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----- GAMESS execution script 'rungms' -----
This job is running on host firzens
under operating system Linux at Mon Aug 14 12:30:22 IST 2017
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda11 254243428 112975168 128330380 47% /
GAMESS temporary binary files will be written to /scr/sagar
GAMESS supplementary output files will be written to /home/sagar/gamess/scratch
Copying input file water_ccd.inp to your run's scratch directory...
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/home/sagar/gamess/gamess.02.x water_ccd
******************************************************
* GAMESS VERSION = 20 APR 2017 (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 LINUX 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 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 Mon Aug 14 12:30:23 2017
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $contrl scftyp=rhf cctyp=ccd runtyp=energy exetyp=run
INPUT CARD> units=angs
INPUT CARD> AIMPAC=.t. $end
INPUT CARD> $basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $end
INPUT CARD> $data
INPUT CARD>water
INPUT CARD>C1
INPUT CARD> O 8 0.000000 0.000000 0.000000
INPUT CARD> H 1 0.990000 0.000000 0.000000
INPUT CARD> H 1 -0.272881 0.951649 0.000000
INPUT CARD> $end
INPUT CARD>
1000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=N31 IGAUSS= 6 POLAR=POPN31
NDFUNC= 1 NFFUNC= 0 DIFFSP= F
NPFUNC= 1 DIFFS= F BASNAM=
RUN TITLE
---------
water
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
O 8.0 0.0000000000 0.0000000000 0.0000000000
H 1.0 1.8708287278 0.0000000000 0.0000000000
H 1.0 -0.5156703173 1.7983558465 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 O 2 H 3 H
1 O 0.0000000 0.9900000 * 0.9899999 *
2 H 0.9900000 * 0.0000000 1.5812983 *
3 H 0.9899999 * 1.5812983 * 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
1 S 1 5484.6716600 0.001831074430
1 S 2 825.2349460 0.013950172200
1 S 3 188.0469580 0.068445078098
1 S 4 52.9645000 0.232714335992
1 S 5 16.8975704 0.470192897984
1 S 6 5.7996353 0.358520852987
2 L 7 15.5396162 -0.110777549525 0.070874268231
2 L 8 3.5999336 -0.148026262701 0.339752839147
2 L 9 1.0137618 1.130767015354 0.727158577316
3 L 10 0.2700058 1.000000000000 1.000000000000
4 D 11 0.8000000 1.000000000000
H
5 S 12 18.7311370 0.033494604338
5 S 13 2.8253944 0.234726953484
5 S 14 0.6401217 0.813757326146
6 S 15 0.1612778 1.000000000000
7 P 16 1.1000000 1.000000000000
H
8 S 17 18.7311370 0.033494604338
8 S 18 2.8253944 0.234726953484
8 S 19 0.6401217 0.813757326146
9 S 20 0.1612778 1.000000000000
10 P 21 1.1000000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 10
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 25
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8870072224
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =CCD 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= T 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 25 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= F
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 25
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00%
********************
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= 0.0 SECONDS, CPU UTILIZATION IS 0.00%
-------------
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 7030 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
2=A 3=A 4=A 5=A 6=A 7=A 8=A
9=A 10=A 11=A 12=A 13=A 14=A 15=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00%
----------------------
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 90451 WORDS OF MEMORY.
