Application Kernel Remote Runner (AKRR) Module 2.1.1
Example of appstdout from NWChem
===ExeBinSignature=== MD5: 0202e1df231e67fe703d707828cb721b /util/academic/gamess/11Nov2017R3/impi/gamess/gamess.01.x
===ExeBinSignature=== MD5: e1940558f29370193cc3079b71372f50 /util/academic/intel/18.0/compilers_and_libraries_2018.1.163/linux/mpi/intel64/lib/libmpi.so.12
===ExeBinSignature=== MD5: 0f65391c22de4d15744ea80ec857419a /util/academic/intel/18.0/compilers_and_libraries_2018.1.163/linux/mpi/intel64/lib/libmpifort.so.12
===ExeBinSignature=== MD5: 5928d7f9554dde0b45bc87ac09598ad0 /lib64/librt.so.1
===ExeBinSignature=== MD5: 23902bbccc0e350c1fdf09d070f3cd48 /lib64/libpthread.so.0
===ExeBinSignature=== MD5: 2705d15430ebce01274ef94967122bcb /lib64/libm.so.6
===ExeBinSignature=== MD5: a2737e5fc2c2059bd357ef6015c99262 /lib64/libc.so.6
===ExeBinSignature=== MD5: c8f2c137eee1a4581bc0be7b63d2c603 /lib64/libgcc_s.so.1
===ExeBinSignature=== MD5: bbb4814755042554781fce1b1da6fdb1 /lib64/libdl.so.2
Attempt to launch GAMESS: 0
----- GAMESS execution script 'rungms' -----
This job is running on host cpn-d15-13.cbls.ccr.buffalo.edu
under operating system Linux at Wed May 1 12:06:31 EDT 2019
SLURM has assigned the following compute nodes to this run:
cpn-d15-13.cbls.ccr.buffalo.edu
cpn-d15-14.cbls.ccr.buffalo.edu
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/md0 224736032 33568 224702464 1% /scratch
GAMESS temporary binary files will be written to /scratch/11369048
GAMESS supplementary output files will be written to /projects/ccrstaff/general/nikolays/huey/tmp/gamess.5esQ3XtNU
Copying input file c8h10-cct-mp2.inp to your run's scratch directory...
cp c8h10-cct-mp2.inp /scratch/11369048/c8h10-cct-mp2.F05
unset echo
Setting NNODES=2
setenv I_MPI_WAIT_MODE enable
setenv I_MPI_PIN disable
setenv I_MPI_DEBUG 0
setenv I_MPI_STATS 0
setenv I_MPI_SHM_LMT shm
setenv I_MPI_FABRICS tcp
unset echo
MPI kickoff will run GAMESS on 2 cores in 2 nodes.
The binary to be executed is /util/academic/gamess/11Nov2017R3/impi/gamess/gamess.01.x
MPI will run 2 compute processes and 2 data servers,
placing 8 of each process type onto each node.
The scratch disk space on each node is /scratch/11369048, with free space
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/md0 224736032 36548 224699484 1% /scratch
RUNGMS launching GAMESS with srun
NNODES=2
NPROCS=4
srun --overcommit --nodes=2 --ntasks=4 --ntasks-per-core=2 /util/academic/gamess/18Aug2016R1/impi/gamess/gamess.01.x
******************************************************
* GAMESS VERSION = 18 AUG 2016 (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 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
PARALLEL VERSION RUNNING ON 2 PROCESSORS IN 2 NODES.
EXECUTION OF GAMESS BEGUN Wed May 1 12:06:33 2019
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL COORD=UNIQUE UNITS=ANGS MAXIT=200 QMTTOL=1.e-5
INPUT CARD> MPLEVL=2 ICUT=20 ITOL=30 NPRINT=-5 ISPHER=1 $END
INPUT CARD> $SYSTEM MWORDS=100 MEMDDI=100 PARALL=.TRUE. $END
INPUT CARD> $SCF DIRSCF=.TRUE. DAMP=.TRUE. EXTRAP=.TRUE. $END
INPUT CARD> $BASIS GBASIS=CCT $END
INPUT CARD> $GUESS GUESS=MOREAD $END
INPUT CARD> $DATA
INPUT CARD>C8H10 poly4 appkernel
INPUT CARD>C1 1
INPUT CARD>H 1.0 0.00000 0.24400 -1.50072
INPUT CARD>H 1.0 0.00000 -0.24400 8.90972
INPUT CARD>C 6.0 0.00000 -0.32417 -0.58578
INPUT CARD>C 6.0 0.00000 0.32417 0.58578
INPUT CARD>H 1.0 0.00000 -1.40116 -0.59030
INPUT CARD>H 1.0 0.00000 1.40116 0.59030
INPUT CARD>C 6.0 0.00000 -0.32417 1.88388
INPUT CARD>C 6.0 0.00000 0.32417 3.05545
INPUT CARD>H 1.0 0.00000 -1.40116 1.87937
INPUT CARD>H 1.0 0.00000 1.40116 3.05996
