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qmcpack/labs/lab3_advanced_molecules/REFERENCE/GAMESS/DFT/HF/H2O.HF.output

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******************************************************
* GAMESS VERSION = 1 MAY 2012 (R2) *
* 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) *
****************** IBM (AIX) 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, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
ALBERT DEFUSCO, 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,
JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, 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
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, 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: DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
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
EXECUTION OF GAMESS BEGUN Tue Jul 15 23:48:45 2014
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL SCFTYP=ROHF RUNTYP=ENERGY MULT=1
INPUT CARD> ISPHER=1 EXETYP=RUN COORD=UNIQUE MAXIT=200 ECP=READ $END
INPUT CARD> $SYSTEM MEMORY=150000000 $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $SCF DIRSCF=.TRUE. $END
INPUT CARD> $ECP
INPUT CARD>O-QMC GEN 2 1
INPUT CARD> 3
INPUT CARD> 6.00000000 1 9.29793903
INPUT CARD> 55.78763416 3 8.86492204
INPUT CARD> -38.81978498 2 8.62925665
INPUT CARD> 1
INPUT CARD> 38.41914135 2 8.71924452
INPUT CARD>H-QMC GEN 0 0
INPUT CARD>3
INPUT CARD>1.000000000000 1 25.000000000000
INPUT CARD>25.000000000000 3 10.821821902641
INPUT CARD>-8.228005709676 2 9.368618758833
INPUT CARD>H-QMC
INPUT CARD> $END
INPUT CARD> $DATA
INPUT CARD>H2O
INPUT CARD>CNV 2
INPUT CARD>
INPUT CARD>O 8.0 0.0000000000 0.0000000000 0.0000000000
INPUT CARD> S 9
INPUT CARD> 1 0.1253460000 0.05574100
INPUT CARD> 2 0.2680220000 0.30484800
INPUT CARD> 3 0.5730980000 0.45375200
INPUT CARD> 4 1.2254290000 0.29592600
INPUT CARD> 5 2.6202770000 0.01956700
INPUT CARD> 6 5.6028180000 -0.12862700
INPUT CARD> 7 11.9802450000 0.01202400
INPUT CARD> 8 25.6168010000 0.00040700
INPUT CARD> 9 54.7752160000 -0.00007600
INPUT CARD> S 1
INPUT CARD> 1 1.6866330000 1.00000000
INPUT CARD> S 1
INPUT CARD> 1 0.2379970000 1.00000000
INPUT CARD> P 9
INPUT CARD> 1 0.0835980000 0.04495800
INPUT CARD> 2 0.1670170000 0.15017500
INPUT CARD> 3 0.3336730000 0.25599900
INPUT CARD> 4 0.6666270000 0.28187900
INPUT CARD> 5 1.3318160000 0.24283500
INPUT CARD> 6 2.6607610000 0.16113400
INPUT CARD> 7 5.3157850000 0.08230800
INPUT CARD> 8 10.6201080000 0.03989900
INPUT CARD> 9 21.2173180000 0.00467900
INPUT CARD> P 1
150000000 WORDS OF MEMORY AVAILABLE
RUN TITLE
---------
H2O
THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 2
*** WARNING! ATOM 2 SHELL 10 TYPE S HAS NORMALIZATION 4.42655533
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
O 8.0 .0000000000 .0000000000 .0000000000
H 1.0 .0000000000 -1.4308249289 1.1078707576
H 1.0 .0000000000 1.4308249289 1.1078707576
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 O 2 H 3 H
1 O .0000000 .9575970 * .9575970 *
2 H .9575970 * .0000000 1.5143200 *
3 H .9575970 * 1.5143200 * .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 .1253460 .055740958894
1 S 2 .2680220 .304847775189
1 S 3 .5730980 .453751665379
1 S 4 1.2254290 .295925781768
1 S 5 2.6202770 .019566985570
1 S 6 5.6028180 -.128626905144
1 S 7 11.9802450 .012023991133
1 S 8 25.6168010 .000406999700
1 S 9 54.7752160 -.000075999944
2 S 10 1.6866330 1.000000000000
3 S 11 .2379970 1.000000000000
4 P 12 .0835980 .044957980603
4 P 13 .1670170 .150174935208
4 P 14 .3336730 .255998889550
4 P 15 .6666270 .281878878385
4 P 16 1.3318160 .242834895230
4 P 17 2.6607610 .161133930479
4 P 18 5.3157850 .082307964489
4 P 19 10.6201080 .039898982786
4 P 20 21.2173180 .004678997981
5 P 21 .1846960 1.000000000000
6 P 22 .6006210 1.000000000000
7 D 23 .6693400 1.000000000000
8 D 24 2.4042780 1.000000000000
9 F 25 1.4231040 1.000000000000
H
16 S 26 8.7008878 .062718224627
16 S 27 1.9555205 .261958542347
16 S 28 .5590436 .757010458132
17 S 29 .1649254 1.000000000000
18 S 30 .0320625 1.000000000000
19 P 31 .7900744 1.000000000000
20 P 32 .1523514 1.000000000000
21 D 33 .8838179 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 21
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 64
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 = 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 9.1912014082
NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS,
OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW
AFTER REMOVAL OF THE CORE CHARGES.
