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qmcpack/labs/lab3_advanced_molecules/GAMESS/CI/CASCI/H2O.CASSCF.out

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----- GAMESS execution script 'rungms' -----
This job is running on host cab30
under operating system Linux at Wed Jul 9 17:35:47 PDT 2014
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
tmpfs 16347824 0 16347824 0% /tmp
GAMESS temporary binary files will be written to /var/tmp/mmorale/
GAMESS supplementary output files will be written to /nfs/tmp2/mmorale/QMCPACK_AFTERNOON_EXERCISES/H2O/GAMESS/CI
Copying input file H2O.CASSCF.inp to your run's scratch directory...
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/usr/gapps/qmc/codes/GAMESS/INTEL_May2013//gamess.01.x H2O.CASSCF
******************************************************
* GAMESS VERSION = 1 MAY 2013 (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, 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,
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: 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
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
EXECUTION OF GAMESS BEGUN Wed Jul 9 17:35:47 2014
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL SCFTYP=MCSCF 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> $SCF DIRSCF=.TRUE. $END
INPUT CARD> $GUESS GUESS=MOREAD NORB=57 $END
INPUT CARD> $MCSCF CISTEP=GUGA MAXIT=1000 FULLNR=.TRUE.
INPUT CARD> ACURCY=1.0D-5 $END
INPUT CARD> $DRT GROUP=C2v NMCC=0 NDOC=4 NALP=0 NVAL=4
INPUT CARD> ISTSYM=1 MXNINT= 500000 FORS=.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
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 0.0000000000 0.0000000000 0.0000000000
H 1.0 0.0000000000 -1.4308249289 1.1078707576
H 1.0 0.0000000000 1.4308249289 1.1078707576
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 O 2 H 3 H
1 O 0.0000000 0.9575970 * 0.9575970 *
2 H 0.9575970 * 0.0000000 1.5143200 *
3 H 0.9575970 * 1.5143200 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
O
1 S 1 0.1253460 0.055740958894
1 S 2 0.2680220 0.304847775189
1 S 3 0.5730980 0.453751665379
1 S 4 1.2254290 0.295925781768
1 S 5 2.6202770 0.019566985570
1 S 6 5.6028180 -0.128626905144
1 S 7 11.9802450 0.012023991133
1 S 8 25.6168010 0.000406999700
1 S 9 54.7752160 -0.000075999944
2 S 10 1.6866330 1.000000000000
3 S 11 0.2379970 1.000000000000
4 P 12 0.0835980 0.044957980603
4 P 13 0.1670170 0.150174935208
4 P 14 0.3336730 0.255998889550
4 P 15 0.6666270 0.281878878385
4 P 16 1.3318160 0.242834895230
4 P 17 2.6607610 0.161133930479
4 P 18 5.3157850 0.082307964489
4 P 19 10.6201080 0.039898982786
4 P 20 21.2173180 0.004678997981
5 P 21 0.1846960 1.000000000000
6 P 22 0.6006210 1.000000000000
7 D 23 0.6693400 1.000000000000
8 D 24 2.4042780 1.000000000000
9 F 25 1.4231040 1.000000000000
H
16 S 26 8.7008878 0.062718224627
16 S 27 1.9555205 0.261958542347
16 S 28 0.5590436 0.757010458132
17 S 29 0.1649254 1.000000000000
18 S 30 0.0320625 1.000000000000
19 P 31 0.7900744 1.000000000000
20 P 32 0.1523514 1.000000000000
21 D 33 0.8838179 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=MCSCF 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= DLB 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......... 0.00 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
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = F AOINTS =DUP
----------------------
MCSCF INPUT PARAMETERS
----------------------
CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F
SECULAR EQUATION METHOD CISTEP = GUGA
--- GENERAL INPUT OPTIONS:
MAXIT = 1000 MICIT = 1 ACURCY= 1.000E-05
DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10
EKT = F NPUNCH= 2 NWORD = 0
REGENERATE CI AFTER CONVERGENCE = NONE
DIABATIZATION AFTER CONVERGENCE = F
--- INPUT FOR FULLNR CONVERGER:
METHOD=DM2 FORS = F DROPC = T
LINSER= F FCORE = F NORB = 64
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= F
------------------------------------------
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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 11.11%
********************
1 ELECTRON INTEGRALS
********************
TIME TO DO ORDINARY INTEGRALS= 0.00
TIME TO DO ECP INTEGRALS= 0.00
TIME TO DO DIPOLE INTEGRALS= 0.00
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 10.00%
-------------
GUESS OPTIONS
-------------
GUESS =MOREAD NORB = 57 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.