INPUT CARD>C 6.0 0.00000 -0.32417 4.35355
INPUT CARD>C 6.0 0.00000 0.32417 5.52512
INPUT CARD>H 1.0 0.00000 -1.40116 4.34903
INPUT CARD>H 1.0 0.00000 1.40116 5.52963
INPUT CARD>C 6.0 0.00000 -0.32417 6.82321
INPUT CARD>C 6.0 0.00000 0.32417 7.99478
INPUT CARD>H 1.0 0.00000 -1.40116 6.81870
INPUT CARD>H 1.0 0.00000 1.40116 7.99930
INPUT CARD> $END
INPUT CARD> $DATA
INPUT CARD>--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Sep 13 11:10:07 2010
INPUT CARD>C8H10 poly4 appkernel
INPUT CARD>E(RHF)= -308.8078307750, E(NUC)= 298.6090226575, 11 ITERS
INPUT CARD> $VEC
INPUT CARD> 1 1 1.75614928E-05 4.08274012E-04-4.21546037E-05 0.00000000E+00 8.03148234E-06
INPUT CARD> 1 2-1.06362075E-05 0.00000000E+00-1.22640242E-04 9.47149974E-05 1.98085478E-05
INPUT CARD> 1 3 1.47755109E-05-6.38869046E-06 0.00000000E+00 0.00000000E+00 1.17026071E-06
INPUT CARD> 1 4 1.75695298E-05 4.08293599E-04-4.21720415E-05 0.00000000E+00-8.03067712E-06
INPUT CARD> 1 5 1.06380513E-05 0.00000000E+00 1.22674877E-04-9.46946087E-05 1.98144601E-05
INPUT CARD> 1 6 1.47818191E-05-6.39683771E-06 0.00000000E+00 0.00000000E+00 1.16750691E-06
INPUT CARD> 1 7 5.93566861E-03 2.02908544E-04 2.29329414E-04 8.33824094E-04 0.00000000E+00
INPUT CARD> 1 8-4.44309786E-05 3.55690576E-05 0.00000000E+00 7.23392976E-04 3.14830536E-04
INPUT CARD> 1 9 0.00000000E+00 3.20795687E-04 2.26794317E-04-2.25744691E-05-2.54842148E-05
INPUT CARD> 1 10 2.37999280E-05 0.00000000E+00 0.00000000E+00 7.77007628E-06-4.35109911E-05
INPUT CARD> 1 11-3.96668608E-05-3.99525468E-04 0.00000000E+00 0.00000000E+00 5.04282669E-04
INPUT CARD> 1 12 0.00000000E+00-1.05746738E-04-1.60600910E-05-3.18447853E-05 2.42020124E-05
INPUT CARD> 1 13 0.00000000E+00 1.22789471E-05 0.00000000E+00-1.93640992E-05 0.00000000E+00
INPUT CARD> 1 14 8.65337496E-02 5.26245727E-04 4.20788752E-03-1.26744447E-03 0.00000000E+00
INPUT CARD> 1 15 8.02965704E-05 1.14116637E-04 0.00000000E+00-6.23951174E-04 5.24786835E-04
INPUT CARD> 1 16 0.00000000E+00 1.00441038E-04 4.92826997E-04 3.59325681E-05 6.16899161E-05
INPUT CARD> 1 17 1.71942729E-04 0.00000000E+00 0.00000000E+00 1.01809557E-05 4.37055333E-04
100000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=CCT IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
C8H10 poly4 appkernel
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 1
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 0.0000000000 0.4610931410 -2.8359495843
H 1.0 0.0000000000 -0.4610931410 16.8369294273
C 6.0 0.0000000000 -0.6125924734 -1.1069636891
C 6.0 0.0000000000 0.6125924734 1.1069636891
H 1.0 0.0000000000 -2.6478084650 -1.1155052506
H 1.0 0.0000000000 2.6478084650 1.1155052506
C 6.0 0.0000000000 -0.6125924734 3.5600169937
C 6.0 0.0000000000 0.6125924734 5.7739632692
H 1.0 0.0000000000 -2.6478084650 3.5514943295
H 1.0 0.0000000000 2.6478084650 5.7824859334
C 6.0 0.0000000000 -0.6125924734 8.2270165738
C 6.0 0.0000000000 0.6125924734 10.4409628493
H 1.0 0.0000000000 -2.6478084650 8.2184750124
H 1.0 0.0000000000 2.6478084650 10.4494855135
C 6.0 0.0000000000 -0.6125924734 12.8939972567
C 6.0 0.0000000000 0.6125924734 15.1079435321
H 1.0 0.0000000000 -2.6478084650 12.8854745925
H 1.0 0.0000000000 2.6478084650 15.1164850936
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 H 2 H 3 C 4 C 5 H
1 H 0.0000000 10.4218715 1.0770016 * 2.0880396 * 1.8802702 *
2 H 10.4218715 0.0000000 9.4958384 8.3433084 9.5702351
3 C 1.0770016 * 9.4958384 0.0000000 1.3389913 * 1.0769995 *
4 C 2.0880396 * 8.3433084 1.3389913 * 0.0000000 2.0880440 *
5 H 1.8802702 * 9.5702351 1.0769995 * 2.0880440 * 0.0000000
6 H 2.3898502 * 8.4805248 2.0880440 * 1.0769995 * 3.0408574
7 C 3.4319578 7.0262974 2.4696600 * 1.4510025 * 2.6984207 *