$CONTRL OPTIONS
---------------
SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =READ RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 150000000 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= 150000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= F BALTYP= SLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150
--------------
ECP POTENTIALS
--------------
PARAMETERS FOR "O-QMC " ON ATOM 1 WITH ZCORE 2 AND LMAX 1 ARE
FOR L= 1 COEFF N ZETA
1 6.00000 1 9.29794
2 55.78763 3 8.86492
3 -38.81978 2 8.62926
FOR L= 0 COEFF N ZETA
1 38.41914 2 8.71924
PARAMETERS FOR "H-QMC " ON ATOM 2 WITH ZCORE 0 AND LMAX 0 ARE
FOR L= 0 COEFF N ZETA
1 1.00000 1 25.00000
2 25.00000 3 10.82182
3 -8.22801 2 9.36862
PARAMETERS FOR "H-QMC " ON ATOM 3 ARE THE SAME AS ATOM 2
THE ECP RUN REMOVES 2 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 8
NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 4
NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 4
THE ADJUSTED NUCLEAR REPULSION ENERGY= 6.9807632466
ECP ANGULAR INTS......... .01 SECONDS
----------------
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 64 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
------------------------------------------
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 57
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1 = 22 A2 = 7 B1 = 11 B2 = 17
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = .32 TOTAL CPU TIME = .4 ( .0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 37.00%
********************
1 ELECTRON INTEGRALS
********************
TIME TO DO ORDINARY INTEGRALS= .02
TIME TO DO ECP INTEGRALS= .04
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = .06 TOTAL CPU TIME = .4 ( .0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 43.00%
-------------
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 32095 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 64
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 7
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 57
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
4 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
1=?A1 2=?B2 3=?A1 4=B1 5=B2 6=A1 7=A1
8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
4 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
1=?A1 2=?B2 3=?A1 4=B1 5=B2 6=A1 7=A1
8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = .14 TOTAL CPU TIME = .6 ( .0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 57.00%
----------------------
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
--------------------
DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = .16 TOTAL CPU TIME = .7 ( .0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 73.00%
---------------------------
ROHF SCF CALCULATION
---------------------------
NUCLEAR ENERGY = 6.9807632466
MAXIT =200 NPUNCH= 2 MULT= 1
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T
DENSITY MATRIX CONV= 2.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -.5000 .5000 1.5000
BETA 1.5000 .5000 -.5000
SOSCF WILL OPTIMIZE 212 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01
MEMORY REQUIRED FOR UHF/ROHF ITERS= 93658 WORDS.