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. BOTH SET(S).
8 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
1=A1 2=B2 3=A1 4=B1 5=A1 6=B2 7=A1
8=B2 9=A1 10=B1 11=A2 12=B2 13=A1 14=B2
15=A1 16=B1 17=B2 18=A1 19=B2 20=A1 21=A2
22=B1 23=A1 24=B2 25=A1 26=B1 27=B2 28=A2
29=A1 30=A1 31=B2 32=B1 33=A1 34=B2 35=A2
36=B1 37=A1 38=A2 39=B2 40=B1 41=B2 42=A1
43=A1 44=B2 45=B1 46=A1 47=A1 48=B2 49=B1
50=A2 51=B1 52=B2 53=A2 54=A1 55=A1 56=B2
57=A1
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 18.18%
----------------------
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 99331 WORDS OF MEMORY.
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 571
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2257
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 6628
II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 9017
II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 9017
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 9017
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC = 9017
II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC = 9017
II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 9017
II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 9017
II,JST,KST,LST = 17 1 1 1 NREC = 3 INTLOC = 6001
II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 5314
II,JST,KST,LST = 19 1 1 1 NREC = 5 INTLOC = 7274
II,JST,KST,LST = 20 1 1 1 NREC = 9 INTLOC =12231
II,JST,KST,LST = 21 1 1 1 NREC = 16 INTLOC = 1029
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 531281
36 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 47.62%
-----------------
MCSCF CALCULATION
-----------------
----- NUCLEAR ENERGY ----- = 6.9807632466
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=C2V NPRT= 0
FORS= T INTACT= F
FOCI= F MXNINT= 500000
SOCI= F MXNEME= 10000
IEXCIT= 0
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 4 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 0
NVAL= 4
THE MAXIMUM ELECTRON EXCITATION WILL BE 8
SYMMETRIES FOR THE 0 CORE, 8 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= A1 B2 A1 B1 A1 B2 A1 B2
DOC DOC DOC DOC VAL VAL VAL VAL
MOLECULAR CHARGE = 0
NUMBER OF ALPHA ELECTRONS = 4
NUMBER OF BETA ELECTRONS = 4
THE ELECTRONIC STATE IS 1-A1
THE DISTINCT ROW TABLE HAS 78 ROWS.
THE WAVEFUNCTION CONTAINS 508 WALKS (CSF-S).
TOTAL NUMBER OF INTEGRALS = 303
NUMBER OF INTEGRALS/GROUP = 303
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 508 FOR UNIT 11 508 FOR UNIT 12
30001 FOR UNIT 15 30001 FOR UNIT 16
...... END OF -DRT- GENERATION ......
STEP CPU TIME = 0.56 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 85.71%
FORCING -DROPC- FALSE, THERE ARE NO CORE ORBITALS
--------------------------------------------
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
--------------------------------------------
NUMBER OF CORE MOLECULAR ORBITALS = 0
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 8
TOTAL NUMBER OF MOLECULAR ORBITALS = 57
TOTAL NUMBER OF ATOMIC ORBITALS = 64
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
AO INTEGRALS WILL BE READ IN FROM DISK...
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 150000000
# OF WORDS NEEDED = 1145570
CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 36609
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 85.54%
------------------------
GUGA-CI INTEGRAL SORTING
------------------------
530209 WORDS NEEDED TO SORT 303 GUGA INTEGRALS IN MEMORY
150000000 WORDS ARE AVAILABLE
CHOOSING IN-MEMORY SORTING...
