       |
| ||
| ||
|
|
Gamess-US input/output filesNote! A basis set library exists, but it does not contain Dunning's correlation consistent, polarized valence, basis sets (which are used in the current example).
Input file: xxxx.inp $CONTRL SCFTYP=RHF ISPHER=1 $END $DATA Thiophene molecule CNV 2 SULPHUR 16.0 0.000000 0.000000 1.198638 S 11 1 110800.0000 0.2476350000E-03 2 16610.00000 0.1920260000E-02 3 3781.000000 0.9961920000E-02 4 1071.000000 0.4029750000E-01 5 349.8000000 0.1286040000 6 126.3000000 0.3034800000 7 49.26000000 0.4214320000 8 20.16000000 0.2307810000 9 5.720000000 0.1789710000E-01 10 2.182000000 -0.2975160000E-02 11 0.4327000000 0.8495220000E-03 S 11 1 110800.0000 -0.6870390000E-04 2 16610.00000 -0.5276810000E-03 3 3781.000000 -0.2796710000E-02 4 1071.000000 -0.1126510000E-01 5 349.8000000 -0.3888340000E-01 6 126.3000000 -0.9950250000E-01 7 49.26000000 -0.1997400000 8 20.16000000 -0.1233600000 9 5.720000000 0.5131940000 10 2.182000000 0.6071200000 11 0.4327000000 0.3967530000E-01 S 11 1 110800.0000 0.1990770000E-04 2 16610.00000 0.1534830000E-03 3 3781.000000 0.8095030000E-03 4 1071.000000 0.3289740000E-02 5 349.8000000 0.1129670000E-01 6 126.3000000 0.2963850000E-01 7 49.26000000 0.5998510000E-01 8 20.16000000 0.4132480000E-01 9 5.720000000 -0.2074740000 10 2.182000000 -0.3928890000 11 0.4327000000 0.6328400000 S 1 1 0.1570000000 1.000000000 P 7 1 399.7000000 0.4475410000E-02 2 94.19000000 0.3417080000E-01 3 29.75000000 0.1442500000 4 10.77000000 0.3539280000 5 4.119000000 0.4590850000 6 1.625000000 0.2063830000 7 0.4726000000 0.1021410000E-01 P 7 1 399.7000000 -0.1162510000E-02 2 94.19000000 -0.8656640000E-02 3 29.75000000 -0.3908860000E-01 4 10.77000000 -0.9346250000E-01 5 4.119000000 -0.1479940000 6 1.625000000 0.3019040000E-01 7 0.4726000000 0.5615730000 P 1 1 0.1407000000 1.000000000 D 1 1 0.4790000000 1.000000000 CARBON 6.0 0.000000 1.243024 -0.010683 S 8 1 6665.000000 0.6920000000E-03 2 1000.000000 0.5329000000E-02 3 228.0000000 0.2707700000E-01 4 64.71000000 0.1017180000 5 21.06000000 0.2747400000 6 7.495000000 0.4485640000 7 2.797000000 0.2850740000 8 0.5215000000 0.1520400000E-01 S 8 1 6665.000000 -0.1460000000E-03 2 1000.000000 -0.1154000000E-02 3 228.0000000 -0.5725000000E-02 4 64.71000000 -0.2331200000E-01 5 21.06000000 -0.6395500000E-01 6 7.495000000 -0.1499810000 7 2.797000000 -0.1272620000 8 0.5215000000 0.5445290000 S 1 1 0.1596000000 1.000000000 P 3 1 9.439000000 0.3810900000E-01 2 2.002000000 0.2094800000 3 0.5456000000 0.5085570000 P 1 1 0.1517000000 1.000000000 D 1 1 0.5500000000 1.000000000 CARBON 6.0 0.000000 0.715224 -1.272668 S 8 1 6665.000000 0.6920000000E-03 2 1000.000000 0.5329000000E-02 3 228.0000000 0.2707700000E-01 4 64.71000000 0.1017180000 5 21.06000000 0.2747400000 6 7.495000000 0.4485640000 7 2.797000000 0.2850740000 8 0.5215000000 0.1520400000E-01 S 8 1 6665.000000 -0.1460000000E-03 2 1000.000000 -0.1154000000E-02 3 228.0000000 -0.5725000000E-02 4 64.71000000 -0.2331200000E-01 5 21.06000000 -0.6395500000E-01 6 7.495000000 -0.1499810000 7 2.797000000 -0.1272620000 8 0.5215000000 0.5445290000 S 1 1 0.1596000000 1.000000000 P 3 1 9.439000000 0.3810900000E-01 2 2.002000000 0.2094800000 3 0.5456000000 0.5085570000 P 1 1 0.1517000000 1.000000000 D 1 1 0.5500000000 1.000000000 HYDROGEN 1.0 0.000000 1.319531 -2.173349 S 3 1 13.01000000 0.1968500000E-01 2 1.962000000 0.1379770000 3 0.4446000000 0.4781480000 S 1 1 0.1220000000 1.000000000 P 1 1 0.7270000000 1.000000000 HYDROGEN 1.0 0.000000 2.283992 0.284349 S 3 1 13.01000000 0.1968500000E-01 2 1.962000000 0.1379770000 3 0.4446000000 0.4781480000 S 1 1 0.1220000000 1.000000000 P 1 1 0.7270000000 1.000000000 $END
Output file: xxxx.out
----- GAMESS execution script -----
This job is running on host mozart
under operating system Linux at Wed Mar 8 21:22:04 CET 2006
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/lxvm/scratch 2293823488 560883812 1732939676 25% /scratch
Distributed Data Interface kickoff program.
Initiating 4 compute processes on 1 nodes to run the following command:
/usr/local/chem/gamess/Mar06/gamess/gamess.01.x SC4H4
******************************************************
* GAMESS VERSION = 27 JUN 2005 (R5) *
* 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) *
**************** LINUX-ITANIUM 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, ROB BELL,
PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF,
BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, JIE SONG,
TETSUYA TAKETSUGU, SIMON WEBB.
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI
UNIVERSITY OF SOUTHERN DENMARK: 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: MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, 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 AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
PARALLEL VERSION RUNNING ON 4 PROCESSORS IN 1 NODES.
EXECUTION OF GAMESS BEGUN Wed Mar 8 21:22:04 2006
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL SCFTYP=RHF ISPHER=1 $END
INPUT CARD> $DATA
INPUT CARD>Thiophene molecule
INPUT CARD>CNV 2
INPUT CARD>
INPUT CARD>SULPHUR 16.0 0.000000 0.000000 1.198638
INPUT CARD> S 11
INPUT CARD> 1 110800.0000 0.2476350000E-03
INPUT CARD> 2 16610.00000 0.1920260000E-02
INPUT CARD> 3 3781.000000 0.9961920000E-02
INPUT CARD> 4 1071.000000 0.4029750000E-01
INPUT CARD> 5 349.8000000 0.1286040000
INPUT CARD> 6 126.3000000 0.3034800000
INPUT CARD> 7 49.26000000 0.4214320000
INPUT CARD> 8 20.16000000 0.2307810000
INPUT CARD> 9 5.720000000 0.1789710000E-01
INPUT CARD> 10 2.182000000 -0.2975160000E-02
INPUT CARD> 11 0.4327000000 0.8495220000E-03
INPUT CARD> S 11
INPUT CARD> 1 110800.0000 -0.6870390000E-04
INPUT CARD> 2 16610.00000 -0.5276810000E-03
INPUT CARD> 3 3781.000000 -0.2796710000E-02
INPUT CARD> 4 1071.000000 -0.1126510000E-01
INPUT CARD> 5 349.8000000 -0.3888340000E-01
INPUT CARD> 6 126.3000000 -0.9950250000E-01
INPUT CARD> 7 49.26000000 -0.1997400000
INPUT CARD> 8 20.16000000 -0.1233600000
INPUT CARD> 9 5.720000000 0.5131940000
INPUT CARD> 10 2.182000000 0.6071200000
INPUT CARD> 11 0.4327000000 0.3967530000E-01
INPUT CARD> S 11
INPUT CARD> 1 110800.0000 0.1990770000E-04
INPUT CARD> 2 16610.00000 0.1534830000E-03
INPUT CARD> 3 3781.000000 0.8095030000E-03
INPUT CARD> 4 1071.000000 0.3289740000E-02
INPUT CARD> 5 349.8000000 0.1129670000E-01
INPUT CARD> 6 126.3000000 0.2963850000E-01
INPUT CARD> 7 49.26000000 0.5998510000E-01
INPUT CARD> 8 20.16000000 0.4132480000E-01
INPUT CARD> 9 5.720000000 -0.2074740000
INPUT CARD> 10 2.182000000 -0.3928890000
INPUT CARD> 11 0.4327000000 0.6328400000
INPUT CARD> S 1
INPUT CARD> 1 0.1570000000 1.000000000
INPUT CARD> P 7
INPUT CARD> 1 399.7000000 0.4475410000E-02
INPUT CARD> 2 94.19000000 0.3417080000E-01
INPUT CARD> 3 29.75000000 0.1442500000
INPUT CARD> 4 10.77000000 0.3539280000
INPUT CARD> 5 4.119000000 0.4590850000
..... DONE SETTING UP THE RUN .....