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
SCHWARZ INEQUALITY OVERHEAD: 2080 INTEGRALS, T= .03
NONZERO BLOCKS
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
1 0 -16.7245426886 -16.7245426886 .616030506 .000000000 531281 0
---------------START SECOND ORDER SCF---------------
2 1 -16.9450385523 -.2204958637 .117571192 .037828112 531281 0
3 2 -16.9585846060 -.0135460537 .054991916 .011315379 531281 0
4 3 -16.9599856221 -.0014010161 .018292133 .003122146 531281 0
5 4 -16.9600450553 -.0000594331 .005044952 .001196470 531281 0
6 5 -16.9600584217 -.0000133664 .001504917 .000223062 531281 0
7 6 -16.9600589948 -.0000005732 .000078251 .000025654 531281 0
8 7 -16.9600590019 -.0000000070 .000023314 .000005029 531281 0
9 8 -16.9600590022 -.0000000003 .000003708 .000000866 531281 0
10 9 -16.9600590022 .0000000000 .000000819 .000000225 531281 0
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( .8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= .8, LAST ITERATION= .8
TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER)
FINAL ROHF ENERGY IS -16.9600590022 AFTER 10 ITERATIONS
--------------------
SPIN SZ = .000
S-SQUARED = .000
--------------------
------------
EIGENVECTORS
------------
1 2 3 4 5
-1.3507 -.7181 -.5840 -.5108 .0471
A1 B2 A1 B1 A1
1 O 1 S .856319 .000000 -.313461 .000000 -.182304
2 O 1 S -.010675 .000000 -.006472 .000000 -.008382
3 O 1 S -.092455 .000000 -.089119 .000000 .351944
4 O 1 X .000000 .000000 .000000 .935677 .000000
5 O 1 Y .000000 .747817 .000000 .000000 .000000
6 O 1 Z .126393 .000000 .821106 .000000 -.106517
7 O 1 X .000000 .000000 .000000 .007759 .000000
8 O 1 Y .000000 -.110323 .000000 .000000 .000000
9 O 1 Z -.036884 .000000 -.014052 .000000 .168215
10 O 1 X .000000 .000000 .000000 .005859 .000000
11 O 1 Y .000000 -.030357 .000000 .000000 .000000
12 O 1 Z -.020773 .000000 -.004970 .000000 .012745
13 O 1 XX -.000112 .000000 -.015222 .000000 -.016117
14 O 1 YY .000906 .000000 -.001276 .000000 .013152
15 O 1 ZZ -.000794 .000000 .016498 .000000 .002965
16 O 1 XY .000000 .000000 .000000 .000000 .000000
17 O 1 XZ .000000 .000000 .000000 .016905 .000000
18 O 1 YZ .000000 .018871 .000000 .000000 .000000
19 O 1 XX -.003513 .000000 -.005542 .000000 .001236
20 O 1 YY .002291 .000000 .000197 .000000 -.000083
21 O 1 ZZ .001221 .000000 .005345 .000000 -.001153
22 O 1 XY .000000 .000000 .000000 .000000 .000000
23 O 1 XZ .000000 .000000 .000000 .005018 .000000
24 O 1 YZ .000000 .012631 .000000 .000000 .000000
25 O 1 XXX .000000 .000000 .000000 -.003534 .000000
26 O 1 YYY .000000 .001897 .000000 .000000 .000000
27 O 1 ZZZ -.001634 .000000 -.000778 .000000 -.001304
28 O 1 XXY .000000 -.004727 .000000 .000000 .000000
29 O 1 XXZ -.001819 .000000 -.003776 .000000 -.001676
30 O 1 YYX .000000 .000000 .000000 .003297 .000000
31 O 1 YYZ .004011 .000000 .004819 .000000 .003426
32 O 1 ZZX .000000 .000000 .000000 .001445 .000000
33 O 1 ZZY .000000 .002181 .000000 .000000 .000000
34 O 1 XYZ .000000 .000000 .000000 .000000 .000000