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 = 34
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1189
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1867
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 2713
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 5597
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 8283
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =11418
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 22444
2 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= 0.0 SECONDS, CPU UTILIZATION IS 66.67%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 8.8870072224
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-06
SOSCF WILL OPTIMIZE 100 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 35125 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -75.7661980728 -75.7661980728 0.240189063 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -76.0062933142 -0.2400952414 0.077760804 0.049932107
3 2 0 -76.0179975539 -0.0117042397 0.031512998 0.012081010
4 3 0 -76.0191281630 -0.0011306091 0.002575366 0.002057625
5 4 0 -76.0191554239 -0.0000272609 0.001730615 0.000947657
6 5 0 -76.0191610905 -0.0000056666 0.000503606 0.000398865
7 6 0 -76.0191613974 -0.0000003069 0.000046159 0.000046136
8 7 0 -76.0191614041 -0.0000000067 0.000023138 0.000009861
9 8 0 -76.0191614047 -0.0000000007 0.000004791 0.000002598
10 9 0 -76.0191614048 -0.0000000000 0.000000770 0.000000358
11 10 0 -76.0191614048 -0.0000000000 0.000000076 0.000000056
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= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -76.0191614048 AFTER 11 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-20.5655 -1.3229 -0.6887 -0.5599 -0.4943
A A A A A
1 O 1 S 0.994704 -0.211347 -0.000000 0.070899 0.000000
2 O 1 S 0.021002 0.477201 0.000000 -0.158078 0.000000
3 O 1 X 0.000858 0.046103 0.396612 0.332322 0.000000
4 O 1 Y 0.001138 0.061181 -0.298869 0.441006 0.000000
5 O 1 Z 0.000000 -0.000000 -0.000000 0.000000 0.639574
6 O 1 S 0.004102 0.435551 0.000000 -0.327468 0.000000
7 O 1 X -0.000177 0.020239 0.225600 0.236991 0.000000
8 O 1 Y -0.000235 0.026858 -0.170002 0.314498 0.000000
9 O 1 Z 0.000000 -0.000000 -0.000000 0.000000 0.500950
10 O 1 XX -0.003850 0.007959 0.027729 0.013716 0.000000
11 O 1 YY -0.003847 0.008233 -0.027729 0.023589 0.000000
12 O 1 ZZ -0.003852 0.001263 0.000000 -0.009240 0.000000
13 O 1 XY 0.000004 0.000553 0.009181 0.019879 0.000000
14 O 1 XZ 0.000000 -0.000000 -0.000000 0.000000 0.016007
15 O 1 YZ 0.000000 -0.000000 -0.000000 0.000000 0.021242
16 H 2 S 0.000152 0.135166 0.236617 0.144885 0.000000
17 H 2 S -0.000291 0.014605 0.138337 0.100261 0.000000
18 H 2 X 0.000309 -0.023830 -0.020408 -0.008629 0.000000
19 H 2 Y -0.000005 0.001992 -0.007293 0.013175 0.000000
20 H 2 Z 0.000000 -0.000000 -0.000000 0.000000 0.019545
21 H 3 S 0.000152 0.135166 -0.236617 0.144885 0.000000
22 H 3 S -0.000291 0.014605 -0.138337 0.100261 0.000000
23 H 3 X -0.000090 0.008483 0.001385 0.015043 0.000000
24 H 3 Y 0.000295 -0.022358 0.021627 -0.004663 0.000000
25 H 3 Z 0.000000 -0.000000 -0.000000 0.000000 0.019545
6 7 8 9 10
0.2049 0.2961 0.9956 1.0544 1.1316
A A A A A
1 O 1 S -0.099864 0.000000 0.000000 0.043318 -0.016301
2 O 1 S 0.061919 -0.000000 -0.000000 -0.268332 -0.879172
3 O 1 X 0.136332 0.270273 -0.147891 -0.270704 0.399012
4 O 1 Y 0.180918 -0.203665 0.111443 -0.359236 0.529507
5 O 1 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
6 O 1 S 1.352494 -0.000000 0.000000 0.460251 1.629835
7 O 1 X 0.306740 0.671858 -0.199511 0.151284 -0.490564
8 O 1 Y 0.407058 -0.506281 0.150343 0.200760 -0.651001
9 O 1 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
10 O 1 XX -0.047878 0.027219 0.226585 0.159845 -0.314577