IN CORE ALGORITHM SORTED 17 NON-ZERO 1E- INTEGRALS
IN CORE ALGORITHM SORTED 247 NON-ZERO 2E- INTEGRALS
...... END OF INTEGRAL SORTING ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 85.54%
------------------------- ---------------------------------------
ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE
------------------------- ---------------------------------------
COMPUTING THE HAMILTONIAN FOR THE 508 CSF-S...
31507 IS THE TOTAL NUMBER OF GENERATED LOOPS
31507 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
0 WERE CREATED IMPLICITLY
31183 IS THE TOTAL NUMBER OF PROCESSED LOOPS
2515 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS.
28668 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 3 BUFFERS OF 10000 ELEMENTS.
...... END OF ENERGY MATRIX CALCULATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 86.75%
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 1
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 1
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 150000000
NUMBER OF WORDS USED = 198376
ENERGY MATRIX BUFFER SIZE = 10000
ITER. NO.JUST IMPROVED ENERGY AND STATE
0 50(MAX.TOL.STATE) -16.963505873 1
1 6 0.97834908 2 -16.966718050 1
2 5 0.28772988 2 -16.966799274 1
3 4 0.15923506 2 -16.966801751 1
4 3 0.05365370 2 -16.966801832 1
5 2 0.00003054 1 -16.966801835 1
6 1 0.00000489 1 -16.966801835 1
SOLUTION FOUND WITH INDIRECT METHOD
STATE # 1 ENERGY = -16.966801835
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.997821 22220000
...... END OF CI-MATRIX DIAGONALIZATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 86.90%
-------------------------------------
2-PARTICLE DENSITY MATRIX CALCULATION
-------------------------------------
2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S).
STATE WEIGHT ENERGY
1 1.000000 -16.9668018346
31507 -DM2- LOOPS WERE GENERATED
31507 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
0 WERE CREATED IMPLICITLY
1 RECORDS OF LENGTH500000 WRITTEN TO FILE 15
...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 85.88%
----------------------------------
2-PARTICLE DENSITY MATRIX LABELING
----------------------------------
546560 WORDS NEEDED TO LABEL DM2 MATRIX
1 RECORDS OF LENGTH500000 READ FROM FILE 15
1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16
...... END OF 2-PARTICLE DENSITY MATRIX LABELING ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 85.88%
--------------
-DM2- ORDERING
--------------
30703 WORDS NEEDED ( 150000000 AVAILABLE) TO ORDER DM2 IN MEMORY
CHOOSING IN MEMORY ORDERING...
1 RECORDS OF LENGTH 15000 READ FROM FILE 16
247 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15
...... END OF -DM2- ORDERING ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06%
-------------------------------- -----------------------------
MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS
-------------------------------- -----------------------------
MEMORY DEMAND FOR 2 ELECTRON NTN-RPH CONTRIBUTIONS
METHOD=DM2 NEEDS 118996 WORDS
METHOD=TEI NEEDS 42598 WORDS
TOTAL AVAILABLE MEMORY IS 150000000 WORDS
CHOOSING DM2 DRIVEN METHOD...
FORMING -LGR- + -COU- + -EXC- FROM (IJ//KL) INTEGRALS
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06%
FORMING -LGR- + -COU- + -EXC- FROM (AJ//KL) INTEGRALS
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06%
FORMING -COU- FROM (AB//KL) INTEGRALS
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06%
FORMING -EXC- FROM (AJ//BL) INTEGRALS
..... DONE WITH 2 ELECTRON CONTRIBUTIONS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06%
..... DONE WITH 1 ELECTRON CONTRIBUTIONS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06%
NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 131
..... DONE SOLVING NEWTON-RAPHSON EQUATIONS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06%
..... DONE WITH NTN-RPH ORBITAL ROTATIONS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 86.05%
MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 118996 WORDS.
ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP
1 -16.966801835 -0.966801835 0.006353 18 7 5.000E-01 1 0.0000
2 -16.996700918 -0.029899084 0.012767 14 8 2.793E-01 1 0.0000
3 -17.016446438 -0.019745520 0.007115 57 3 4.234E-01 1 0.0110
4 -17.032297954 -0.015851516 0.011359 57 3 2.864E-01 1 0.0119
5 -17.043104340 -0.010806386 0.003515 57 3 3.965E-01 1 0.0064
6 -17.049214576 -0.006110236 0.001803 17 6 1.883E-01 1 0.0029
7 -17.051482254 -0.002267678 0.000524 17 6 1.497E-02 1 0.0000
8 -17.051630521 -0.000148268 0.000143 20 5 1.504E-04 1 0.0000
9 -17.051635082 -0.000004561 0.000060 20 5 3.739E-05 1 0.0000
10 -17.051636152 -0.000001070 0.000025 20 5 1.046E-05 1 0.0000
11 -17.051636428 -0.000000276 0.000011 56 6 2.922E-06 1 0.0000
12 -17.051636503 -0.000000075 0.000008 41 8 1.013E-06 1 0.0000
13 -17.051636503 0.000000000 0.000008 41 8 1.002E-06 1 0.0000
--------------------
LAGRANGIAN CONVERGED
--------------------
FINAL MCSCF ENERGY IS -17.0516365031 AFTER 13 ITERATIONS
-MCCI- BASED ON OPTIMIZED ORBITALS
----------------------------------
PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW,
THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT
CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH
THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE
CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU
MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC.
STATE # 1 ENERGY = -17.051636503
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.983927 22220000
4 -0.064697 20220002
42 -0.067118 21120011
96 -0.060500 22020020
251 0.051360 12121010
DENSITY MATRIX OVER ACTIVE MO-S
1 2 3 4 5
1 1.9874326
2 0.0000000 1.9746833
3 -0.0028678 0.0000000 1.9752159
4 0.0000000 0.0000000 0.0000000 1.9991032
5 0.0158440 0.0000000 -0.0137026 0.0000000 0.0121908
6 0.0000000 -0.0112159 0.0000000 0.0000000 0.0000000
7 -0.0016664 0.0000000 0.0270755 0.0000000 0.0025698
8 0.0000000 -0.0170295 0.0000000 0.0000000 0.0000000
6 7 8
6 0.0049311
7 0.0000000 0.0231623
8 0.0060972 0.0000000 0.0232809
FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK...
0 FILLED, 8 ACTIVE, AND 49 VIRTUAL ORBITALS WILL BE CANONICALIZED
----------------------
MCSCF NATURAL ORBITALS
----------------------
1 2 3 4 5
1.9991 1.9883 1.9750 1.9749 0.0249
B1 A1 A1 B2 B2
1 O 1 S 0.000000 0.909439 -0.038651 0.000000 0.000000
2 O 1 S 0.000000 -0.005200 -0.007883 0.000000 0.000000
3 O 1 S 0.000000 -0.074303 -0.110085 0.000000 0.000000
4 O 1 X 0.935393 0.000000 0.000000 0.000000 0.000000
5 O 1 Y 0.000000 0.000000 0.000000 0.762217 1.455608
6 O 1 Z 0.000000 -0.121057 0.831439 0.000000 0.000000
7 O 1 X 0.008743 0.000000 0.000000 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 -0.122526 -0.610873
9 O 1 Z 0.000000 -0.039576 -0.028438 0.000000 0.000000
10 O 1 X 0.007213 0.000000 0.000000 0.000000 0.000000
11 O 1 Y 0.000000 0.000000 0.000000 -0.042498 -0.385074