1000000 WORDS OF MEMORY AVAILABLE
RUN TITLE
---------
Thiophene molecule
THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 2
*** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 0.99998427
*** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 0.99699914
*** WARNING! ATOM 1 SHELL 3 TYPE S HAS NORMALIZATION 1.84235668
*** WARNING! ATOM 1 SHELL 5 TYPE P HAS NORMALIZATION 0.99999404
*** WARNING! ATOM 1 SHELL 6 TYPE P HAS NORMALIZATION 1.73454334
*** WARNING! ATOM 2 SHELL 9 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 2 SHELL 10 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 2 SHELL 12 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 4 SHELL 21 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 4 SHELL 22 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 4 SHELL 24 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 6 SHELL 33 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 8 SHELL 39 TYPE S HAS NORMALIZATION 1.70173870
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
SULPHUR 16.0 0.0000000000 0.0000000000 2.2650973785
CARBON 6.0 0.0000000000 -2.3489747562 -0.0201879427
CARBON 6.0 0.0000000000 2.3489747562 -0.0201879427
CARBON 6.0 0.0000000000 -1.3515773798 -2.4049937933
CARBON 6.0 0.0000000000 1.3515773798 -2.4049937933
HYDROGEN 1.0 0.0000000000 -2.4935520223 -4.1070340857
HYDROGEN 1.0 0.0000000000 2.4935520223 -4.1070340857
HYDROGEN 1.0 0.0000000000 -4.3161190381 0.5373416949
HYDROGEN 1.0 0.0000000000 4.3161190381 0.5373416949
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
SULPHUR CARBON CARBON CARBON
1 SULPHUR 0.0000000 1.7342335 * 1.7342335 * 2.5727220 *
2 CARBON 1.7342335 * 0.0000000 2.4860480 * 1.3679104 *
3 CARBON 1.7342335 * 2.4860480 * 0.0000000 2.3296655 *
4 CARBON 2.5727220 * 1.3679104 * 2.3296655 * 0.0000000
5 CARBON 2.5727220 * 2.3296655 * 1.3679104 * 1.4304480 *
6 HYDROGEN 3.6209748 2.1640188 * 3.3531794 1.0846258 *
7 HYDROGEN 3.6209748 3.3531794 2.1640188 * 2.2251863 *
8 HYDROGEN 2.4601918 * 1.0819696 * 3.5393341 2.2102794 *
9 HYDROGEN 2.4601918 * 3.5393341 1.0819696 * 3.3792897
CARBON HYDROGEN HYDROGEN HYDROGEN
1 SULPHUR 2.5727220 * 3.6209748 3.6209748 2.4601918 *
2 CARBON 2.3296655 * 2.1640188 * 3.3531794 1.0819696 *
3 CARBON 1.3679104 * 3.3531794 2.1640188 * 3.5393341
4 CARBON 1.4304480 * 1.0846258 * 2.2251863 * 2.2102794 *
5 CARBON 0.0000000 2.2251863 * 1.0846258 * 3.3792897
6 HYDROGEN 2.2251863 * 0.0000000 2.6390620 * 2.6401637 *
7 HYDROGEN 1.0846258 * 2.6390620 * 0.0000000 4.3618411
8 HYDROGEN 3.3792897 2.6401637 * 4.3618411 0.0000000
9 HYDROGEN 2.2102794 * 4.3618411 2.6401637 * 4.5679840
HYDROGEN
1 SULPHUR 2.4601918 *
2 CARBON 3.5393341
3 CARBON 1.0819696 *
4 CARBON 3.3792897
5 CARBON 2.2102794 *
6 HYDROGEN 4.3618411
7 HYDROGEN 2.6401637 *
8 HYDROGEN 4.5679840
9 HYDROGEN 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)
SULPHUR
1 S 1 110800.0000000 0.000247631104
1 S 2 16610.0000000 0.001920229785
1 S 3 3781.0000000 0.009961763253
1 S 4 1071.0000000 0.040296865935
1 S 5 349.8000000 0.128601976468
1 S 6 126.3000000 0.303475224866
1 S 7 49.2600000 0.421425368939
1 S 8 20.1600000 0.230777368755
1 S 9 5.7200000 0.017896818396
1 S 10 2.1820000 -0.002975113187
1 S 11 0.4327000 0.000849508633
2 S 12 110800.0000000 -0.000068497729
2 S 13 16610.0000000 -0.000526097502
2 S 14 3781.0000000 -0.002788317458
2 S 15 1071.0000000 -0.011231294983
2 S 16 349.8000000 -0.038766716261
2 S 17 126.3000000 -0.099203906674
2 S 18 49.2600000 -0.199140607714
2 S 19 20.1600000 -0.122989813596
2 S 20 5.7200000 0.511653975344
2 S 21 2.1820000 0.605298116328
2 S 22 0.4327000 0.039556239878
3 S 23 110800.0000000 0.000036677084
3 S 24 16610.0000000 0.000282770430
3 S 25 3781.0000000 0.001491393257
3 S 26 1071.0000000 0.006060874455
3 S 27 349.8000000 0.020812550676
3 S 28 126.3000000 0.054604688378
3 S 29 49.2600000 0.110513949520
3 S 30 20.1600000 0.076135021216
3 S 31 5.7200000 -0.382241109253
3 S 32 2.1820000 -0.723841672563
3 S 33 0.4327000 1.165916999623
4 S 34 0.1570000 1.000000000000
5 P 35 399.7000000 0.004475383311
5 P 36 94.1900000 0.034170596222
5 P 37 29.7500000 0.144249139765
5 P 38 10.7700000 0.353925889351
5 P 39 4.1190000 0.459082262247
5 P 40 1.6250000 0.206381769235
5 P 41 0.4726000 0.010214039088
6 P 42 399.7000000 -0.002016423974
6 P 43 94.1900000 -0.015015317230
6 P 44 29.7500000 -0.067800870671
6 P 45 10.7700000 -0.162114756607
6 P 46 4.1190000 -0.256702006572
6 P 47 1.6250000 0.052366557152
6 P 48 0.4726000 0.974072705222
7 P 49 0.1407000 1.000000000000
8 D 50 0.4790000 1.000000000000
CARBON
15 S 51 6665.0000000 0.000691583963
15 S 52 1000.0000000 0.005325796153
15 S 53 228.0000000 0.027060721042
15 S 54 64.7100000 0.101656846141
15 S 55 21.0600000 0.274574823617
15 S 56 7.4950000 0.448294318924
15 S 57 2.7970000 0.284902610715
15 S 58 0.5215000 0.015194859206
16 S 59 6665.0000000 -0.000293269653
16 S 60 1000.0000000 -0.002318035474
16 S 61 228.0000000 -0.011499786039
16 S 62 64.7100000 -0.046826727010
16 S 63 21.0600000 -0.128466168750
16 S 64 7.4950000 -0.301266272463
16 S 65 2.7970000 -0.255630702330
16 S 66 0.5215000 1.093793361012
17 S 67 0.1596000 1.000000000000
18 P 68 9.4390000 0.056979251590
18 P 69 2.0020000 0.313207211501
18 P 70 0.5456000 0.760376741738
19 P 71 0.1517000 1.000000000000
20 D 72 0.5500000 1.000000000000
CARBON
27 S 73 6665.0000000 0.000691583963
27 S 74 1000.0000000 0.005325796153
27 S 75 228.0000000 0.027060721042
27 S 76 64.7100000 0.101656846141
27 S 77 21.0600000 0.274574823617
27 S 78 7.4950000 0.448294318924
27 S 79 2.7970000 0.284902610715
27 S 80 0.5215000 0.015194859206
28 S 81 6665.0000000 -0.000293269653
28 S 82 1000.0000000 -0.002318035474
28 S 83 228.0000000 -0.011499786039
28 S 84 64.7100000 -0.046826727010
28 S 85 21.0600000 -0.128466168750
28 S 86 7.4950000 -0.301266272463
28 S 87 2.7970000 -0.255630702330
28 S 88 0.5215000 1.093793361012
29 S 89 0.1596000 1.000000000000
30 P 90 9.4390000 0.056979251590
30 P 91 2.0020000 0.313207211501
30 P 92 0.5456000 0.760376741738
31 P 93 0.1517000 1.000000000000
32 D 94 0.5500000 1.000000000000
HYDROGEN
36 S 95 13.0100000 0.033498726390
36 S 96 1.9620000 0.234800801174
36 S 97 0.4446000 0.813682957883
37 S 98 0.1220000 1.000000000000
38 P 99 0.7270000 1.000000000000
HYDROGEN
42 S 100 13.0100000 0.033498726390
42 S 101 1.9620000 0.234800801174
42 S 102 0.4446000 0.813682957883
43 S 103 0.1220000 1.000000000000
44 P 104 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 44
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 99
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 = 44
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 22
NUMBER OF OCCUPIED ORBITALS (BETA ) = 22
TOTAL NUMBER OF ATOMS = 9
THE NUCLEAR REPULSION ENERGY IS 201.7381377950
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =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 4 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS.