11 O 1 YY -0.044657 -0.027219 -0.226585 0.097436 -0.327597
12 O 1 ZZ -0.068448 0.000000 -0.000000 -0.188440 -0.329188
13 O 1 XY 0.006486 0.009012 0.075023 -0.125658 -0.026215
14 O 1 XZ 0.000000 -0.000000 0.000000 -0.000000 -0.000000
15 O 1 YZ 0.000000 -0.000000 0.000000 -0.000000 -0.000000
16 H 2 S -0.063173 -0.058634 0.776958 0.696193 0.274635
17 H 2 S -1.016293 -1.341369 -0.691247 -0.622951 -0.277874
18 H 2 X 0.003162 0.013880 0.104017 0.172354 -0.061994
19 H 2 Y 0.000048 -0.003123 0.051756 -0.060610 -0.017688
20 H 2 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
21 H 3 S -0.063173 0.058634 -0.776958 0.696193 0.274635
22 H 3 S -1.016293 1.341369 0.691246 -0.622951 -0.277874
23 H 3 X -0.000825 0.006828 -0.021080 -0.105769 0.000085
24 H 3 Y 0.003053 -0.012482 -0.114253 0.148971 -0.064467
25 H 3 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
11 12 13 14 15
1.1696 1.2954 1.4034 1.7972 1.8287
A A A A A
1 O 1 S 0.000000 -0.000000 -0.080198 -0.000000 -0.027264
2 O 1 S 0.000000 0.000000 -1.358997 -0.000000 -0.294341
3 O 1 X 0.000000 -0.709070 -0.272020 -0.000000 -0.044997
4 O 1 Y 0.000000 0.534322 -0.360983 -0.000000 -0.059713
5 O 1 Z -0.962854 0.000000 -0.000000 0.000000 -0.000000
6 O 1 S 0.000000 -0.000000 3.393827 -0.000000 0.814010
7 O 1 X 0.000000 1.394689 0.636727 -0.000000 0.294790
8 O 1 Y 0.000000 -1.050974 0.844966 -0.000000 0.391200
9 O 1 Z 1.035539 0.000000 -0.000000 -0.000000 -0.000000
10 O 1 XX 0.000000 0.088852 -0.504023 -0.000000 -0.126627
11 O 1 YY 0.000000 -0.088852 -0.431657 -0.000000 -0.416108
12 O 1 ZZ 0.000000 0.000000 -0.298196 -0.000000 0.263424
13 O 1 XY 0.000000 0.029419 0.145707 -0.000000 -0.582860
14 O 1 XZ 0.008766 0.000000 -0.000000 0.536986 -0.000000
15 O 1 YZ 0.011633 0.000000 -0.000000 -0.404648 -0.000000
16 H 2 S 0.000000 -0.139312 -0.329371 -0.000000 -0.229050
17 H 2 S 0.000000 -0.883415 -0.728280 -0.000000 -0.130035
18 H 2 X 0.000000 0.205095 0.067600 -0.000000 -0.012958
19 H 2 Y 0.000000 -0.020412 0.099999 -0.000000 -0.314717
20 H 2 Z 0.000746 0.000000 -0.000000 0.361629 -0.000000
21 H 3 S 0.000000 0.139312 -0.329371 -0.000000 -0.229050
22 H 3 S 0.000000 0.883415 -0.728280 -0.000000 -0.130035
23 H 3 X 0.000000 0.076153 0.077492 -0.000000 -0.298954
24 H 3 Y 0.000000 -0.191524 0.092545 -0.000000 -0.099204
25 H 3 Z 0.000746 0.000000 -0.000000 -0.361629 -0.000000
16 17 18 19 20
1.9291 2.5245 2.5294 2.7415 2.9402
A A A A A
1 O 1 S -0.000000 -0.044720 0.000000 -0.000000 0.000000
2 O 1 S -0.000000 -0.528673 0.000002 -0.000000 0.000000
3 O 1 X -0.000000 -0.136680 -0.079612 0.288823 0.000000
4 O 1 Y -0.000000 -0.181380 0.059993 -0.217644 0.000000
5 O 1 Z -0.008268 0.000000 -0.000000 -0.000000 0.001618
6 O 1 S -0.000000 1.248596 -0.000004 0.000001 0.000000
7 O 1 X -0.000000 0.356004 0.437853 -0.314159 0.000000
8 O 1 Y -0.000000 0.472430 -0.329949 0.236736 0.000000
9 O 1 Z -0.202069 0.000000 -0.000000 -0.000000 -0.399445
10 O 1 XX -0.000000 0.324522 -0.023697 -0.645419 0.000000
11 O 1 YY -0.000000 0.201416 0.023696 0.645419 0.000000
12 O 1 ZZ -0.000000 -1.049779 0.000003 -0.000000 0.000000
13 O 1 XY -0.000000 -0.247869 -0.007845 -0.213702 0.000000
14 O 1 XZ 0.472118 0.000000 -0.000000 -0.000000 -0.431305
15 O 1 YZ 0.626522 0.000000 -0.000000 -0.000000 -0.572355
16 H 2 S -0.000000 -0.582693 -0.190960 0.487991 0.000000
17 H 2 S -0.000000 -0.064865 -0.075818 -0.204433 0.000000
18 H 2 X -0.000000 -0.234484 -0.063621 0.403201 0.000000
19 H 2 Y -0.000000 -0.056102 0.742230 0.093412 0.000000
20 H 2 Z 0.309219 0.000000 -0.000000 -0.000000 0.745173
21 H 3 S -0.000000 -0.582692 0.190964 -0.487992 0.000000
22 H 3 S -0.000000 -0.064865 0.075819 0.204433 0.000000
23 H 3 X -0.000000 0.010700 -0.731014 0.021344 0.000000