12 O 1 Z 0.000000 -0.016037 -0.024617 0.000000 0.000000
13 O 1 XX 0.000000 0.004232 -0.014248 0.000000 0.000000
14 O 1 YY 0.000000 0.001885 -0.001409 0.000000 0.000000
15 O 1 ZZ 0.000000 -0.006117 0.015658 0.000000 0.000000
16 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
17 O 1 XZ 0.016661 0.000000 0.000000 0.000000 0.000000
18 O 1 YZ 0.000000 0.000000 0.000000 0.017847 -0.069621
19 O 1 XX 0.000000 -0.002580 -0.006122 0.000000 0.000000
20 O 1 YY 0.000000 0.002490 0.000965 0.000000 0.000000
21 O 1 ZZ 0.000000 0.000090 0.005158 0.000000 0.000000
22 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
23 O 1 XZ 0.005001 0.000000 0.000000 0.000000 0.000000
24 O 1 YZ 0.000000 0.000000 0.000000 0.012748 -0.013886
25 O 1 XXX -0.003577 0.000000 0.000000 0.000000 0.000000
26 O 1 YYY 0.000000 0.000000 0.000000 0.001719 0.000504
27 O 1 ZZZ 0.000000 -0.001292 -0.001410 0.000000 0.000000
28 O 1 XXY 0.000000 0.000000 0.000000 -0.005025 -0.012956
29 O 1 XXZ 0.000000 -0.000582 -0.004553 0.000000 0.000000
30 O 1 YYX 0.003299 0.000000 0.000000 0.000000 0.000000
31 O 1 YYZ 0.000000 0.002316 0.006445 0.000000 0.000000
32 O 1 ZZX 0.001500 0.000000 0.000000 0.000000 0.000000
33 O 1 ZZY 0.000000 0.000000 0.000000 0.002718 0.012280
34 O 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
35 H 2 S 0.000000 0.100514 0.195194 -0.257873 0.418810
36 H 2 S 0.000000 0.024798 0.068722 -0.195290 0.156791
37 H 2 S 0.000000 0.001125 -0.006422 0.010124 0.040880
38 H 2 X 0.025246 0.000000 0.000000 0.000000 0.000000
39 H 2 Y 0.000000 0.019647 0.024978 -0.018949 -0.027732
40 H 2 Z 0.000000 -0.018060 0.004576 0.026640 0.013009
41 H 2 X 0.031413 0.000000 0.000000 0.000000 0.000000
42 H 2 Y 0.000000 0.012160 0.001144 -0.029828 -0.002050
43 H 2 Z 0.000000 -0.017188 0.026724 0.015061 0.021618
44 H 2 XX 0.000000 -0.002890 -0.002716 0.004642 0.014667
45 H 2 YY 0.000000 0.002733 0.005882 -0.001729 -0.015575
46 H 2 ZZ 0.000000 0.000157 -0.003167 -0.002913 0.000908
47 H 2 XY 0.005238 0.000000 0.000000 0.000000 0.000000
48 H 2 XZ -0.003454 0.000000 0.000000 0.000000 0.000000
49 H 2 YZ 0.000000 -0.005371 -0.000488 0.007689 0.025445
50 H 3 S 0.000000 0.100514 0.195194 0.257873 -0.418810
51 H 3 S 0.000000 0.024798 0.068722 0.195290 -0.156791
52 H 3 S 0.000000 0.001125 -0.006422 -0.010124 -0.040880
53 H 3 X 0.025246 0.000000 0.000000 0.000000 0.000000
54 H 3 Y 0.000000 -0.019647 -0.024978 -0.018949 -0.027732
55 H 3 Z 0.000000 -0.018060 0.004576 -0.026640 -0.013009
56 H 3 X 0.031413 0.000000 0.000000 0.000000 0.000000
57 H 3 Y 0.000000 -0.012160 -0.001144 -0.029828 -0.002050
58 H 3 Z 0.000000 -0.017188 0.026724 -0.015061 -0.021618
59 H 3 XX 0.000000 -0.002890 -0.002716 -0.004642 -0.014667
60 H 3 YY 0.000000 0.002733 0.005882 0.001729 0.015575
61 H 3 ZZ 0.000000 0.000157 -0.003167 0.002913 -0.000908