35 H 2 S .152778 -.254677 .153544 .000000 .001676
36 H 2 S .038712 -.188717 .059746 .000000 -.324377
37 H 2 S -.000884 .009472 -.005319 .000000 .620215
38 H 2 X .000000 .000000 .000000 .025478 .000000
39 H 2 Y .028060 -.020562 .019332 .000000 -.031241
40 H 2 Z -.016863 .028625 .008768 .000000 .018194
41 H 2 X .000000 .000000 .000000 .032877 .000000
42 H 2 Y .010741 -.030323 .001127 .000000 -.116186
43 H 2 Z -.006633 .015796 .023109 .000000 .086751
44 H 2 XX -.003923 .004732 -.001670 .000000 .003496
45 H 2 YY .004727 -.001737 .005027 .000000 -.004098
46 H 2 ZZ -.000804 -.002995 -.003357 .000000 .000602
47 H 2 XY .000000 .000000 .000000 .005330 .000000
48 H 2 XZ .000000 .000000 .000000 -.003457 .000000
49 H 2 YZ -.005740 .008063 .001156 .000000 .006436
50 H 3 S .152778 .254677 .153544 .000000 .001676
51 H 3 S .038712 .188717 .059746 .000000 -.324377
52 H 3 S -.000884 -.009472 -.005319 .000000 .620215
53 H 3 X .000000 .000000 .000000 .025478 .000000
54 H 3 Y -.028060 -.020562 -.019332 .000000 .031241
55 H 3 Z -.016863 -.028625 .008768 .000000 .018194
56 H 3 X .000000 .000000 .000000 .032877 .000000
57 H 3 Y -.010741 -.030323 -.001127 .000000 .116186
58 H 3 Z -.006633 -.015796 .023109 .000000 .086751
59 H 3 XX -.003923 -.004732 -.001670 .000000 .003496
60 H 3 YY .004727 .001737 .005027 .000000 -.004098
61 H 3 ZZ -.000804 .002995 -.003357 .000000 .000602
62 H 3 XY .000000 .000000 .000000 -.005330 .000000
63 H 3 XZ .000000 .000000 .000000 -.003457 .000000
64 H 3 YZ .005740 .008063 -.001156 .000000 -.006436
6 7 8 9 10
.0723 .2833 .2916 .3528 .3611
B2 A1 B2 A1 B1
1 O 1 S .000000 -.246526 .000000 .124539 .000000
2 O 1 S .000000 .002636 .000000 -.000556 .000000
3 O 1 S .000000 -.342994 .000000 .702888 .000000
4 O 1 X .000000 .000000 .000000 .000000 -.349905
5 O 1 Y .140324 .000000 -.359080 .000000 .000000
6 O 1 Z .000000 -.367637 .000000 -.152704 .000000
7 O 1 X .000000 .000000 .000000 .000000 -.861440
8 O 1 Y .150333 .000000 1.060917 .000000 .000000
9 O 1 Z .000000 -.563066 .000000 -.370122 .000000
10 O 1 X .000000 .000000 .000000 .000000 .004081
11 O 1 Y -.025829 .000000 .011049 .000000 .000000
12 O 1 Z .000000 -.027393 .000000 .031378 .000000
13 O 1 XX .000000 .027054 .000000 -.004700 .000000
14 O 1 YY .000000 -.001826 .000000 .030204 .000000
15 O 1 ZZ .000000 -.025228 .000000 -.025504 .000000
16 O 1 XY .000000 .000000 .000000 .000000 .000000
17 O 1 XZ .000000 .000000 .000000 .000000 -.028427
18 O 1 YZ .002018 .000000 .056840 .000000 .000000
19 O 1 XX .000000 -.005965 .000000 .001098 .000000
20 O 1 YY .000000 .004246 .000000 -.011736 .000000
21 O 1 ZZ .000000 .001719 .000000 .010638 .000000
22 O 1 XY .000000 .000000 .000000 .000000 .000000
23 O 1 XZ .000000 .000000 .000000 .000000 .008911
24 O 1 YZ .000226 .000000 .002290 .000000 .000000
25 O 1 XXX .000000 .000000 .000000 .000000 .003494
26 O 1 YYY .000125 .000000 -.001183 .000000 .000000
27 O 1 ZZZ .000000 .001766 .000000 -.002073 .000000
28 O 1 XXY -.000185 .000000 -.001775 .000000 .000000