8 C 4.5568753 5.8817765 3.6984998 2.4696700 * 4.0333927
9 H 3.7591967 7.1249449 2.6901435 * 2.1564180 * 2.4696700 *
10 H 4.7051909 6.0766968 4.0333837 2.6984207 * 4.6018904
11 C 5.8817765 4.5568753 4.9393300 3.8231447 5.0597984
12 C 7.0262974 3.4319578 6.1451968 4.9393400 6.3541424
13 H 6.0766871 4.7052006 5.0509660 4.1399051 4.9393300
14 H 7.1249449 3.7591967 6.3541328 5.0597984 6.7310133
15 C 8.3432984 2.0880496 * 7.4089900 6.2710348 7.4913309
16 C 9.4958384 1.0770016 * 8.6050192 7.4090000 8.7567324
17 H 8.4805248 2.3898502 * 7.4823948 6.4673067 7.4090000
18 H 9.5702351 1.8802702 * 8.7567324 7.4913408 9.0351660
6 H 7 C 8 C 9 H 10 H
1 H 2.3898502 * 3.4319578 4.5568753 3.7591967 4.7051909
2 H 8.4805248 7.0262974 5.8817765 7.1249449 6.0766968
3 C 2.0880440 * 2.4696600 * 3.6984998 2.6901435 * 4.0333837
4 C 1.0769995 * 1.4510025 * 2.4696700 * 2.1564180 * 2.6984207 *
5 H 3.0408574 2.6984207 * 4.0333927 2.4696700 * 4.6018904
6 H 0.0000000 2.1564120 * 2.6901435 * 3.0845905 2.4696600 *
7 C 2.1564120 * 0.0000000 1.3390000 * 1.0769994 * 2.0880440 *
8 C 2.6901435 * 1.3390000 * 0.0000000 2.0880440 * 1.0769994 *
9 H 3.0845905 1.0769994 * 2.0880440 * 0.0000000 3.0408535
10 H 2.4696600 * 2.0880440 * 1.0769994 * 3.0408535 0.0000000
11 C 4.1399051 2.4696700 * 1.4510025 * 2.6984207 * 2.1564180 *
12 C 5.0509757 3.6985096 2.4696700 * 4.0333927 2.6901527 *
13 H 4.6883951 2.6901435 * 2.1564120 * 2.4696600 * 3.0845905
14 H 4.9393300 4.0333927 2.6984207 * 4.6018904 2.4696700 *
15 C 6.4672970 4.9393300 3.8231349 5.0597887 4.1399051
16 C 7.4823948 6.1451968 4.9393300 6.3541328 5.0509757
17 H 6.8297851 5.0509757 4.1399051 4.9393300 4.6884031
18 H 7.4090000 6.3541424 5.0597984 6.7310133 4.9393400
11 C 12 C 13 H 14 H 15 C
1 H 5.8817765 7.0262974 6.0766871 7.1249449 8.3432984
2 H 4.5568753 3.4319578 4.7052006 3.7591967 2.0880496 *
3 C 4.9393300 6.1451968 5.0509660 6.3541328 7.4089900
4 C 3.8231447 4.9393400 4.1399051 5.0597984 6.2710348
5 H 5.0597984 6.3541424 4.9393300 6.7310133 7.4913309
6 H 4.1399051 5.0509757 4.6883951 4.9393300 6.4672970
7 C 2.4696700 * 3.6985096 2.6901435 * 4.0333927 4.9393300
8 C 1.4510025 * 2.4696700 * 2.1564120 * 2.6984207 * 3.8231349
9 H 2.6984207 * 4.0333927 2.4696600 * 4.6018904 5.0597887
10 H 2.1564180 * 2.6901527 * 3.0845905 2.4696700 * 4.1399051
11 C 0.0000000 1.3390000 * 1.0769995 * 2.0880440 * 2.4696600 *
12 C 1.3390000 * 0.0000000 2.0880496 * 1.0769994 * 1.4509936 *
13 H 1.0769995 * 2.0880496 * 0.0000000 3.0408574 2.6984207 *
14 H 2.0880440 * 1.0769994 * 3.0408574 0.0000000 2.1564120 *
15 C 2.4696600 * 1.4509936 * 2.6984207 * 2.1564120 * 0.0000000
16 C 3.6984998 2.4696600 * 4.0333927 2.6901435 * 1.3390000 *
17 H 2.6901435 * 2.1564120 * 2.4696700 * 3.0845905 1.0769994 *
18 H 4.0333927 2.6984207 * 4.6018984 2.4696700 * 2.0880496 *
16 C 17 H 18 H
1 H 9.4958384 8.4805248 9.5702351
2 H 1.0770016 * 2.3898502 * 1.8802702 *
3 C 8.6050192 7.4823948 8.7567324
4 C 7.4090000 6.4673067 7.4913408
5 H 8.7567324 7.4090000 9.0351660
6 H 7.4823948 6.8297851 7.4090000
7 C 6.1451968 5.0509757 6.3541424
8 C 4.9393300 4.1399051 5.0597984
9 H 6.3541328 4.9393300 6.7310133
10 H 5.0509757 4.6884031 4.9393400
11 C 3.6984998 2.6901435 * 4.0333927
12 C 2.4696600 * 2.1564120 * 2.6984207 *
13 H 4.0333927 2.4696700 * 4.6018984
14 H 2.6901435 * 3.0845905 2.4696700 *
15 C 1.3390000 * 1.0769994 * 2.0880496 *
16 C 0.0000000 2.0880440 * 1.0769995 *
17 H 2.0880440 * 0.0000000 3.0408574
18 H 1.0769995 * 3.0408574 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)
H
1 S 1 33.8700000 0.025494863235
1 S 2 5.0950000 0.190362765893
1 S 3 1.1590000 0.852162022245
2 S 4 0.3258000 1.000000000000