62 H 3 XY -0.005238 0.000000 0.000000 0.000000 0.000000
63 H 3 XZ -0.003454 0.000000 0.000000 0.000000 0.000000
64 H 3 YZ 0.000000 0.005371 0.000488 0.007689 0.025445
6 7 8
0.0235 0.0113 0.0031
A1 A1 B2
1 O 1 S 0.431116 -1.304770 0.000000
2 O 1 S 0.057352 -0.426007 0.000000
3 O 1 S -0.134429 1.434362 0.000000
4 O 1 X 0.000000 0.000000 0.000000
5 O 1 Y 0.000000 0.000000 -0.542836
6 O 1 Z 1.438047 0.646715 0.000000
7 O 1 X 0.000000 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.439905
9 O 1 Z -0.743181 -0.543243 0.000000
10 O 1 X 0.000000 0.000000 0.000000
11 O 1 Y 0.000000 0.000000 0.550273
12 O 1 Z -0.416780 -0.420633 0.000000
13 O 1 XX 0.011716 0.045886 0.000000
14 O 1 YY -0.023052 0.003007 0.000000
15 O 1 ZZ 0.011336 -0.048893 0.000000
16 O 1 XY 0.000000 0.000000 0.000000
17 O 1 XZ 0.000000 0.000000 0.000000
18 O 1 YZ 0.000000 0.000000 -0.523201
19 O 1 XX -0.008555 0.051644 0.000000
20 O 1 YY 0.008204 0.002981 0.000000
21 O 1 ZZ 0.000352 -0.054625 0.000000
22 O 1 XY 0.000000 0.000000 0.000000
23 O 1 XZ 0.000000 0.000000 0.000000
24 O 1 YZ 0.000000 0.000000 -0.381711
25 O 1 XXX 0.000000 0.000000 0.000000
26 O 1 YYY 0.000000 0.000000 -0.009676
27 O 1 ZZZ 0.006194 0.015579 0.000000
28 O 1 XXY 0.000000 0.000000 0.003577
29 O 1 XXZ -0.015613 -0.004897 0.000000
30 O 1 YYX 0.000000 0.000000 0.000000
31 O 1 YYZ 0.007303 -0.016004 0.000000
32 O 1 ZZX 0.000000 0.000000 0.000000
33 O 1 ZZY 0.000000 0.000000 0.009405
34 O 1 XYZ 0.000000 0.000000 0.000000
35 H 2 S -0.384525 0.236003 0.103271
36 H 2 S -0.085891 -0.046916 0.099484
37 H 2 S 0.002387 0.017055 -0.018052
38 H 2 X 0.000000 0.000000 0.000000
39 H 2 Y -0.013010 0.037751 0.159199
40 H 2 Z -0.052615 -0.090381 -0.051070
41 H 2 X 0.000000 0.000000 0.000000
42 H 2 Y 0.015048 -0.008227 0.071169
43 H 2 Z -0.065012 -0.065697 -0.011545
44 H 2 XX -0.009259 -0.010763 -0.042973
45 H 2 YY -0.002493 -0.002367 0.054284
46 H 2 ZZ 0.011753 0.013129 -0.011311
47 H 2 XY 0.000000 0.000000 0.000000
48 H 2 XZ 0.000000 0.000000 0.000000
49 H 2 YZ -0.032615 -0.026796 -0.059140
50 H 3 S -0.384525 0.236003 -0.103271
51 H 3 S -0.085891 -0.046916 -0.099484
52 H 3 S 0.002387 0.017055 0.018052
53 H 3 X 0.000000 0.000000 0.000000
54 H 3 Y 0.013010 -0.037751 0.159199
55 H 3 Z -0.052615 -0.090381 0.051070
56 H 3 X 0.000000 0.000000 0.000000
57 H 3 Y -0.015048 0.008227 0.071169
58 H 3 Z -0.065012 -0.065697 0.011545
59 H 3 XX -0.009259 -0.010763 0.042973
60 H 3 YY -0.002493 -0.002367 -0.054284
61 H 3 ZZ 0.011753 0.013129 0.011311
62 H 3 XY 0.000000 0.000000 0.000000
63 H 3 XZ 0.000000 0.000000 0.000000
64 H 3 YZ 0.032615 0.026796 -0.059140
------------------------
MCSCF OPTIMIZED ORBITALS
------------------------
1 2 3 4 5
-1.3487 -0.7152 -0.5804 -0.5145 0.8013
A1 B2 A1 B1 A1
1 O 1 S 0.857620 0.000000 -0.308101 0.000000 0.747810
2 O 1 S -0.006908 0.000000 -0.006134 0.000000 0.163211