29 O 1 XXZ .000000 .005366 .000000 -.000676 .000000
30 O 1 YYX .000000 .000000 .000000 .000000 -.004053
31 O 1 YYZ .000000 -.007735 .000000 .003457 .000000
32 O 1 ZZX .000000 .000000 .000000 .000000 -.000634
33 O 1 ZZY .000017 .000000 .003363 .000000 .000000
34 O 1 XYZ .000000 .000000 .000000 .000000 .000000
35 H 2 S -.012511 .074193 -.067650 -.080376 .000000
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41 42 43 44 45
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54 H 3 Y 1.048790 1.089307 .461486 .477112 .000000
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64 H 3 YZ -.891745 -.485420 .481241 -.104904 .000000
46 47 48 49 50
6.2312 6.7068 6.7265 6.7346 6.8303
A1 A1 B2 B1 A2
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2 O 1 S .147740 .393301 .000000 .000000 .000000
3 O 1 S 2.357146 3.130408 .000000 .000000 .000000
4 O 1 X .000000 .000000 .000000 -.580862 .000000
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6 O 1 Z -.844104 -.108633 .000000 .000000 .000000
7 O 1 X .000000 .000000 .000000 .165804 .000000
8 O 1 Y .000000 .000000 .601454 .000000 .000000
9 O 1 Z .566778 .467531 .000000 .000000 .000000
10 O 1 X .000000 .000000 .000000 1.401642 .000000
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12 O 1 Z 1.881625 .456756 .000000 .000000 .000000
13 O 1 XX -.288597 -.241186 .000000 .000000 .000000
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15 O 1 ZZ .748862 -.295104 .000000 .000000 .000000
16 O 1 XY .000000 .000000 .000000 .000000 .383310
17 O 1 XZ .000000 .000000 .000000 .491891 .000000
18 O 1 YZ .000000 .000000 1.035290 .000000 .000000
19 O 1 XX -.293688 -.300552 .000000 .000000 .000000
20 O 1 YY .021708 .626241 .000000 .000000 .000000
21 O 1 ZZ .271981 -.325689 .000000 .000000 .000000
22 O 1 XY .000000 .000000 .000000 .000000 .692830
23 O 1 XZ .000000 .000000 .000000 .410227 .000000
24 O 1 YZ .000000 .000000 .215205 .000000 .000000
25 O 1 XXX .000000 .000000 .000000 -1.054772 .000000
26 O 1 YYY .000000 .000000 .959236 .000000 .000000
27 O 1 ZZZ .700222 -.735874 .000000 .000000 .000000
28 O 1 XXY .000000 .000000 -1.128983 .000000 .000000
29 O 1 XXZ -1.091794 -.071173 .000000 .000000 .000000
30 O 1 YYX .000000 .000000 .000000 1.069853 .000000
31 O 1 YYZ .152347 1.058452 .000000 .000000 .000000
32 O 1 ZZX .000000 .000000 .000000 .345272 .000000
33 O 1 ZZY .000000 .000000 -.157967 .000000 .000000
34 O 1 XYZ .000000 .000000 .000000 .000000 1.000919
35 H 2 S -.719103 -.812964 1.541006 .000000 .000000
36 H 2 S -.574431 -.804650 .691752 .000000 .000000
37 H 2 S .016784 .030428 -.040333 .000000 .000000
38 H 2 X .000000 .000000 .000000 -.643491 .498992
39 H 2 Y -.666026 -.232690 .666404 .000000 .000000
40 H 2 Z -.188111 .581194 -.981197 .000000 .000000
41 H 2 X .000000 .000000 .000000 -.013607 -.006566
42 H 2 Y -.197938 -.277318 .213523 .000000 .000000
43 H 2 Z .139833 .188751 -.124397 .000000 .000000
44 H 2 XX .106871 -.014506 -.205884 .000000 .000000
45 H 2 YY -.452676 .269258 -.170256 .000000 .000000