PARALL= T BALTYP= NXTVAL KDIAG= 0 COREFL= F
----------------
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 99 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
------------------------------------------
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 94
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1 = 37 A2 = 11 B1 = 14 B2 = 32
..... DONE SETTING UP THE RUN .....
ON NODE 0, STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
ON NODE 0, STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-------------
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 82467 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 99
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 94
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
22 ORBITALS ARE OCCUPIED ( 9 CORE ORBITALS).
10=A1 11=B2 12=A1 13=A1 14=B2 15=A1 16=B1
17=B2 18=A1 19=B2 20=A2 21=B1 22=A1 23=B1
24=A2 25=B2 26=A1 27=B2 28=A1 29=A1 30=A1
31=A1 32=A1
...... END OF INITIAL ORBITAL SELECTION ......
ON NODE 0, STEP CPU TIME = 0.10 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 15.53%
----------------------
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 91386 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 4950 INTEGRALS, T= 0.01
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 8
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 42
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 111
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 204
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 369
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 723
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 723
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 723
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 723
II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 723
II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 723
II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 723
II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC = 1223
II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC = 1889
II,JST,KST,LST = 18 1 1 1 NREC = 1 INTLOC = 2319
II,JST,KST,LST = 19 1 1 1 NREC = 1 INTLOC = 5491
II,JST,KST,LST = 20 1 1 1 NREC = 2 INTLOC = 2988
II,JST,KST,LST = 21 1 1 1 NREC = 3 INTLOC =13437
II,JST,KST,LST = 22 1 1 1 NREC = 3 INTLOC =13437
II,JST,KST,LST = 23 1 1 1 NREC = 3 INTLOC =13437
II,JST,KST,LST = 24 1 1 1 NREC = 3 INTLOC =13437
II,JST,KST,LST = 25 1 1 1 NREC = 3 INTLOC =13437
II,JST,KST,LST = 26 1 1 1 NREC = 3 INTLOC =13437
II,JST,KST,LST = 27 1 1 1 NREC = 3 INTLOC =13437
II,JST,KST,LST = 28 1 1 1 NREC = 4 INTLOC = 6641
II,JST,KST,LST = 29 1 1 1 NREC = 5 INTLOC = 3328
II,JST,KST,LST = 30 1 1 1 NREC = 5 INTLOC =10987
II,JST,KST,LST = 31 1 1 1 NREC = 8 INTLOC = 7027
II,JST,KST,LST = 32 1 1 1 NREC = 10 INTLOC =12668
II,JST,KST,LST = 33 1 1 1 NREC = 25 INTLOC =11503
II,JST,KST,LST = 34 1 1 1 NREC = 25 INTLOC =11503
II,JST,KST,LST = 35 1 1 1 NREC = 25 INTLOC =11503
II,JST,KST,LST = 36 1 1 1 NREC = 25 INTLOC =11503
II,JST,KST,LST = 37 1 1 1 NREC = 27 INTLOC = 5330
II,JST,KST,LST = 38 1 1 1 NREC = 29 INTLOC = 6250
II,JST,KST,LST = 39 1 1 1 NREC = 38 INTLOC = 3157
II,JST,KST,LST = 40 1 1 1 NREC = 38 INTLOC = 3157
II,JST,KST,LST = 41 1 1 1 NREC = 38 INTLOC = 3157
II,JST,KST,LST = 42 1 1 1 NREC = 38 INTLOC = 3157
II,JST,KST,LST = 43 1 1 1 NREC = 41 INTLOC = 5529
II,JST,KST,LST = 44 1 1 1 NREC = 46 INTLOC = 2906
SCHWARZ INEQUALITY TEST SKIPPED 6299 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 3094444
208 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
ON NODE 0, STEP CPU TIME = 0.88 TOTAL CPU TIME = 1.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 51.61%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 201.7381377950
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 1584 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 106329 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -550.6885485468 -550.6885485468 0.183391656 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -551.2682072121 -0.5796586653 0.135531805 0.051922472
3 2 0 -551.3078486660 -0.0396414539 0.035727930 0.031621854
4 3 0 -551.3195793268 -0.0117306607 0.014377016 0.005769075
5 4 0 -551.3205348059 -0.0009554791 0.011127837 0.003305560
6 5 0 -551.3207857872 -0.0002509813 0.004267505 0.001305029
7 6 0 -551.3208317179 -0.0000459307 0.001202444 0.000341290
8 7 0 -551.3208350037 -0.0000032858 0.000350050 0.000133656
9 8 0 -551.3208353457 -0.0000003420 0.000075892 0.000035098
10 9 0 -551.3208353721 -0.0000000263 0.000027282 0.000010443
11 10 0 -551.3208353745 -0.0000000025 0.000005463 0.000003365
12 11 0 -551.3208353747 -0.0000000002 0.000001635 0.000000629
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -551.3208353747 AFTER 12 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-91.9784 -11.2669 -11.2669 -11.2438 -11.2429
A1 B2 A1 A1 B2
1 S 1 S 1.000039 0.000000 -0.000040 -0.000025 0.000000
2 S 1 S 0.000187 0.000000 -0.000210 -0.000185 0.000000
3 S 1 S 0.000211 0.000000 -0.000312 -0.000217 0.000000
4 S 1 S -0.001000 0.000000 0.002975 0.000204 0.000000
5 S 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
6 S 1 Y 0.000000 0.000074 0.000000 0.000000 0.000022
7 S 1 Z -0.000066 0.000000 -0.000067 0.000019 0.000000
8 S 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
9 S 1 Y 0.000000 0.000215 0.000000 0.000000 0.000073
10 S 1 Z -0.000012 0.000000 -0.000169 0.000038 0.000000
11 S 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
12 S 1 Y 0.000000 0.000574 0.000000 0.000000 -0.000074
13 S 1 Z 0.000291 0.000000 -0.001149 -0.000064 0.000000
14 S 1 XX 0.000034 0.000000 0.000249 -0.000095 0.000000
15 S 1 YY -0.000008 0.000000 -0.000077 -0.000006 0.000000
16 S 1 ZZ -0.000026 0.000000 -0.000172 0.000101 0.000000
17 S 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