3 S 5 0.1027000 1.000000000000
4 P 6 1.4070000 1.000000000000
5 P 7 0.3880000 1.000000000000
6 D 8 1.0570000 1.000000000000
H
7 S 9 33.8700000 0.025494863235
7 S 10 5.0950000 0.190362765893
7 S 11 1.1590000 0.852162022245
8 S 12 0.3258000 1.000000000000
9 S 13 0.1027000 1.000000000000
10 P 14 1.4070000 1.000000000000
11 P 15 0.3880000 1.000000000000
12 D 16 1.0570000 1.000000000000
C
13 S 17 8236.0000000 0.000542430189
13 S 18 1235.0000000 0.004196427901
13 S 19 280.8000000 0.021540914108
13 S 20 79.2700000 0.083614949614
13 S 21 25.5900000 0.239871618922
13 S 22 8.9970000 0.443751820060
13 S 23 3.3190000 0.353579696469
13 S 24 0.3643000 -0.009176366076
14 S 25 8236.0000000 -0.000196392234
14 S 26 1235.0000000 -0.001525950274
14 S 27 280.8000000 -0.007890449028
14 S 28 79.2700000 -0.031514870532
14 S 29 25.5900000 -0.096910008320
14 S 30 8.9970000 -0.220541526288
14 S 31 3.3190000 -0.296069112937
14 S 32 0.3643000 1.040503432950
15 S 33 0.9059000 1.000000000000
16 S 34 0.1285000 1.000000000000
17 P 35 18.7100000 0.039426387165
17 P 36 4.1330000 0.244088984924
17 P 37 1.2000000 0.815492008943
18 P 38 0.3827000 1.000000000000
19 P 39 0.1209000 1.000000000000
20 D 40 1.0970000 1.000000000000
21 D 41 0.3180000 1.000000000000
22 F 42 0.7610000 1.000000000000
C
23 S 43 8236.0000000 0.000542430189
23 S 44 1235.0000000 0.004196427901
23 S 45 280.8000000 0.021540914108
23 S 46 79.2700000 0.083614949614
23 S 47 25.5900000 0.239871618922
23 S 48 8.9970000 0.443751820060
23 S 49 3.3190000 0.353579696469
23 S 50 0.3643000 -0.009176366076
24 S 51 8236.0000000 -0.000196392234
24 S 52 1235.0000000 -0.001525950274
24 S 53 280.8000000 -0.007890449028
24 S 54 79.2700000 -0.031514870532
24 S 55 25.5900000 -0.096910008320
24 S 56 8.9970000 -0.220541526288
24 S 57 3.3190000 -0.296069112937
24 S 58 0.3643000 1.040503432950
25 S 59 0.9059000 1.000000000000
26 S 60 0.1285000 1.000000000000
27 P 61 18.7100000 0.039426387165
27 P 62 4.1330000 0.244088984924
27 P 63 1.2000000 0.815492008943
28 P 64 0.3827000 1.000000000000
29 P 65 0.1209000 1.000000000000
30 D 66 1.0970000 1.000000000000
31 D 67 0.3180000 1.000000000000
32 F 68 0.7610000 1.000000000000
H
33 S 69 33.8700000 0.025494863235
33 S 70 5.0950000 0.190362765893
33 S 71 1.1590000 0.852162022245
34 S 72 0.3258000 1.000000000000
35 S 73 0.1027000 1.000000000000
36 P 74 1.4070000 1.000000000000
37 P 75 0.3880000 1.000000000000
38 D 76 1.0570000 1.000000000000
H
39 S 77 33.8700000 0.025494863235
39 S 78 5.0950000 0.190362765893
39 S 79 1.1590000 0.852162022245
40 S 80 0.3258000 1.000000000000
41 S 81 0.1027000 1.000000000000
42 P 82 1.4070000 1.000000000000
43 P 83 0.3880000 1.000000000000
44 D 84 1.0570000 1.000000000000
C
45 S 85 8236.0000000 0.000542430189
45 S 86 1235.0000000 0.004196427901
45 S 87 280.8000000 0.021540914108
45 S 88 79.2700000 0.083614949614
45 S 89 25.5900000 0.239871618922
45 S 90 8.9970000 0.443751820060
45 S 91 3.3190000 0.353579696469
45 S 92 0.3643000 -0.009176366076
46 S 93 8236.0000000 -0.000196392234
46 S 94 1235.0000000 -0.001525950274
46 S 95 280.8000000 -0.007890449028
46 S 96 79.2700000 -0.031514870532
46 S 97 25.5900000 -0.096910008320
46 S 98 8.9970000 -0.220541526288
46 S 99 3.3190000 -0.296069112937
46 S 100 0.3643000 1.040503432950
47 S 101 0.9059000 1.000000000000
48 S 102 0.1285000 1.000000000000
49 P 103 18.7100000 0.039426387165
49 P 104 4.1330000 0.244088984924
49 P 105 1.2000000 0.815492008943
50 P 106 0.3827000 1.000000000000
51 P 107 0.1209000 1.000000000000
52 D 108 1.0970000 1.000000000000
53 D 109 0.3180000 1.000000000000
54 F 110 0.7610000 1.000000000000
C
55 S 111 8236.0000000 0.000542430189
