -0.0000000
12 0.0000000 0.0000000 0.0112863 0.2885620 -0.0000000
6 7 8 9 10
6 1.2629207
7 0.0000000 1.2629207
8 0.0000000 -0.6119749 1.2629207
9 -0.0994395 -0.0000000 -0.0000000 0.5907337
10 0.0244658 -0.0000000 -0.0000000 -0.0030863 0.5907337
11 -0.0000000 0.0244658 -0.0994395 -0.0000000 -0.0000000
12 -0.0000000 -0.0994395 0.0244658 -0.0000000 -0.0000000
11 12
11 0.5907337
12 -0.0030863 0.5907337
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.469489 -0.469489 8.464894 -0.464894
2 O 8.469489 -0.469489 8.464894 -0.464894
3 O 8.469489 -0.469489 8.464894 -0.464894
4 O 8.469489 -0.469489 8.464894 -0.464894
5 H 0.717989 0.282011 0.672659 0.327341
6 H 0.717989 0.282011 0.672659 0.327341
7 H 0.717989 0.282011 0.672659 0.327341
8 H 0.717989 0.282011 0.672659 0.327341
9 H 0.812522 0.187478 0.862447 0.137553
10 H 0.812522 0.187478 0.862447 0.137553
11 H 0.812522 0.187478 0.862447 0.137553
12 H 0.812522 0.187478 0.862447 0.137553
-------------------------------
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 1.792 0.260 1 5 0.970 -0.138 1 6 0.822 0.781
1 9 0.970 0.947 2 5 0.822 0.781 2 6 0.970 -0.138
2 10 0.970 0.947 3 4 1.792 0.260 3 7 0.970 -0.138
3 8 0.822 0.781 3 11 0.970 0.947 4 7 0.822 0.781
4 8 0.970 -0.138 4 12 0.970 0.947 5 6 0.148 0.265
7 8 0.148 0.265
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 O 1.854 1.854 0.000
2 O 1.854 1.854 0.000
3 O 1.854 1.854 0.000
4 O 1.854 1.854 0.000
5 H 0.920 0.920 -0.000
6 H 0.920 0.920 -0.000
7 H 0.920 0.920 0.000
8 H 0.920 0.920 0.000
9 H 0.965 0.965 -0.000
10 H 0.965 0.965 -0.000
11 H 0.965 0.965 -0.000
12 H 0.965 0.965 -0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.074355 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
-0.000000 0.000000 4.406523 4.406523
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 13.33%
580000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Sun Sep 15 09:09:51 2019
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 0.27 + 0.30 = 0.57
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node d12chas532.crc.nd.edu were:
-rw-r--r-- 1 wschnei1 campus 14126 Sep 15 09:09 /scratch365/wschnei1/H2O-C2V.F07
Sun Sep 15 09:09:54 EDT 2019
0.424u 0.336s 0:04.17 17.9% 0+0k 96+48io 2pf+0w