18 S 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
19 S 1 YZ 0.000000 0.000212 0.000000 0.000000 0.000013
20 C 2 S -0.000018 -0.708226 0.708193 -0.021207 -0.020749
21 C 2 S -0.000039 -0.002867 0.002821 -0.000383 -0.000242
22 C 2 S 0.000284 0.006188 -0.006236 0.002006 0.001947
23 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 2 Y -0.000013 -0.000111 0.000060 -0.000027 -0.000024
25 C 2 Z -0.000008 -0.000321 0.000246 0.000043 0.000008
26 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
27 C 2 Y 0.000173 0.001151 -0.001162 0.000642 0.000743
28 C 2 Z 0.000106 -0.000673 0.000205 -0.000956 -0.000774
29 C 2 XX 0.000006 0.000297 -0.000353 0.000209 0.000325
30 C 2 YY 0.000002 -0.000300 0.000398 -0.000141 -0.000258
31 C 2 ZZ -0.000008 0.000003 -0.000045 -0.000068 -0.000067
32 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
33 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
34 C 2 YZ -0.000044 0.000381 -0.000416 0.000106 0.000206
35 C 3 S -0.000018 0.708226 0.708193 -0.021207 0.020749
36 C 3 S -0.000039 0.002867 0.002821 -0.000383 0.000242
37 C 3 S 0.000284 -0.006188 -0.006236 0.002006 -0.001947
38 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
39 C 3 Y 0.000013 -0.000111 -0.000060 0.000027 -0.000024
40 C 3 Z -0.000008 0.000321 0.000246 0.000043 -0.000008
41 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
42 C 3 Y -0.000173 0.001151 0.001162 -0.000642 0.000743
43 C 3 Z 0.000106 0.000673 0.000205 -0.000956 0.000774
44 C 3 XX 0.000006 -0.000297 -0.000353 0.000209 -0.000325
45 C 3 YY 0.000002 0.000300 0.000398 -0.000141 0.000258
46 C 3 ZZ -0.000008 -0.000003 -0.000045 -0.000068 0.000067
47 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
48 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
49 C 3 YZ 0.000044 0.000381 0.000416 -0.000106 0.000206
50 C 4 S -0.000016 -0.020300 0.020583 0.708157 0.708492
51 C 4 S -0.000029 0.000161 -0.000305 0.002969 0.003316
52 C 4 S 0.000014 -0.001695 0.001736 -0.005134 -0.008278
53 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
54 C 4 Y 0.000002 -0.000017 -0.000051 -0.000021 0.000017
55 C 4 Z -0.000015 0.000050 -0.000013 0.000001 0.000033
56 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
57 C 4 Y -0.000045 0.000572 -0.000009 0.000237 -0.001603
58 C 4 Z -0.000014 -0.001358 0.001120 -0.000865 -0.001362
59 C 4 XX -0.000007 -0.000244 0.000148 -0.000194 -0.000694
60 C 4 YY 0.000014 0.000012 0.000066 -0.000138 0.000279
61 C 4 ZZ -0.000008 0.000232 -0.000214 0.000332 0.000415
62 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
63 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
64 C 4 YZ -0.000004 0.000318 -0.000098 0.000115 0.000414
65 C 5 S -0.000016 0.020300 0.020583 0.708157 -0.708492
66 C 5 S -0.000029 -0.000161 -0.000305 0.002969 -0.003316
67 C 5 S 0.000014 0.001695 0.001736 -0.005134 0.008278
68 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
69 C 5 Y -0.000002 -0.000017 0.000051 0.000021 0.000017
70 C 5 Z -0.000015 -0.000050 -0.000013 0.000001 -0.000033
71 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
72 C 5 Y 0.000045 0.000572 0.000009 -0.000237 -0.001603
73 C 5 Z -0.000014 0.001358 0.001120 -0.000865 0.001362
74 C 5 XX -0.000007 0.000244 0.000148 -0.000194 0.000694
75 C 5 YY 0.000014 -0.000012 0.000066 -0.000138 -0.000279
76 C 5 ZZ -0.000008 -0.000232 -0.000214 0.000332 -0.000415
77 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
78 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
79 C 5 YZ 0.000004 0.000318 0.000098 -0.000115 0.000414
80 H 6 S -0.000006 -0.000241 0.000144 -0.000355 -0.000596
81 H 6 S -0.000005 -0.000217 0.000374 0.000780 0.000328
82 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 H 6 Y 0.000006 -0.000110 0.000114 -0.000228 -0.000289
84 H 6 Z 0.000000 -0.000130 0.000074 -0.000245 -0.000481
85 H 7 S -0.000006 0.000241 0.000144 -0.000355 0.000596
86 H 7 S -0.000005 0.000217 0.000374 0.000780 -0.000328
87 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
88 H 7 Y -0.000006 -0.000110 -0.000114 0.000228 -0.000289
89 H 7 Z 0.000000 0.000130 0.000074 -0.000245 0.000481
90 H 8 S -0.000021 0.000452 -0.000484 0.000116 0.000216
91 H 8 S 0.000044 -0.000476 0.000643 0.000287 0.000223
92 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
93 H 8 Y -0.000014 0.000410 -0.000409 0.000125 0.000161
94 H 8 Z -0.000019 0.000009 0.000046 -0.000010 -0.000008
95 H 9 S -0.000021 -0.000452 -0.000484 0.000116 -0.000216
96 H 9 S 0.000044 0.000476 0.000643 0.000287 -0.000223
97 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
98 H 9 Y 0.000014 0.000410 0.000409 -0.000125 0.000161
99 H 9 Z -0.000019 -0.000009 0.000046 -0.000010 0.000008
6 7 8 9 10
-8.9818 -6.6634 -6.6624 -6.6605 -1.1667
A1 B2 A1 B1 A1
1 S 1 S 0.000435 0.000000 -0.000010 0.000000 0.000286
2 S 1 S 1.006273 0.000000 0.005818 0.000000 -0.003406
3 S 1 S 0.004592 0.000000 -0.001431 0.000000 0.230554
4 S 1 S -0.019942 0.000000 -0.000182 0.000000 0.163209
5 S 1 X 0.000000 0.000000 0.000000 0.999911 0.000000
6 S 1 Y 0.000000 1.000164 0.000000 0.000000 0.000000
7 S 1 Z -0.006634 0.000000 0.999979 0.000000 0.007335
8 S 1 X 0.000000 0.000000 0.000000 -0.001219 0.000000
9 S 1 Y 0.000000 0.000827 0.000000 0.000000 0.000000
10 S 1 Z -0.001717 0.000000 -0.000306 0.000000 -0.085614
11 S 1 X 0.000000 0.000000 0.000000 -0.000186 0.000000
12 S 1 Y 0.000000 -0.000420 0.000000 0.000000 0.000000
13 S 1 Z 0.005368 0.000000 -0.000082 0.000000 -0.022212
14 S 1 XX 0.000295 0.000000 0.000329 0.000000 -0.022093
15 S 1 YY -0.000054 0.000000 0.000264 0.000000 0.006245
16 S 1 ZZ -0.000241 0.000000 -0.000593 0.000000 0.015848
17 S 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
18 S 1 XZ 0.000000 0.000000 0.000000 -0.000316 0.000000
19 S 1 YZ 0.000000 -0.000825 0.000000 0.000000 0.000000
20 C 2 S -0.000398 0.000039 0.000079 0.000000 -0.011814
21 C 2 S -0.000538 -0.000274 -0.000213 0.000000 0.189936