55 S 112 1235.0000000 0.004196427901
55 S 113 280.8000000 0.021540914108
55 S 114 79.2700000 0.083614949614
55 S 115 25.5900000 0.239871618922
55 S 116 8.9970000 0.443751820060
55 S 117 3.3190000 0.353579696469
55 S 118 0.3643000 -0.009176366076
56 S 119 8236.0000000 -0.000196392234
56 S 120 1235.0000000 -0.001525950274
56 S 121 280.8000000 -0.007890449028
56 S 122 79.2700000 -0.031514870532
56 S 123 25.5900000 -0.096910008320
56 S 124 8.9970000 -0.220541526288
56 S 125 3.3190000 -0.296069112937
56 S 126 0.3643000 1.040503432950
57 S 127 0.9059000 1.000000000000
58 S 128 0.1285000 1.000000000000
59 P 129 18.7100000 0.039426387165
59 P 130 4.1330000 0.244088984924
59 P 131 1.2000000 0.815492008943
60 P 132 0.3827000 1.000000000000
61 P 133 0.1209000 1.000000000000
62 D 134 1.0970000 1.000000000000
63 D 135 0.3180000 1.000000000000
64 F 136 0.7610000 1.000000000000
H
65 S 137 33.8700000 0.025494863235
65 S 138 5.0950000 0.190362765893
65 S 139 1.1590000 0.852162022245
66 S 140 0.3258000 1.000000000000
67 S 141 0.1027000 1.000000000000
68 P 142 1.4070000 1.000000000000
69 P 143 0.3880000 1.000000000000
70 D 144 1.0570000 1.000000000000
H
71 S 145 33.8700000 0.025494863235
71 S 146 5.0950000 0.190362765893
71 S 147 1.1590000 0.852162022245
72 S 148 0.3258000 1.000000000000
73 S 149 0.1027000 1.000000000000
74 P 150 1.4070000 1.000000000000
75 P 151 0.3880000 1.000000000000
76 D 152 1.0570000 1.000000000000
C
77 S 153 8236.0000000 0.000542430189
77 S 154 1235.0000000 0.004196427901
77 S 155 280.8000000 0.021540914108
77 S 156 79.2700000 0.083614949614
77 S 157 25.5900000 0.239871618922
77 S 158 8.9970000 0.443751820060
77 S 159 3.3190000 0.353579696469
77 S 160 0.3643000 -0.009176366076
78 S 161 8236.0000000 -0.000196392234
78 S 162 1235.0000000 -0.001525950274
78 S 163 280.8000000 -0.007890449028
78 S 164 79.2700000 -0.031514870532
78 S 165 25.5900000 -0.096910008320
78 S 166 8.9970000 -0.220541526288
78 S 167 3.3190000 -0.296069112937
78 S 168 0.3643000 1.040503432950
79 S 169 0.9059000 1.000000000000
80 S 170 0.1285000 1.000000000000
81 P 171 18.7100000 0.039426387165
81 P 172 4.1330000 0.244088984924
81 P 173 1.2000000 0.815492008943
82 P 174 0.3827000 1.000000000000
83 P 175 0.1209000 1.000000000000
84 D 176 1.0970000 1.000000000000
85 D 177 0.3180000 1.000000000000
86 F 178 0.7610000 1.000000000000
C
87 S 179 8236.0000000 0.000542430189
87 S 180 1235.0000000 0.004196427901
87 S 181 280.8000000 0.021540914108
87 S 182 79.2700000 0.083614949614
87 S 183 25.5900000 0.239871618922
87 S 184 8.9970000 0.443751820060
87 S 185 3.3190000 0.353579696469
87 S 186 0.3643000 -0.009176366076
88 S 187 8236.0000000 -0.000196392234
88 S 188 1235.0000000 -0.001525950274
88 S 189 280.8000000 -0.007890449028
88 S 190 79.2700000 -0.031514870532
88 S 191 25.5900000 -0.096910008320
88 S 192 8.9970000 -0.220541526288
88 S 193 3.3190000 -0.296069112937
88 S 194 0.3643000 1.040503432950
89 S 195 0.9059000 1.000000000000
90 S 196 0.1285000 1.000000000000
91 P 197 18.7100000 0.039426387165
91 P 198 4.1330000 0.244088984924
91 P 199 1.2000000 0.815492008943
92 P 200 0.3827000 1.000000000000
93 P 201 0.1209000 1.000000000000
94 D 202 1.0970000 1.000000000000
95 D 203 0.3180000 1.000000000000
96 F 204 0.7610000 1.000000000000
H
97 S 205 33.8700000 0.025494863235
97 S 206 5.0950000 0.190362765893
97 S 207 1.1590000 0.852162022245
98 S 208 0.3258000 1.000000000000
99 S 209 0.1027000 1.000000000000
100 P 210 1.4070000 1.000000000000
101 P 211 0.3880000 1.000000000000
102 D 212 1.0570000 1.000000000000
H
103 S 213 33.8700000 0.025494863235
103 S 214 5.0950000 0.190362765893
103 S 215 1.1590000 0.852162022245