3 O 1 S -0.105123 0.000000 -0.082518 0.000000 -0.492986
4 O 1 X 0.000000 0.000000 0.000000 0.935393 0.000000
5 O 1 Y 0.000000 0.759246 0.000000 0.000000 0.000000
6 O 1 Z 0.128904 0.000000 0.828934 0.000000 1.228539
7 O 1 X 0.000000 0.000000 0.000000 0.008743 0.000000
8 O 1 Y 0.000000 -0.120989 0.000000 0.000000 0.000000
9 O 1 Z -0.044530 0.000000 -0.014980 0.000000 -0.581702
10 O 1 X 0.000000 0.000000 0.000000 0.007213 0.000000
11 O 1 Y 0.000000 -0.041157 0.000000 0.000000 0.000000
12 O 1 Z -0.021541 0.000000 -0.018540 0.000000 -0.296895
13 O 1 XX -0.000267 0.000000 -0.014859 0.000000 -0.000281
14 O 1 YY 0.001411 0.000000 -0.001889 0.000000 -0.023063
15 O 1 ZZ -0.001144 0.000000 0.016747 0.000000 0.023344
16 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
17 O 1 XZ 0.000000 0.000000 0.000000 0.016661 0.000000
18 O 1 YZ 0.000000 0.017239 0.000000 0.000000 0.000000
19 O 1 XX -0.004331 0.000000 -0.005058 0.000000 -0.021347
20 O 1 YY 0.002649 0.000000 0.000175 0.000000 0.007186
21 O 1 ZZ 0.001682 0.000000 0.004883 0.000000 0.014161
22 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
23 O 1 XZ 0.000000 0.000000 0.000000 0.005001 0.000000
24 O 1 YZ 0.000000 0.012248 0.000000 0.000000 0.000000
25 O 1 XXX 0.000000 0.000000 0.000000 -0.003577 0.000000
26 O 1 YYY 0.000000 0.001705 0.000000 0.000000 0.000000
27 O 1 ZZZ -0.001680 0.000000 -0.000962 0.000000 0.002050
28 O 1 XXY 0.000000 -0.005000 0.000000 0.000000 0.000000
29 O 1 XXZ -0.001882 0.000000 -0.004164 0.000000 -0.013872
30 O 1 YYX 0.000000 0.000000 0.000000 0.003299 0.000000
31 O 1 YYZ 0.004136 0.000000 0.005455 0.000000 0.011121
32 O 1 ZZX 0.000000 0.000000 0.000000 0.001500 0.000000
33 O 1 ZZY 0.000000 0.002712 0.000000 0.000000 0.000000
34 O 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
35 H 2 S 0.154327 -0.258372 0.156800 0.000000 -0.431413
36 H 2 S 0.044299 -0.195394 0.058284 0.000000 -0.071139
37 H 2 S -0.000860 0.010037 -0.006463 0.000000 -0.002010
38 H 2 X 0.000000 0.000000 0.000000 0.025246 0.000000
39 H 2 Y 0.026164 -0.018689 0.018022 0.000000 -0.022090
40 H 2 Z -0.015701 0.026550 0.009756 0.000000 -0.028058
41 H 2 X 0.000000 0.000000 0.000000 0.031413 0.000000
42 H 2 Y 0.011937 -0.029728 -0.002538 0.000000 0.016651
43 H 2 Z -0.008290 0.015012 0.030657 0.000000 -0.046270
44 H 2 XX -0.003541 0.004561 -0.001729 0.000000 -0.006242
45 H 2 YY 0.004365 -0.001631 0.004804 0.000000 -0.001805
46 H 2 ZZ -0.000825 -0.002929 -0.003075 0.000000 0.008047
47 H 2 XY 0.000000 0.000000 0.000000 0.005238 0.000000
48 H 2 XZ 0.000000 0.000000 0.000000 -0.003454 0.000000
49 H 2 YZ -0.005194 0.007569 0.001148 0.000000 -0.024784
50 H 3 S 0.154327 0.258372 0.156800 0.000000 -0.431413
51 H 3 S 0.044299 0.195394 0.058284 0.000000 -0.071139
52 H 3 S -0.000860 -0.010037 -0.006463 0.000000 -0.002010
53 H 3 X 0.000000 0.000000 0.000000 0.025246 0.000000