24 H 3 Y -0.000000 -0.240865 -0.143428 -0.413329 0.000000
25 H 3 Z 0.309220 0.000000 -0.000000 -0.000000 0.745166
21 22 23 24 25
2.9500 3.3141 3.6415 3.8760 4.0948
A A A A A
1 O 1 S -0.000000 0.011301 -0.229024 0.000000 -0.406100
2 O 1 S -0.000000 -0.140195 0.157098 -0.000000 0.282672
3 O 1 X -0.000000 -0.014081 0.251920 0.512165 -0.236168
4 O 1 Y -0.000000 -0.018686 0.334309 -0.385944 -0.313405
5 O 1 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
6 O 1 S -0.000000 0.189577 2.604579 -0.000001 2.622570
7 O 1 X -0.000000 0.270624 0.473159 1.034082 -0.043851
8 O 1 Y -0.000000 0.359130 0.627903 -0.779237 -0.058193
9 O 1 Z -0.000002 0.000000 0.000000 -0.000000 0.000000
10 O 1 XX -0.000000 -0.135814 -0.029399 1.206903 -1.782705
11 O 1 YY -0.000000 0.311784 -0.154928 -1.206903 -1.676677
12 O 1 ZZ -0.000000 -0.044389 -1.131163 0.000000 -1.174114
13 O 1 XY -0.000000 0.901220 -0.252746 0.399612 0.213484
14 O 1 XZ 0.697598 0.000000 0.000000 -0.000000 0.000000
15 O 1 YZ -0.525682 0.000000 0.000000 -0.000000 0.000000
16 H 2 S -0.000000 -0.087468 -0.759477 -1.117747 0.575994
17 H 2 S -0.000000 -0.067837 -0.523868 -0.489859 -0.286667
18 H 2 X -0.000000 -0.001484 0.899681 1.035997 -0.582085
19 H 2 Y -0.000000 -0.789216 -0.059776 0.036970 -0.045196
20 H 2 Z -0.693733 0.000000 0.000000 -0.000000 0.000000
21 H 3 S -0.000000 -0.087468 -0.759477 1.117748 0.575994
22 H 3 S -0.000000 -0.067837 -0.523868 0.489859 -0.286667
23 H 3 X -0.000000 -0.758234 -0.305446 0.250022 0.116999
24 H 3 Y -0.000000 -0.218964 0.848352 -1.006055 -0.571993
25 H 3 Z 0.693740 0.000000 0.000000 -0.000000 0.000000
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 1.99543 1.97763
2 O 1 S 0.90152 0.69606
3 O 1 X 0.83435 0.75922
4 O 1 Y 0.87554 0.80693
5 O 1 Z 1.14581 1.11476
6 O 1 S 0.90673 0.47765
7 O 1 X 0.55445 0.61780
8 O 1 Y 0.60495 0.65890
9 O 1 Z 0.83362 0.82762
10 O 1 XX 0.01430 0.18570
11 O 1 YY 0.01253 0.18223
12 O 1 ZZ 0.00468 0.16877
13 O 1 XY 0.00099 0.00165
14 O 1 XZ 0.00068 0.00031
15 O 1 YZ 0.00120 0.00055
16 H 2 S 0.46797 0.43315
17 H 2 S 0.15015 0.23256
18 H 2 X 0.02300 0.05053
19 H 2 Y 0.00614 0.01784
20 H 2 Z 0.00934 0.02838
21 H 3 S 0.46797 0.43274
22 H 3 S 0.15015 0.23254
23 H 3 X 0.00739 0.01997
24 H 3 Y 0.02175 0.04815
25 H 3 Z 0.00934 0.02838
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 8.0927547
2 0.2970144 0.3822864
3 0.2970144 -0.0226926 0.3822864
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.686784 -0.686784 8.475782 -0.475782
2 H 0.656608 0.343392 0.762449 0.237551
3 H 0.656608 0.343392 0.761769 0.238231
-------------------------------
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 0.990 0.875 1 3 0.990 0.875
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 O 1.750 1.750 0.000
2 H 0.875 0.875 0.000
3 H 0.875 0.875 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.075831 0.100631 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
1.314552 1.744469 0.000000 2.184312
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CCD
TOTAL NUMBER OF MOS = 25
NUMBER OF OCCUPIED MOS = 5
NUMBER OF FROZEN CORE MOS = 1
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 = 1
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 25
TOTAL NUMBER OF MOLECULAR ORBITALS = 25
TOTAL NUMBER OF ATOMIC ORBITALS = 25
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 = -61.2388629996
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 1000000
# OF WORDS NEEDED = 258177
CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 22315
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 57.14%
-----------------------
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:
CCD
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCD
THE AVAILABLE REPLICATED MEMORY IS 1000000 WORDS.