104 S 216 0.3258000 1.000000000000
105 S 217 0.1027000 1.000000000000
106 P 218 1.4070000 1.000000000000
107 P 219 0.3880000 1.000000000000
108 D 220 1.0570000 1.000000000000
C
109 S 221 8236.0000000 0.000542430189
109 S 222 1235.0000000 0.004196427901
109 S 223 280.8000000 0.021540914108
109 S 224 79.2700000 0.083614949614
109 S 225 25.5900000 0.239871618922
109 S 226 8.9970000 0.443751820060
109 S 227 3.3190000 0.353579696469
109 S 228 0.3643000 -0.009176366076
110 S 229 8236.0000000 -0.000196392234
110 S 230 1235.0000000 -0.001525950274
110 S 231 280.8000000 -0.007890449028
110 S 232 79.2700000 -0.031514870532
110 S 233 25.5900000 -0.096910008320
110 S 234 8.9970000 -0.220541526288
110 S 235 3.3190000 -0.296069112937
110 S 236 0.3643000 1.040503432950
111 S 237 0.9059000 1.000000000000
112 S 238 0.1285000 1.000000000000
113 P 239 18.7100000 0.039426387165
113 P 240 4.1330000 0.244088984924
113 P 241 1.2000000 0.815492008943
114 P 242 0.3827000 1.000000000000
115 P 243 0.1209000 1.000000000000
116 D 244 1.0970000 1.000000000000
117 D 245 0.3180000 1.000000000000
118 F 246 0.7610000 1.000000000000
C
119 S 247 8236.0000000 0.000542430189
119 S 248 1235.0000000 0.004196427901
119 S 249 280.8000000 0.021540914108
119 S 250 79.2700000 0.083614949614
119 S 251 25.5900000 0.239871618922
119 S 252 8.9970000 0.443751820060
119 S 253 3.3190000 0.353579696469
119 S 254 0.3643000 -0.009176366076
120 S 255 8236.0000000 -0.000196392234
120 S 256 1235.0000000 -0.001525950274
120 S 257 280.8000000 -0.007890449028
120 S 258 79.2700000 -0.031514870532
120 S 259 25.5900000 -0.096910008320
120 S 260 8.9970000 -0.220541526288
120 S 261 3.3190000 -0.296069112937
120 S 262 0.3643000 1.040503432950
121 S 263 0.9059000 1.000000000000
122 S 264 0.1285000 1.000000000000
123 P 265 18.7100000 0.039426387165
123 P 266 4.1330000 0.244088984924
123 P 267 1.2000000 0.815492008943
124 P 268 0.3827000 1.000000000000
125 P 269 0.1209000 1.000000000000
126 D 270 1.0970000 1.000000000000
127 D 271 0.3180000 1.000000000000
128 F 272 0.7610000 1.000000000000
H
129 S 273 33.8700000 0.025494863235
129 S 274 5.0950000 0.190362765893
129 S 275 1.1590000 0.852162022245
130 S 276 0.3258000 1.000000000000
131 S 277 0.1027000 1.000000000000
132 P 278 1.4070000 1.000000000000
133 P 279 0.3880000 1.000000000000
134 D 280 1.0570000 1.000000000000
H
135 S 281 33.8700000 0.025494863235
135 S 282 5.0950000 0.190362765893
135 S 283 1.1590000 0.852162022245
136 S 284 0.3258000 1.000000000000
137 S 285 0.1027000 1.000000000000
138 P 286 1.4070000 1.000000000000
139 P 287 0.3880000 1.000000000000
140 D 288 1.0570000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 140
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 430
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 = 58
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 29
NUMBER OF OCCUPIED ORBITALS (BETA ) = 29
TOTAL NUMBER OF ATOMS = 18
THE NUCLEAR REPULSION ENERGY IS 298.6090226575
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 2 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 = 200 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= -5 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 30 ICUT = 20
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-05
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 100000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 100 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 2 PROCESSORS IS 50000000 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 150000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= T 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