22 C 2 S 0.004222 0.001619 0.000695 0.000000 0.115641
23 C 2 X 0.000000 0.000000 0.000000 0.000048 0.000000
24 C 2 Y -0.000132 -0.000140 -0.000243 0.000000 0.074117
25 C 2 Z -0.000089 -0.000180 -0.000140 0.000000 -0.023019
26 C 2 X 0.000000 0.000000 0.000000 -0.000072 0.000000
27 C 2 Y 0.002448 0.001117 0.000581 0.000000 0.018407
28 C 2 Z 0.001855 -0.000227 -0.000366 0.000000 -0.005182
29 C 2 XX 0.000329 -0.000106 -0.000034 0.000000 -0.012124
30 C 2 YY -0.000196 0.000060 0.000122 0.000000 0.003420
31 C 2 ZZ -0.000133 0.000046 -0.000088 0.000000 0.008704
32 C 2 XY 0.000000 0.000000 0.000000 -0.000015 0.000000
33 C 2 XZ 0.000000 0.000000 0.000000 0.000018 0.000000
34 C 2 YZ -0.000612 -0.000109 -0.000238 0.000000 0.002125
35 C 3 S -0.000398 -0.000039 0.000079 0.000000 -0.011814
36 C 3 S -0.000538 0.000274 -0.000213 0.000000 0.189936
37 C 3 S 0.004222 -0.001619 0.000695 0.000000 0.115641
38 C 3 X 0.000000 0.000000 0.000000 0.000048 0.000000
39 C 3 Y 0.000132 -0.000140 0.000243 0.000000 -0.074117
40 C 3 Z -0.000089 0.000180 -0.000140 0.000000 -0.023019
41 C 3 X 0.000000 0.000000 0.000000 -0.000072 0.000000
42 C 3 Y -0.002448 0.001117 -0.000581 0.000000 -0.018407
43 C 3 Z 0.001855 0.000227 -0.000366 0.000000 -0.005182
44 C 3 XX 0.000329 0.000106 -0.000034 0.000000 -0.012124
45 C 3 YY -0.000196 -0.000060 0.000122 0.000000 0.003420
46 C 3 ZZ -0.000133 -0.000046 -0.000088 0.000000 0.008704
47 C 3 XY 0.000000 0.000000 0.000000 0.000015 0.000000
48 C 3 XZ 0.000000 0.000000 0.000000 0.000018 0.000000
49 C 3 YZ 0.000612 -0.000109 0.000238 0.000000 -0.002125
50 C 4 S -0.000260 0.000082 -0.000014 0.000000 -0.012660
51 C 4 S -0.000488 0.000127 -0.000037 0.000000 0.190099
52 C 4 S 0.000604 -0.002483 -0.000603 0.000000 0.097928
53 C 4 X 0.000000 0.000000 0.000000 0.000022 0.000000
54 C 4 Y 0.000001 0.000016 0.000002 0.000000 0.040024
55 C 4 Z -0.000189 -0.000039 -0.000082 0.000000 0.068790
56 C 4 X 0.000000 0.000000 0.000000 0.000030 0.000000
57 C 4 Y -0.000509 -0.001039 -0.000034 0.000000 0.008834
58 C 4 Z 0.000183 -0.001160 -0.000349 0.000000 0.008817
59 C 4 XX -0.000160 0.000079 -0.000002 0.000000 -0.010414
60 C 4 YY 0.000149 0.000003 0.000072 0.000000 0.005734
61 C 4 ZZ 0.000011 -0.000082 -0.000070 0.000000 0.004680
62 C 4 XY 0.000000 0.000000 0.000000 -0.000010 0.000000
63 C 4 XZ 0.000000 0.000000 0.000000 0.000014 0.000000
64 C 4 YZ -0.000004 -0.000020 -0.000027 0.000000 -0.002454
65 C 5 S -0.000260 -0.000082 -0.000014 0.000000 -0.012660
66 C 5 S -0.000488 -0.000127 -0.000037 0.000000 0.190099
67 C 5 S 0.000604 0.002483 -0.000603 0.000000 0.097928
68 C 5 X 0.000000 0.000000 0.000000 0.000022 0.000000
69 C 5 Y -0.000001 0.000016 -0.000002 0.000000 -0.040024
70 C 5 Z -0.000189 0.000039 -0.000082 0.000000 0.068790
71 C 5 X 0.000000 0.000000 0.000000 0.000030 0.000000
72 C 5 Y 0.000509 -0.001039 0.000034 0.000000 -0.008834
73 C 5 Z 0.000183 0.001160 -0.000349 0.000000 0.008817
74 C 5 XX -0.000160 -0.000079 -0.000002 0.000000 -0.010414
75 C 5 YY 0.000149 -0.000003 0.000072 0.000000 0.005734
76 C 5 ZZ 0.000011 0.000082 -0.000070 0.000000 0.004680
77 C 5 XY 0.000000 0.000000 0.000000 0.000010 0.000000
78 C 5 XZ 0.000000 0.000000 0.000000 0.000014 0.000000
79 C 5 YZ 0.000004 -0.000020 0.000027 0.000000 0.002454
80 H 6 S -0.000102 -0.000026 0.000011 0.000000 0.044466
81 H 6 S 0.000087 -0.000414 -0.000099 0.000000 -0.000451
82 H 6 X 0.000000 0.000000 0.000000 -0.000002 0.000000
83 H 6 Y 0.000047 0.000047 0.000017 0.000000 0.004105
84 H 6 Z -0.000017 0.000028 0.000005 0.000000 0.006652
85 H 7 S -0.000102 0.000026 0.000011 0.000000 0.044466
86 H 7 S 0.000087 0.000414 -0.000099 0.000000 -0.000451
87 H 7 X 0.000000 0.000000 0.000000 -0.000002 0.000000
88 H 7 Y -0.000047 0.000047 -0.000017 0.000000 -0.004105
89 H 7 Z -0.000017 -0.000028 0.000005 0.000000 0.006652
90 H 8 S -0.000214 -0.000020 -0.000070 0.000000 0.046394
91 H 8 S 0.000713 0.000221 0.000240 0.000000 0.000726
92 H 8 X 0.000000 0.000000 0.000000 0.000006 0.000000
93 H 8 Y -0.000041 -0.000107 -0.000091 0.000000 0.007663
94 H 8 Z -0.000257 -0.000049 0.000006 0.000000 -0.001784
95 H 9 S -0.000214 0.000020 -0.000070 0.000000 0.046394
96 H 9 S 0.000713 -0.000221 0.000240 0.000000 0.000726
97 H 9 X 0.000000 0.000000 0.000000 0.000006 0.000000
98 H 9 Y 0.000041 -0.000107 0.000091 0.000000 -0.007663
99 H 9 Z -0.000257 0.000049 0.000006 0.000000 -0.001784
11 12 13 14 15
-0.9825 -0.9817 -0.7658 -0.7473 -0.6935
B2 A1 A1 B2 A1
1 S 1 S 0.000000 0.000209 0.000022 0.000000 0.000780
2 S 1 S 0.000000 -0.002354 0.001128 0.000000 0.004085
3 S 1 S 0.000000 0.348342 0.230804 0.000000 -0.104840
4 S 1 S 0.000000 0.296776 0.270817 0.000000 -0.163887
5 S 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
6 S 1 Y -0.006308 0.000000 0.000000 0.006875 0.000000
7 S 1 Z 0.000000 0.004454 -0.000907 0.000000 0.003554
8 S 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
9 S 1 Y 0.104457 0.000000 0.000000 -0.181748 0.000000
10 S 1 Z 0.000000 -0.043336 0.033337 0.000000 -0.120850
11 S 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
12 S 1 Y 0.039163 0.000000 0.000000 -0.071752 0.000000
13 S 1 Z 0.000000 -0.010844 0.018663 0.000000 -0.062937
14 S 1 XX 0.000000 -0.015089 0.003616 0.000000 -0.009994
15 S 1 YY 0.000000 0.013472 -0.008867 0.000000 -0.019148
16 S 1 ZZ 0.000000 0.001617 0.005251 0.000000 0.029142
17 S 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
18 S 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
19 S 1 YZ -0.041550 0.000000 0.000000 0.045339 0.000000
20 C 2 S 0.016119 -0.003058 0.008089 -0.005822 0.002251
21 C 2 S -0.251870 0.039012 -0.184870 0.106067 0.011925
22 C 2 S -0.196837 0.043551 -0.167194 0.141841 -0.003539
23 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 2 Y -0.009827 0.022171 0.139347 -0.058515 0.173734