46 H 2 ZZ .345805 -.254752 .376141 .000000 .000000
47 H 2 XY .000000 .000000 .000000 -.485521 .458431
48 H 2 XZ .000000 .000000 .000000 .431528 -.315137
49 H 2 YZ -.158410 .212335 -.238537 .000000 .000000
50 H 3 S -.719103 -.812964 -1.541006 .000000 .000000
51 H 3 S -.574431 -.804650 -.691752 .000000 .000000
52 H 3 S .016784 .030428 .040333 .000000 .000000
53 H 3 X .000000 .000000 .000000 -.643491 -.498992
54 H 3 Y .666026 .232690 .666404 .000000 .000000
55 H 3 Z -.188111 .581194 .981197 .000000 .000000
56 H 3 X .000000 .000000 .000000 -.013607 .006566
57 H 3 Y .197938 .277318 .213523 .000000 .000000
58 H 3 Z .139833 .188751 .124397 .000000 .000000
59 H 3 XX .106871 -.014506 .205884 .000000 .000000
60 H 3 YY -.452676 .269258 .170256 .000000 .000000
61 H 3 ZZ .345805 -.254752 -.376141 .000000 .000000
62 H 3 XY .000000 .000000 .000000 .485521 .458431
63 H 3 XZ .000000 .000000 .000000 .431528 .315137
64 H 3 YZ .158410 -.212335 -.238537 .000000 .000000
51 52 53 54 55
7.2034 7.2112 7.3207 7.3483 7.6555
B1 B2 A2 A1 A1
1 O 1 S .000000 .000000 .000000 .124212 -.466412
2 O 1 S .000000 .000000 .000000 -.285907 -.148684
3 O 1 S .000000 .000000 .000000 .291564 2.428454
4 O 1 X .229334 .000000 .000000 .000000 .000000
5 O 1 Y .000000 -.075510 .000000 .000000 .000000
6 O 1 Z .000000 .000000 .000000 -.489215 -.371786
7 O 1 X -.309629 .000000 .000000 .000000 .000000
8 O 1 Y .000000 -.067990 .000000 .000000 .000000
9 O 1 Z .000000 .000000 .000000 .497394 .523488
10 O 1 X -.622467 .000000 .000000 .000000 .000000
11 O 1 Y .000000 1.190557 .000000 .000000 .000000
12 O 1 Z .000000 .000000 .000000 .858394 .430350
13 O 1 XX .000000 .000000 .000000 -.650116 -.829475
14 O 1 YY .000000 .000000 .000000 -.606107 1.521226
15 O 1 ZZ .000000 .000000 .000000 1.256223 -.691751
16 O 1 XY .000000 .000000 1.302404 .000000 .000000
17 O 1 XZ -1.046403 .000000 .000000 .000000 .000000
18 O 1 YZ .000000 .853777 .000000 .000000 .000000
19 O 1 XX .000000 .000000 .000000 .863125 .718091
20 O 1 YY .000000 .000000 .000000 .228442 -1.030013
21 O 1 ZZ .000000 .000000 .000000 -1.091567 .311923
22 O 1 XY .000000 .000000 -.972627 .000000 .000000
23 O 1 XZ 1.107319 .000000 .000000 .000000 .000000
24 O 1 YZ .000000 .506159 .000000 .000000 .000000
25 O 1 XXX .541509 .000000 .000000 .000000 .000000
26 O 1 YYY .000000 -.825514 .000000 .000000 .000000
27 O 1 ZZZ .000000 .000000 .000000 .399782 -.537707
28 O 1 XXY .000000 -.239870 .000000 .000000 .000000
29 O 1 XXZ .000000 .000000 .000000 -.403297 -.123315
30 O 1 YYX -.381162 .000000 .000000 .000000 .000000
31 O 1 YYZ .000000 .000000 .000000 -.133066 .844725
32 O 1 ZZX -.345349 .000000 .000000 .000000 .000000
33 O 1 ZZY .000000 1.347413 .000000 .000000 .000000
34 O 1 XYZ .000000 .000000 .874345 .000000 .000000
35 H 2 S .000000 1.024399 .000000 -.293933 -.861046
36 H 2 S .000000 .426136 .000000 -.060711 -.554914
37 H 2 S .000000 .001866 .000000 .020698 .028936
38 H 2 X .425575 .000000 .584502 .000000 .000000
39 H 2 Y .000000 1.002446 .000000 -.335584 .022953