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 430 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = T AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
-----------------------
MP2 CONTROL INFORMATION
-----------------------
NACORE = 8 NBCORE = 8
LMOMP2 = F AOINTS = DUP
METHOD = 2 NWORD = 0
MP2PRP = F OSPT = NONE
CUTOFF = 1.00E-09 CPHFBS = BASISAO
CODE = DDI
NUMBER OF CORE -A- ORBITALS = 8
NUMBER OF CORE -B- ORBITALS = 8
NUMBER OF OCC. -A- ORBITALS = 29
NUMBER OF OCC. -B- ORBITALS = 29
NUMBER OF MOLECULAR ORBITALS = 430
NUMBER OF BASIS FUNCTIONS = 430
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 1, 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 380
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 380
..... DONE SETTING UP THE RUN .....
CPU 0: STEP CPU TIME= 1.13 TOTAL CPU TIME= 1.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 65.70%
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.09 TOTAL CPU TIME= 1.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 65.95%
-------------
GUESS OPTIONS
-------------
GUESS =MOREAD 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 MOREAD ROUTINE.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
29 ORBITALS ARE OCCUPIED ( 8 CORE ORBITALS).
1=A 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 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 32=A 33=A 34=A 35=A
36=A 37=A 38=A 39=A 40=A 41=A 42=A
43=A 44=A 45=A 46=A 47=A 48=A 49=A
50=A 51=A 52=A 53=A 54=A 55=A 56=A
57=A 58=A 59=A 60=A 61=A 62=A 63=A
64=A 65=A 66=A 67=A 68=A 69=A 70=A
71=A 72=A 73=A 74=A 75=A 76=A 77=A
78=A 79=A 80=A 81=A 82=A 83=A 84=A
85=A 86=A 87=A 88=A 89=A 90=A 91=A
92=A 93=A 94=A 95=A 96=A 97=A 98=A
99=A 100=A 101=A 102=A 103=A 104=A 105=A
106=A 107=A 108=A 109=A 110=A 111=A 112=A
113=A 114=A 115=A 116=A 117=A 118=A 119=A
120=A 121=A 122=A 123=A 124=A 125=A 126=A
127=A 128=A 129=A 130=A 131=A 132=A 133=A
134=A 135=A 136=A 137=A 138=A 139=A 140=A
141=A 142=A 143=A 144=A 145=A 146=A 147=A
148=A 149=A 150=A 151=A 152=A 153=A 154=A
155=A 156=A 157=A 158=A 159=A 160=A 161=A
162=A 163=A 164=A 165=A 166=A 167=A 168=A
169=A 170=A 171=A 172=A 173=A 174=A 175=A
176=A 177=A 178=A 179=A 180=A 181=A 182=A
183=A 184=A 185=A 186=A 187=A 188=A 189=A
190=A 191=A 192=A 193=A 194=A 195=A 196=A
197=A 198=A 199=A 200=A 201=A 202=A 203=A
204=A 205=A 206=A 207=A 208=A 209=A 210=A
211=A 212=A 213=A 214=A 215=A 216=A 217=A
218=A 219=A 220=A 221=A 222=A 223=A 224=A
225=A 226=A 227=A 228=A 229=A 230=A 231=A
232=A 233=A 234=A 235=A 236=A 237=A 238=A
239=A 240=A 241=A 242=A 243=A 244=A 245=A
246=A 247=A 248=A 249=A 250=A 251=A 252=A
253=A 254=A 255=A 256=A 257=A 258=A 259=A
260=A 261=A 262=A 263=A 264=A 265=A 266=A
267=A 268=A 269=A 270=A 271=A 272=A 273=A
274=A 275=A 276=A 277=A 278=A 279=A 280=A
281=A 282=A 283=A 284=A 285=A 286=A 287=A
288=A 289=A 290=A 291=A 292=A 293=A 294=A
295=A 296=A 297=A 298=A 299=A 300=A 301=A
302=A 303=A 304=A 305=A 306=A 307=A 308=A
309=A 310=A 311=A 312=A 313=A 314=A 315=A
316=A 317=A 318=A 319=A 320=A 321=A 322=A
323=A 324=A 325=A 326=A 327=A 328=A 329=A
330=A 331=A 332=A 333=A 334=A 335=A 336=A
337=A 338=A 339=A 340=A 341=A 342=A 343=A
344=A 345=A 346=A 347=A 348=A 349=A 350=A
351=A 352=A 353=A 354=A 355=A 356=A 357=A
358=A 359=A 360=A 361=A 362=A 363=A 364=A
365=A 366=A 367=A 368=A 369=A 370=A 371=A
372=A 373=A 374=A 375=A 376=A 377=A 378=A
379=A 380=A
...... END OF INITIAL ORBITAL SELECTION ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 1.6 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.4 SECONDS, CPU UTILIZATION IS 66.25%
----------------------
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).