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38 C 3 X 0.000000 -0.085027 0.000000 0.000000 0.000000
39 C 3 Y 0.131754 0.000000 0.562624 -0.261065 -0.121963
40 C 3 Z -0.158772 0.000000 0.147895 0.274632 -0.214973
41 C 3 X 0.000000 -0.035602 0.000000 0.000000 0.000000
42 C 3 Y -0.981249 0.000000 0.124504 1.028885 0.414234
43 C 3 Z -0.178506 0.000000 -0.183760 1.014141 0.361921
44 C 3 XX -0.417793 0.000000 -0.230124 0.369118 0.077502
45 C 3 YY -0.401399 0.000000 0.432183 -0.270505 -0.212068
46 C 3 ZZ 0.819191 0.000000 -0.202059 -0.098613 0.134566
47 C 3 XY 0.000000 0.500992 0.000000 0.000000 0.000000
48 C 3 XZ 0.000000 0.328583 0.000000 0.000000 0.000000
49 C 3 YZ 0.305518 0.000000 0.035713 0.359083 0.800786
50 C 4 S -0.087461 0.000000 0.319487 0.272498 -0.329166
51 C 4 S -0.227875 0.000000 0.704580 0.373195 -0.643861
52 C 4 S -1.126819 0.000000 -0.185401 -6.069676 1.432704
53 C 4 X 0.000000 -0.120973 0.000000 0.000000 0.000000
54 C 4 Y 0.487951 0.000000 -0.243943 -0.127782 -0.327042
55 C 4 Z -0.330947 0.000000 -0.455232 0.314999 -0.553480
56 C 4 X 0.000000 -0.065996 0.000000 0.000000 0.000000
57 C 4 Y -0.122267 0.000000 -0.093894 -1.364342 -0.212612
58 C 4 Z -0.651538 0.000000 -0.555594 -2.139086 0.302398
59 C 4 XX 0.212853 0.000000 -0.072201 0.768006 -0.220085
60 C 4 YY -0.311595 0.000000 -0.228350 -0.527825 0.627151
61 C 4 ZZ 0.098741 0.000000 0.300551 -0.240180 -0.407066
62 C 4 XY 0.000000 -0.417601 0.000000 0.000000 0.000000
63 C 4 XZ 0.000000 -0.790202 0.000000 0.000000 0.000000
64 C 4 YZ 0.113301 0.000000 0.320508 0.420938 0.261864
65 C 5 S -0.087461 0.000000 0.319487 -0.272498 -0.329166
66 C 5 S -0.227875 0.000000 0.704580 -0.373195 -0.643861
67 C 5 S -1.126819 0.000000 -0.185401 6.069676 1.432704
68 C 5 X 0.000000 0.120973 0.000000 0.000000 0.000000
69 C 5 Y -0.487951 0.000000 0.243943 -0.127782 0.327042
70 C 5 Z -0.330947 0.000000 -0.455232 -0.314999 -0.553480
71 C 5 X 0.000000 0.065996 0.000000 0.000000 0.000000
72 C 5 Y 0.122267 0.000000 0.093894 -1.364342 0.212612
73 C 5 Z -0.651538 0.000000 -0.555594 2.139086 0.302398
74 C 5 XX 0.212853 0.000000 -0.072201 -0.768006 -0.220085
75 C 5 YY -0.311595 0.000000 -0.228350 0.527825 0.627151
76 C 5 ZZ 0.098741 0.000000 0.300551 0.240180 -0.407066
77 C 5 XY 0.000000 -0.417601 0.000000 0.000000 0.000000
78 C 5 XZ 0.000000 0.790202 0.000000 0.000000 0.000000
79 C 5 YZ -0.113301 0.000000 -0.320508 0.420938 -0.261864
80 H 6 S 0.032476 0.000000 -0.706882 0.271567 -0.383867
81 H 6 S -0.090052 0.000000 -0.381401 -0.302455 -0.185768
82 H 6 X 0.000000 -0.555199 0.000000 0.000000 0.000000
83 H 6 Y -0.145816 0.000000 -0.569598 0.321586 0.136657
84 H 6 Z 0.335550 0.000000 -0.586277 0.321500 -0.538344
85 H 7 S 0.032476 0.000000 -0.706882 -0.271567 -0.383867
86 H 7 S -0.090052 0.000000 -0.381401 0.302455 -0.185768
87 H 7 X 0.000000 0.555199 0.000000 0.000000 0.000000
88 H 7 Y 0.145816 0.000000 0.569598 0.321586 -0.136657
89 H 7 Z 0.335550 0.000000 -0.586277 -0.321500 -0.538344
90 H 8 S 0.005325 0.000000 -0.740694 -0.345211 -0.080692
91 H 8 S 0.084924 0.000000 -0.310297 0.042491 -0.069461
92 H 8 X 0.000000 0.355753 0.000000 0.000000 0.000000
93 H 8 Y -0.299024 0.000000 -0.711281 -0.369747 -0.178281
94 H 8 Z -0.360941 0.000000 0.350363 0.500844 -0.414854
95 H 9 S 0.005325 0.000000 -0.740694 0.345211 -0.080692
96 H 9 S 0.084924 0.000000 -0.310297 -0.042491 -0.069461
97 H 9 X 0.000000 -0.355753 0.000000 0.000000 0.000000
98 H 9 Y 0.299024 0.000000 0.711281 -0.369747 0.178281
99 H 9 Z -0.360941 0.000000 0.350363 -0.500844 -0.414854
91 92 93 94
2.8588 2.9497 3.0594 3.5701
B2 B2 A1 B2
1 S 1 S 0.000000 0.000000 0.028620 0.000000
2 S 1 S 0.000000 0.000000 0.208567 0.000000
3 S 1 S 0.000000 0.000000 0.260536 0.000000
4 S 1 S 0.000000 0.000000 -0.837229 0.000000
5 S 1 X 0.000000 0.000000 0.000000 0.000000
6 S 1 Y 0.012580 0.071761 0.000000 -0.028836
7 S 1 Z 0.000000 0.000000 0.011426 0.000000
8 S 1 X 0.000000 0.000000 0.000000 0.000000
9 S 1 Y 0.062816 0.284151 0.000000 -0.149261
10 S 1 Z 0.000000 0.000000 0.083304 0.000000
11 S 1 X 0.000000 0.000000 0.000000 0.000000
12 S 1 Y 0.028229 -0.065826 0.000000 0.076369
13 S 1 Z 0.000000 0.000000 0.397622 0.000000
14 S 1 XX 0.000000 0.000000 0.077331 0.000000
15 S 1 YY 0.000000 0.000000 0.193050 0.000000
16 S 1 ZZ 0.000000 0.000000 -0.270381 0.000000
17 S 1 XY 0.000000 0.000000 0.000000 0.000000
18 S 1 XZ 0.000000 0.000000 0.000000 0.000000
19 S 1 YZ -0.070858 -0.291045 0.000000 0.126459
20 C 2 S -0.005294 -0.389899 0.079656 -0.020751
21 C 2 S -0.082622 -0.809526 0.281555 0.034336
22 C 2 S -0.660454 0.799040 1.798742 1.443115
23 C 2 X 0.000000 0.000000 0.000000 0.000000
24 C 2 Y 0.758315 0.027664 -0.453455 -0.227868
25 C 2 Z -0.332673 0.411311 0.171908 0.204795
26 C 2 X 0.000000 0.000000 0.000000 0.000000
27 C 2 Y 0.559634 0.232262 0.018572 0.069047
28 C 2 Z -0.023602 -0.491331 -0.124366 -0.164862
29 C 2 XX 0.331720 0.063525 -0.478376 -0.331099
30 C 2 YY -0.579180 -0.082474 0.896977 0.821409
31 C 2 ZZ 0.247461 0.018949 -0.418602 -0.490309
32 C 2 XY 0.000000 0.000000 0.000000 0.000000
33 C 2 XZ 0.000000 0.000000 0.000000 0.000000
34 C 2 YZ 0.267398 0.696844 -0.604408 -0.727031
35 C 3 S 0.005294 0.389899 0.079656 0.020751
36 C 3 S 0.082622 0.809526 0.281555 -0.034336
37 C 3 S 0.660454 -0.799040 1.798742 -1.443115
38 C 3 X 0.000000 0.000000 0.000000 0.000000
39 C 3 Y 0.758315 0.027664 0.453455 -0.227868
40 C 3 Z 0.332673 -0.411311 0.171908 -0.204795
41 C 3 X 0.000000 0.000000 0.000000 0.000000
42 C 3 Y 0.559634 0.232262 -0.018572 0.069047
43 C 3 Z 0.023602 0.491331 -0.124366 0.164862
44 C 3 XX -0.331720 -0.063525 -0.478376 0.331099
45 C 3 YY 0.579180 0.082474 0.896977 -0.821409
46 C 3 ZZ -0.247461 -0.018949 -0.418602 0.490309
47 C 3 XY 0.000000 0.000000 0.000000 0.000000
48 C 3 XZ 0.000000 0.000000 0.000000 0.000000
49 C 3 YZ 0.267398 0.696844 0.604408 -0.727031
50 C 4 S 0.057380 -0.124604 -0.100484 -0.022583