40 H 2 Z .000000 -.179212 .000000 -.365378 .560110
41 H 2 X .111622 .000000 .098666 .000000 .000000
42 H 2 Y .000000 .234524 .000000 -.000183 -.123342
43 H 2 Z .000000 .015743 .000000 -.101131 .121883
44 H 2 XX .000000 -.142925 .000000 .026850 -.051523
45 H 2 YY .000000 .576530 .000000 -.232310 .312381
46 H 2 ZZ .000000 -.433605 .000000 .205461 -.260857
47 H 2 XY .302083 .000000 .326063 .000000 .000000
48 H 2 XZ -.105283 .000000 -.330799 .000000 .000000
49 H 2 YZ .000000 -.131348 .000000 -.229771 -.057821
50 H 3 S .000000 -1.024399 .000000 -.293933 -.861046
51 H 3 S .000000 -.426136 .000000 -.060711 -.554914
52 H 3 S .000000 -.001866 .000000 .020698 .028936
53 H 3 X .425575 .000000 -.584502 .000000 .000000
54 H 3 Y .000000 1.002446 .000000 .335584 -.022953
55 H 3 Z .000000 .179212 .000000 -.365378 .560110
56 H 3 X .111622 .000000 -.098666 .000000 .000000
57 H 3 Y .000000 .234524 .000000 .000183 .123342
58 H 3 Z .000000 -.015743 .000000 -.101131 .121883
59 H 3 XX .000000 .142925 .000000 .026850 -.051523
60 H 3 YY .000000 -.576530 .000000 -.232310 .312381
61 H 3 ZZ .000000 .433605 .000000 .205461 -.260857
62 H 3 XY -.302083 .000000 .326063 .000000 .000000
63 H 3 XZ -.105283 .000000 .330799 .000000 .000000
64 H 3 YZ .000000 -.131348 .000000 .229771 .057821
56 57
7.9776 10.4134
B2 A1
1 O 1 S .000000 7.595827
2 O 1 S .000000 -2.479487
3 O 1 S .000000 -5.292393
4 O 1 X .000000 .000000
5 O 1 Y -.821035 .000000
6 O 1 Z .000000 .092356
7 O 1 X .000000 .000000
8 O 1 Y 1.451512 .000000
9 O 1 Z .000000 -.785166
10 O 1 X .000000 .000000
11 O 1 Y 1.417361 .000000
12 O 1 Z .000000 1.222582
13 O 1 XX .000000 -.300686
14 O 1 YY .000000 .404620
15 O 1 ZZ .000000 -.103934
16 O 1 XY .000000 .000000
17 O 1 XZ .000000 .000000
18 O 1 YZ 1.730229 .000000
19 O 1 XX .000000 -.244081
20 O 1 YY .000000 .162303
21 O 1 ZZ .000000 .081778
22 O 1 XY .000000 .000000
23 O 1 XZ .000000 .000000
24 O 1 YZ -1.166794 .000000
25 O 1 XXX .000000 .000000
26 O 1 YYY -.218710 .000000
27 O 1 ZZZ .000000 -.192492
28 O 1 XXY -.356578 .000000
29 O 1 XXZ .000000 -.180935
30 O 1 YYX .000000 .000000
31 O 1 YYZ .000000 .439190
32 O 1 ZZX .000000 .000000
33 O 1 ZZY .650008 .000000
34 O 1 XYZ .000000 .000000
35 H 2 S 1.180644 -.900582
36 H 2 S 1.052807 .642306
37 H 2 S .031306 -.027419
38 H 2 X .000000 .000000
39 H 2 Y .467718 -.787438
40 H 2 Z -.151933 .693741
41 H 2 X .000000 .000000
42 H 2 Y .190531 .276080
43 H 2 Z -.304148 -.114118
44 H 2 XX .142426 .265321
45 H 2 YY .027660 -.184865
46 H 2 ZZ -.170086 -.080457
47 H 2 XY .000000 .000000
48 H 2 XZ .000000 .000000
49 H 2 YZ .134530 .431949
50 H 3 S -1.180644 -.900582
51 H 3 S -1.052807 .642306
52 H 3 S -.031306 -.027419
53 H 3 X .000000 .000000
54 H 3 Y .467718 .787438
55 H 3 Z .151933 .693741
56 H 3 X .000000 .000000
57 H 3 Y .190531 -.276080
58 H 3 Z .304148 -.114118
59 H 3 XX -.142426 .265321
60 H 3 YY -.027660 -.184865
61 H 3 ZZ .170086 -.080457
62 H 3 XY .000000 .000000
63 H 3 XZ .000000 .000000
64 H 3 YZ .134530 -.431949
...... END OF ROHF CALCULATION ......