CONVERGENCE THRESHOLD: 1.0E-07
MAXIMUM NUMBER OF ITERATIONS: 30
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 198000 WORDS.
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 70000 WORDS.
22315 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
32 [IJ|KL] TYPE, 423 [AJ|KL] TYPE,
1102 [AB|IJ] TYPE, 1581 [IA|BJ] TYPE,
8167 [AB|CI] TYPE, 11010 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 55.56%
MEMORY REQUIRED FOR THE CCD ITERATIONS IS 67792 WORDS.
ITER: 1 CCD CORR. ENERGY: -0.2031895281 CONV.: -3.5035E-03
ITER: 2 CCD CORR. ENERGY: -0.2059188810 CONV.: -1.7508E-03
ITER: 3 CCD CORR. ENERGY: -0.2068257156 CONV.: -3.4129E-04
ITER: 4 CCD CORR. ENERGY: -0.2069928993 CONV.: -1.2368E-04
ITER: 5 CCD CORR. ENERGY: -0.2070104996 CONV.: 2.4520E-05
ITER: 6 CCD CORR. ENERGY: -0.2070123048 CONV.: 7.0991E-06
ITER: 7 CCD CORR. ENERGY: -0.2070121132 CONV.: 1.3757E-06
ITER: 8 CCD CORR. ENERGY: -0.2070122445 CONV.: -1.7461E-07
ITER: 9 CCD CORR. ENERGY: -0.2070122310 CONV.: 4.7908E-08
ITER: 10 CCD CORR. ENERGY: -0.2070122255 CONV.: 4.7908E-08
THE CCD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.1988645028
CCD CORRELATION ENERGY: -0.2070122255
....... DONE WITH CC AMPLITUDE ITERATIONS .......
STEP CPU TIME = 0.09 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 77.78%
SUMMARY OF RESULTS
REFERENCE ENERGY: -76.0191614048
MBPT(2) ENERGY: -76.2180259076 CORR.E= -0.1988645028
CCD ENERGY: -76.2261736303 CORR.E= -0.2070122255
THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
COUPLED-CLUSTER ENERGY E( CCD) = -76.2261736303
AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7
580000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 14 12:30:23 2017
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 0.128 + 0.24 = 0.152
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node firzens were:
-rw-r--r-- 1 sagar sagar 305 Aug 14 12:30 /scr/sagar/water_ccd.F05
-rw-rw-r-- 1 sagar sagar 360032 Aug 14 12:30 /scr/sagar/water_ccd.F08
-rw-rw-r-- 1 sagar sagar 362440 Aug 14 12:30 /scr/sagar/water_ccd.F09
-rw-rw-r-- 1 sagar sagar 1570560 Aug 14 12:30 /scr/sagar/water_ccd.F10
-rw-rw-r-- 1 sagar sagar 388608 Aug 14 12:30 /scr/sagar/water_ccd.F70
-rw-rw-r-- 1 sagar sagar 518400 Aug 14 12:30 /scr/sagar/water_ccd.F71
-rw-rw-r-- 1 sagar sagar 4032000 Aug 14 12:30 /scr/sagar/water_ccd.F72
-rw-rw-r-- 1 sagar sagar 1280 Aug 14 12:30 /scr/sagar/water_ccd.F73
-rw-rw-r-- 1 sagar sagar 102400 Aug 14 12:30 /scr/sagar/water_ccd.F74
-rw-rw-r-- 1 sagar sagar 0 Aug 14 12:30 /scr/sagar/water_ccd.F75
-rw-rw-r-- 1 sagar sagar 0 Aug 14 12:30 /scr/sagar/water_ccd.F76
-rw-rw-r-- 1 sagar sagar 0 Aug 14 12:30 /scr/sagar/water_ccd.F77
Mon Aug 14 12:30:26 IST 2017
0.084u 0.012s 0:03.32 2.7% 0+0k 0+24io 0pf+0w
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