51 C 4 S 0.048174 -0.278447 -0.290533 -0.161623
52 C 4 S -1.578082 -0.120316 -1.262153 -2.317094
53 C 4 X 0.000000 0.000000 0.000000 0.000000
54 C 4 Y 0.454877 -0.390142 0.174263 0.331912
55 C 4 Z 0.360984 0.381250 0.384581 0.275127
56 C 4 X 0.000000 0.000000 0.000000 0.000000
57 C 4 Y -0.560498 0.698837 0.225711 -0.158853
58 C 4 Z 0.084658 -0.486237 -0.122884 -0.227395
59 C 4 XX 0.315467 0.031856 0.390153 0.513619
60 C 4 YY 0.231754 -0.945795 0.262080 0.318345
61 C 4 ZZ -0.547221 0.913939 -0.652233 -0.831964
62 C 4 XY 0.000000 0.000000 0.000000 0.000000
63 C 4 XZ 0.000000 0.000000 0.000000 0.000000
64 C 4 YZ -0.082483 -0.689314 -0.580390 -1.557412
65 C 5 S -0.057380 0.124604 -0.100484 0.022583
66 C 5 S -0.048174 0.278447 -0.290533 0.161623
67 C 5 S 1.578082 0.120316 -1.262153 2.317094
68 C 5 X 0.000000 0.000000 0.000000 0.000000
69 C 5 Y 0.454877 -0.390142 -0.174263 0.331912
70 C 5 Z -0.360984 -0.381250 0.384581 -0.275127
71 C 5 X 0.000000 0.000000 0.000000 0.000000
72 C 5 Y -0.560498 0.698837 -0.225711 -0.158853
73 C 5 Z -0.084658 0.486237 -0.122884 0.227395
74 C 5 XX -0.315467 -0.031856 0.390153 -0.513619
75 C 5 YY -0.231754 0.945795 0.262080 -0.318345
76 C 5 ZZ 0.547221 -0.913939 -0.652233 0.831964
77 C 5 XY 0.000000 0.000000 0.000000 0.000000
78 C 5 XZ 0.000000 0.000000 0.000000 0.000000
79 C 5 YZ -0.082483 -0.689314 0.580390 -1.557412
80 H 6 S 0.616031 0.234567 0.924641 1.471955
81 H 6 S 0.186617 0.052149 0.214884 0.159283
82 H 6 X 0.000000 0.000000 0.000000 0.000000
83 H 6 Y 0.510697 -0.432784 0.521010 0.502347
84 H 6 Z 0.379549 0.567652 0.513352 0.776482
85 H 7 S -0.616031 -0.234567 0.924641 -1.471955
86 H 7 S -0.186617 -0.052149 0.214884 -0.159283
87 H 7 X 0.000000 0.000000 0.000000 0.000000
88 H 7 Y 0.510697 -0.432784 -0.521010 0.502347
89 H 7 Z -0.379549 -0.567652 0.513352 -0.776482
90 H 8 S 0.977936 0.354816 -1.155419 -0.918338
91 H 8 S 0.454020 0.121343 -0.280578 -0.142669
92 H 8 X 0.000000 0.000000 0.000000 0.000000
93 H 8 Y 0.831424 0.377823 -0.850110 -0.577765
94 H 8 Z -0.249086 0.164702 0.168185 0.020551
95 H 9 S -0.977936 -0.354816 -1.155419 0.918338
96 H 9 S -0.454020 -0.121343 -0.280578 0.142669
97 H 9 X 0.000000 0.000000 0.000000 0.000000
98 H 9 Y 0.831424 0.377823 0.850110 -0.577765
99 H 9 Z 0.249086 -0.164702 0.168185 -0.020551
...... END OF RHF CALCULATION ......
ON NODE 0, STEP CPU TIME = 0.81 TOTAL CPU TIME = 1.8 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 91.99%
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1156.9062624616
TWO ELECTRON ENERGY = 403.8472892920
NUCLEAR REPULSION ENERGY = 201.7381377950
------------------
TOTAL ENERGY = -551.3208353747
ELECTRON-ELECTRON POTENTIAL ENERGY = 403.8472892920
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1708.0624174982
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 201.7381377950
------------------
TOTAL POTENTIAL ENERGY = -1102.4769904113
TOTAL KINETIC ENERGY = 551.1561550366
VIRIAL RATIO (V/T) = 2.0002987907
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -349.2116883075
BARE H ENERGY= -1156.9062624616
ELECTRONIC ENERGY = -753.0589753846
KINETIC ENERGY= 551.1561550366
N-N REPULSION= 201.7381377950
TOTAL ENERGY= -551.3208375896
SIGMA PART(1+2)= -667.4173778949
(K,V1,2)= 508.6606549901 -1509.9783307520 333.9002978670
PI PART(1+2)= -85.6415974897
(K,V1,2)= 42.4955000464 -198.0840867462 69.9469892101
SIGMA SKELETON, ERROR= -465.6792400999 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.999976 0.000100 0.000521 0.000007 0.000001
2 0.000012 0.998724 0.998457 0.001308 0.001082
3 0.000012 0.998724 0.998457 0.001308 0.001082
4 0.000000 0.001250 0.001280 0.998635 0.999011
5 0.000000 0.001250 0.001280 0.998635 0.999011
6 0.000000 0.000009 0.000015 0.000047 -0.000098
7 0.000000 0.000009 0.000015 0.000047 -0.000098
8 0.000000 -0.000032 -0.000013 0.000007 0.000004
9 0.000000 -0.000032 -0.000013 0.000007 0.000004
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.997023 2.000100 2.000037 2.000005 0.470179
2 0.001443 -0.000067 -0.000038 -0.000003 0.380242
3 0.001443 -0.000067 -0.000038 -0.000003 0.380242
4 0.000014 0.000021 0.000022 0.000000 0.354934
5 0.000014 0.000021 0.000022 0.000000 0.354934
6 0.000000 0.000000 0.000000 0.000000 0.014038
7 0.000000 0.000000 0.000000 0.000000 0.014038
8 0.000031 -0.000005 -0.000002 0.000000 0.015697
9 0.000031 -0.000005 -0.000002 0.000000 0.015697
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.109085 0.792326 0.314765 0.222109 0.193774
2 0.521558 0.156100 0.352409 0.313019 0.219928
3 0.521558 0.156100 0.352409 0.313019 0.219928
4 0.294916 0.377868 0.264730 0.275038 0.369186
5 0.294916 0.377868 0.264730 0.275038 0.369186
6 0.036151 0.063169 0.017280 0.187101 0.217535
7 0.036151 0.063169 0.017280 0.187101 0.217535
8 0.092833 0.006699 0.208198 0.113787 0.096464
9 0.092833 0.006699 0.208198 0.113787 0.096464
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.023832 0.042609 0.621293 0.611526 1.328123
2 0.362710 0.207148 0.374524 0.367982 0.177697
3 0.362710 0.207148 0.374524 0.367982 0.177697
4 0.269968 0.560479 0.120032 0.322878 0.096317
5 0.269968 0.560479 0.120032 0.322878 0.096317
6 0.174796 0.094402 0.100667 0.001582 0.055769
7 0.174796 0.094402 0.100667 0.001582 0.055769
8 0.180610 0.116666 0.094131 0.001794 0.006154
9 0.180610 0.116666 0.094131 0.001794 0.006154
21 22
2.000000 2.000000
1 1.109403 0.026691
2 0.019793 0.701772
3 0.019793 0.701772
4 0.422779 0.278277
5 0.422779 0.278277
6 0.002700 0.001891
7 0.002700 0.001891
8 0.000027 0.004714
9 0.000027 0.004714
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 S 1 S 2.00008 1.99581
2 S 1 S 2.01238 1.76165
3 S 1 S 0.90052 0.72451
4 S 1 S 0.86541 0.49863
5 S 1 X 1.99981 1.98632
6 S 1 Y 2.00033 1.98165
7 S 1 Z 2.00001 1.98168
8 S 1 X 0.88474 0.86727
9 S 1 Y 0.63093 0.57236
10 S 1 Z 0.81170 0.76807