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1.6 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.4 SECONDS, CPU UTILIZATION IS 65.57%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 2.00E-06
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED
1 0 0 -308.8061821813 -308.8061821813 0.012045974 0.000000000 0.000000000 1.000000000 1335894340 14867751
---------------START SECOND ORDER SCF---------------
2 1 0 -308.8063187567 -0.0001365753 0.001141016 0.000339563 0.000000000 0.000000000 1330232646 15330603
3 2 0 -308.8063205553 -0.0000017986 0.000192770 0.000075300 0.000000000 0.000000000 1315781776 16048024
4 3 0 -308.8063206736 -0.0000001184 0.000030582 0.000015396 0.000000000 0.000000000 1301021462 16611230
5 4 0 -308.8063206794 -0.0000000058 0.000019378 0.000007263 0.000000000 0.000000000 1272147552 17448015
6 5 0 -308.8063206805 -0.0000000011 0.000001543 0.000000804 0.000000000 0.000000000 1266679852 17702344
7 6 0 -308.8063206805 -0.0000000000 0.000000502 0.000000512 0.000000000 0.000000000 1233576180 18586679
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 645.0 SECONDS ( 92.1 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 96.2, LAST ITERATION= 87.5
TIME TO SOLVE SCF EQUATIONS= 0.9 SECONDS ( 0.1 SEC/ITER)
FINAL RHF ENERGY IS -308.8063206805 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 646.34 TOTAL CPU TIME= 647.9 ( 10.8 MIN)
TOTAL WALL CLOCK TIME= 650.1 SECONDS, CPU UTILIZATION IS 99.67%
--------------------------- ------------------------------
DISTRIBUTED DATA MP2 ENERGY PROGRAM WRITTEN BY G. FLETCHER
--------------------------- ------------------------------
THIS CALCULATION IS RUNNING WITH MWORDS= 100, MEMDDI= 100, AND P= 2
MEMORY USAGE PER CPU IS 8*(MWORDS + MEMDDI/P)/1024 = 1.2 GBYTES.
MINIMAL REQUIREMENT FOR THIS RUN IS MWORDS= 4, MEMDDI= 43.
FOR P= 2, THE MEMORY USAGE PER CPU(CORE) WOULD BE 0.2 GBYTES.
DDI: Creating Array [0] - 184900 x 231 = 42711900 words.
DIRECT 4-INDEX TRANSFORMATION
SCHWARZ INEQUALITY TEST SKIPPED 28605878 INTEGRAL BLOCKS
RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
E(SCF)= -308.8063206805
E(2)= -1.2818395009
E(MP2)= -310.0881601814
SPIN-COMPONENT-SCALED MP2 RESULTS ARE
E(2S)= -0.9795355568
E(2T)= -0.3023039441
E(2ST)= -1.2762106495 = 6/5 * E(2S) + 1/3 * E(2T)
SCS-MP2= -310.0825313300
..... DONE WITH MP2 ENERGY .....
CPU 0: STEP CPU TIME= 492.05 TOTAL CPU TIME= 1140.0 ( 19.0 MIN)
TOTAL WALL CLOCK TIME= 1198.0 SECONDS, CPU UTILIZATION IS 95.16%
3054902 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Wed May 1 12:26:31 2019
DDI: 171850840 bytes (163.9 MB / 20 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 1129.796 + 10.279 = 1140.75
1: 1096.213 + 19.23 = 1115.236
2: 21.335 + 52.421 = 73.757
3: 17.836 + 45.311 = 63.148
----------------------------------------
unset echo
----- accounting info -----
Files used on the master node cpn-d15-13.cbls.ccr.buffalo.edu were:
-rw------- 1 nikolays ccrstaff 2996714 May 1 12:06 /scratch/11369048/c8h10-cct-mp2.F05
-rw-r--r-- 1 nikolays ccrstaff 16065520 May 1 12:26 /scratch/11369048/c8h10-cct-mp2.F10
-rw-r--r-- 1 nikolays ccrstaff 0 May 1 12:06 /scratch/11369048/c8h10-cct-mp2.nodes.mpd
ls: No match.
ls: No match.
ls: No match.
Wed May 1 12:26:33 EDT 2019
0.363u 0.169s 20:03.28 0.0% 0+0k 232+6336io 0pf+0w