STEP CPU TIME = 8.52 TOTAL CPU TIME = 9.3 ( .2 MIN)
TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 92.50%
----------------------------------------------------------------
PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -41.5545226777
TWO ELECTRON ENERGY = 17.6137004288
NUCLEAR REPULSION ENERGY = 6.9807632466
------------------
TOTAL ENERGY = -16.9600590022
ELECTRON-ELECTRON POTENTIAL ENERGY = 17.6137004288
NUCLEUS-ELECTRON POTENTIAL ENERGY = -54.8505681930
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.9807632466
------------------
TOTAL POTENTIAL ENERGY = -30.2561045175
TOTAL KINETIC ENERGY = 13.2960455153
VIRIAL RATIO (V/T) = 2.2755716715
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4
2.000000 2.000000 2.000000 2.000000
1 1.503790 1.203292 1.713273 1.889616
2 .248105 .398354 .143363 .055192
3 .248105 .398354 .143363 .055192
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 O .82 2.32 .01 .00 .00 .00 .00 3.15
2 H .36 .06 .01 .00 .00 .00 .00 .42
3 H .36 .06 .01 .00 .00 .00 .00 .42
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 O .82 2.32 .01 .00 .00 .00 .00 3.15
2 H .36 .06 .01 .00 .00 .00 .00 .42
3 H .36 .06 .01 .00 .00 .00 .00 .42
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 O .000000 .000000
2 H .000000 .000000
3 H .000000 .000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 1.79960 .30100
2 O 1 S -.01243 .16834
3 O 1 S -.13902 .19373
4 O 1 X 1.86526 .87120
5 O 1 Y 1.41555 .60659
6 O 1 Z 1.61496 .73463
7 O 1 X .01155 .17133
8 O 1 Y -.16840 .14387
9 O 1 Z -.03321 .17213
10 O 1 X .01092 .32575
11 O 1 Y -.05497 .27613
12 O 1 Z -.01724 .31185
13 O 1 XX .00175 .10652
14 O 1 YY .00129 .11799
15 O 1 ZZ .00000 .11266
16 O 1 XY .00155 .00000
17 O 1 XZ .00864 .00014
18 O 1 YZ .00000 .03257
19 O 1 XX .00027 .11798
20 O 1 YY .00034 .11408
21 O 1 ZZ .00000 .11370
22 O 1 XY .00021 .00000
23 O 1 XZ .00203 .00010
24 O 1 YZ .00000 .00143
25 O 1 XXX .00010 .19312
26 O 1 YYY .00069 .14799
27 O 1 ZZZ .00001 .16252
28 O 1 XXY .00008 .05230
29 O 1 XXZ .00013 .07061
30 O 1 YYX .00000 .09058
31 O 1 YYZ .00031 .10929
32 O 1 ZZX .00000 .09119
33 O 1 ZZY .00000 .09017
34 O 1 XYZ .00000 .00000
35 H 2 S .51847 .27157
36 H 2 S .19495 .11397
37 H 2 S -.00185 .01520
38 H 2 X .01725 .02823
39 H 2 Y .02769 .03650
40 H 2 Z .02358 .03748
41 H 2 X .03354 .07323
42 H 2 Y -.00995 .06415
43 H 2 Z .02804 .07727
44 H 2 XX .00232 .04843
45 H 2 YY .00220 .10118
46 H 2 ZZ .00298 .08449
47 H 2 XY .00142 .01714
48 H 2 XZ .00437 .00970
49 H 2 YZ .00000 .02073
50 H 3 S .51847 .27157
51 H 3 S .19495 .11397
52 H 3 S -.00185 .01520
53 H 3 X .01725 .02823
54 H 3 Y .02769 .03650
55 H 3 Z .02358 .03748
56 H 3 X .03354 .07323
57 H 3 Y -.00995 .06415
58 H 3 Z .02804 .07727
59 H 3 XX .00232 .04843
60 H 3 YY .00220 .10118
61 H 3 ZZ .00298 .08449
62 H 3 XY .00142 .01714
63 H 3 XZ .00437 .00970
64 H 3 YZ .00000 .02073
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 5.4357982
2 .4370866 .4891082
3 .4370866 -.0811805 .4891082
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 6.309971 -.309971 6.001466 -.001466
2 H .845014 .154986 .999267 .000733
3 H .845014 .154986 .999267 .000733
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 O 1.65 4.64 .02 .00 .00 .00 .00 6.31
2 H .71 .12 .01 .00 .00 .00 .00 .85
3 H .71 .12 .01 .00 .00 .00 .00 .85
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 .958 1.110 1 3 .958 1.110
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 O 2.220 2.220 .000
2 H 1.108 1.108 .000
3 H 1.108 1.108 .000
-----------------------------------------
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
SPIN DENS ALPHA DENS BETA DENS
1 O 6.0 .0000000 .07929 .07929
2 H 1.0 .0000000 .17956 .17956
3 H 1.0 .0000000 .17956 .17956
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
.000000 .000000 .123987 .00 (A.U.)
DX DY DZ /D/ (DEBYE)
.000000 .000000 2.013088 2.013088
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = .22 TOTAL CPU TIME = 9.5 ( .2 MIN)
TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 94.70%
580000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jul 15 23:48:55 2014
DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 9.541 + 0.00 = 9.541
1: 9.541 + 0.00 = 9.541
----------------------------------------
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