11 S 1 X 0.82527 0.79964
12 S 1 Y 0.27538 0.36038
13 S 1 Z 0.51767 0.57820
14 S 1 XX 0.01417 0.20759
15 S 1 YY 0.01740 0.21561
16 S 1 ZZ 0.02669 0.21796
17 S 1 XY 0.01112 0.03542
18 S 1 XZ 0.06987 0.01138
19 S 1 YZ 0.00000 0.07347
20 C 2 S 2.00395 1.87871
21 C 2 S 0.66648 0.48728
22 C 2 S 0.51831 0.29756
23 C 2 X 0.57132 0.52651
24 C 2 Y 0.69170 0.61760
25 C 2 Z 0.70455 0.63130
26 C 2 X 0.49436 0.51496
27 C 2 Y 0.23182 0.37037
28 C 2 Z 0.19836 0.33442
29 C 2 XX 0.01516 0.09180
30 C 2 YY 0.00781 0.18742
31 C 2 ZZ 0.00646 0.18289
32 C 2 XY 0.01741 0.01088
33 C 2 XZ 0.02811 0.03734
34 C 2 YZ 0.00000 0.06758
35 C 3 S 2.00395 1.87871
36 C 3 S 0.66648 0.48728
37 C 3 S 0.51831 0.29756
38 C 3 X 0.57132 0.52651
39 C 3 Y 0.69170 0.61760
40 C 3 Z 0.70455 0.63130
41 C 3 X 0.49436 0.51496
42 C 3 Y 0.23182 0.37037
43 C 3 Z 0.19836 0.33442
44 C 3 XX 0.01516 0.09180
45 C 3 YY 0.00781 0.18742
46 C 3 ZZ 0.00646 0.18289
47 C 3 XY 0.01741 0.01088
48 C 3 XZ 0.02811 0.03734
49 C 3 YZ 0.00000 0.06758
50 C 4 S 2.00423 1.86961
51 C 4 S 0.65899 0.47769
52 C 4 S 0.45281 0.27476
53 C 4 X 0.55213 0.49852
54 C 4 Y 0.72482 0.64184
55 C 4 Z 0.72920 0.64346
56 C 4 X 0.44830 0.47350
57 C 4 Y 0.19250 0.31671
58 C 4 Z 0.16320 0.34130
59 C 4 XX 0.01982 0.08571
60 C 4 YY 0.01072 0.18346
61 C 4 ZZ 0.01212 0.19265
62 C 4 XY 0.01138 0.02813
63 C 4 XZ 0.02742 0.02139
64 C 4 YZ 0.00000 0.07141
65 C 5 S 2.00423 1.86961
66 C 5 S 0.65899 0.47769
67 C 5 S 0.45281 0.27476
68 C 5 X 0.55213 0.49852
69 C 5 Y 0.72482 0.64184
70 C 5 Z 0.72920 0.64346
71 C 5 X 0.44830 0.47350
72 C 5 Y 0.19250 0.31671
73 C 5 Z 0.16320 0.34130
74 C 5 XX 0.01982 0.08571
75 C 5 YY 0.01072 0.18346
76 C 5 ZZ 0.01212 0.19265
77 C 5 XY 0.01138 0.02813
78 C 5 XZ 0.02742 0.02139
79 C 5 YZ 0.00000 0.07141
80 H 6 S 0.75244 0.59032
81 H 6 S 0.18201 0.24751
82 H 6 X 0.00617 0.01838
83 H 6 Y 0.00965 0.02243
84 H 6 Z 0.01677 0.03194
85 H 7 S 0.75244 0.59032
86 H 7 S 0.18201 0.24751
87 H 7 X 0.00617 0.01838
88 H 7 Y 0.00965 0.02243
89 H 7 Z 0.01677 0.03194
90 H 8 S 0.74590 0.59027
91 H 8 S 0.15824 0.24523
92 H 8 X 0.00653 0.02038
93 H 8 Y 0.02209 0.04250
94 H 8 Z 0.00500 0.01548
95 H 9 S 0.74590 0.59027
96 H 9 S 0.15824 0.24523
97 H 9 X 0.00653 0.02038
98 H 9 Y 0.02209 0.04250
99 H 9 Z 0.00500 0.01548
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 15.3649483
2 0.3846738 4.9802589
3 0.3846738 -0.1197608 4.9802589
4 -0.1102545 0.5883642 -0.0678550 4.7146776
5 -0.1102545 -0.0678550 0.5883642 0.5010393 4.7146776
6 0.0050060 -0.0353750 0.0056394 0.4265478 -0.0336021
7 0.0050060 0.0056394 -0.0353750 -0.0336021 0.4265478
8 -0.0301578 0.4174323 0.0024226 -0.0150665 0.0037873
9 -0.0301578 0.0024226 0.4174323 0.0037873 -0.0150665
6 7 8 9
6 0.6076947
7 -0.0040382 0.6076947
8 -0.0046989 -0.0001189 0.5642260
9 -0.0001189 -0.0046989 -0.0000607 0.5642260
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 SULPHUR 15.863483 0.136517 15.637608 0.362392
2 CARBON 6.155800 -0.155800 6.236614 -0.236614
3 CARBON 6.155800 -0.155800 6.236614 -0.236614
4 CARBON 6.007638 -0.007638 6.120146 -0.120146
5 CARBON 6.007638 -0.007638 6.120146 -0.120146
6 HYDROGEN 0.967055 0.032945 0.910582 0.089418
7 HYDROGEN 0.967055 0.032945 0.910582 0.089418
8 HYDROGEN 0.937765 0.062235 0.913853 0.086147
9 HYDROGEN 0.937765 0.062235 0.913853 0.086147
S,P,D,F,G SHELL MULLIKEN POPULATIONS
ATOM S P D F G TOTAL
1 SULPHUR 5.77839 9.94584 0.13925 0.00000 0.00000 15.863483
2 CARBON 3.18874 2.89211 0.07495 0.00000 0.00000 6.155800
3 CARBON 3.18874 2.89211 0.07495 0.00000 0.00000 6.155800
4 CARBON 3.11603 2.81015 0.08146 0.00000 0.00000 6.007638
5 CARBON 3.11603 2.81015 0.08146 0.00000 0.00000 6.007638
6 HYDROGEN 0.93446 0.03260 0.00000 0.00000 0.00000 0.967055
7 HYDROGEN 0.93446 0.03260 0.00000 0.00000 0.00000 0.967055
8 HYDROGEN 0.90414 0.03362 0.00000 0.00000 0.00000 0.937765
9 HYDROGEN 0.90414 0.03362 0.00000 0.00000 0.00000 0.937765
-------------------------------
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 1.734 1.171 1 3 1.734 1.171 2 3 2.486 0.071
2 4 1.368 1.669 2 8 1.082 0.978 3 5 1.368 1.669
3 9 1.082 0.978 4 5 1.430 1.250 4 6 1.085 0.985
5 7 1.085 0.985
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 SULPHUR 2.431 2.431 0.000
2 CARBON 3.891 3.891 0.000
3 CARBON 3.891 3.891 0.000
4 CARBON 3.945 3.945 0.000
5 CARBON 3.945 3.945 0.000
6 HYDROGEN 0.989 0.989 0.000
7 HYDROGEN 0.989 0.989 0.000
8 HYDROGEN 0.994 0.994 0.000
9 HYDROGEN 0.994 0.994 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.083571 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -0.751215 0.751215
...... END OF PROPERTY EVALUATION ......
ON NODE 0, STEP CPU TIME = 0.07 TOTAL CPU TIME = 1.9 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 63.54%
440000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Wed Mar 8 21:22:07 2006
DDI: 1128 bytes (0.0 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 1.690430 + 0.232421 = 1.922851
1: 1.509766 + 0.221679 = 1.731445
2: 1.538086 + 0.200195 = 1.738281
3: 1.414063 + 0.196289 = 1.610352
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Wed Mar 8 21:22:10 CET 2006
Files used on the master node mozart were:
-rw-r--r-- 1 panor nsc 157206 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.dat
-rw-r--r-- 1 panor nsc 5517 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.F05
-rw-r--r-- 1 panor nsc 10080896 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.F08
-rw-r--r-- 1 panor nsc 9720864 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.F08.001
-rw-r--r-- 1 panor nsc 9360832 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.F08.002
-rw-r--r-- 1 panor nsc 8280736 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.F08.003
-rw-r--r-- 1 panor nsc 6151360 2006-03-08 21:22 /scratch/panor/gms.21840/SC4H4.F10
0.077u 0.081s 0:05.59 2.6% 0+0k 0+0io 0pf+0w
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