54 H 3 Y -0.026164 -0.018689 -0.018022 0.000000 0.022090
55 H 3 Z -0.015701 -0.026550 0.009756 0.000000 -0.028058
56 H 3 X 0.000000 0.000000 0.000000 0.031413 0.000000
57 H 3 Y -0.011937 -0.029728 0.002538 0.000000 -0.016651
58 H 3 Z -0.008290 -0.015012 0.030657 0.000000 -0.046270
59 H 3 XX -0.003541 -0.004561 -0.001729 0.000000 -0.006242
60 H 3 YY 0.004365 0.001631 0.004804 0.000000 -0.001805
61 H 3 ZZ -0.000825 0.002929 -0.003075 0.000000 0.008047
62 H 3 XY 0.000000 0.000000 0.000000 -0.005238 0.000000
63 H 3 XZ 0.000000 0.000000 0.000000 -0.003454 0.000000
64 H 3 YZ 0.005194 0.007569 -0.001148 0.000000 0.024784
6 7 8 9 10
0.8018 1.2455 2.2277 0.0850 0.0982
B2 A1 B2 A1 B2
1 O 1 S 0.000000 -1.152043 0.000000 -0.020622 0.000000
2 O 1 S 0.000000 -0.397665 0.000000 -0.006362 0.000000
3 O 1 S 0.000000 1.353591 0.000000 -0.691083 0.000000
4 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 O 1 Y 1.420631 0.000000 0.632292 0.000000 -0.051970
6 O 1 Z 0.000000 0.989500 0.000000 -0.031622 0.000000
7 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 O 1 Y -0.582887 0.000000 -0.476759 0.000000 0.406737
9 O 1 Z 0.000000 -0.713597 0.000000 -0.344606 0.000000
10 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
11 O 1 Y -0.350622 0.000000 -0.572939 0.000000 -0.047614
12 O 1 Z 0.000000 -0.512393 0.000000 -0.011802 0.000000
13 O 1 XX 0.000000 0.047358 0.000000 0.017683 0.000000
14 O 1 YY 0.000000 -0.002918 0.000000 -0.008327 0.000000
15 O 1 ZZ 0.000000 -0.044440 0.000000 -0.009355 0.000000
16 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
17 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
18 O 1 YZ -0.101587 0.000000 0.517965 0.000000 -0.029499
19 O 1 XX 0.000000 0.047796 0.000000 -0.002658 0.000000
20 O 1 YY 0.000000 0.004962 0.000000 0.002675 0.000000
21 O 1 ZZ 0.000000 -0.052758 0.000000 -0.000017 0.000000
22 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
23 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
24 O 1 YZ -0.037278 0.000000 0.380156 0.000000 -0.007892
25 O 1 XXX 0.000000 0.000000 0.000000 0.000000 0.000000
26 O 1 YYY -0.000089 0.000000 0.009691 0.000000 -0.000341
27 O 1 ZZZ 0.000000 0.016636 0.000000 0.001394 0.000000
28 O 1 XXY -0.012719 0.000000 -0.004373 0.000000 0.001010
29 O 1 XXZ 0.000000 -0.008689 0.000000 0.002095 0.000000
30 O 1 YYX 0.000000 0.000000 0.000000 0.000000 0.000000
31 O 1 YYZ 0.000000 -0.013632 0.000000 -0.003966 0.000000
32 O 1 ZZX 0.000000 0.000000 0.000000 0.000000 0.000000
33 O 1 ZZY 0.012838 0.000000 -0.008629 0.000000 -0.000552
34 O 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
35 H 2 S 0.423988 0.131303 -0.077739 0.067348 -0.025389
36 H 2 S 0.162321 -0.067052 -0.089954 0.770691 0.300082
37 H 2 S 0.039709 0.017104 0.020542 -0.731706 2.480276
38 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
39 H 2 Y -0.017932 0.033271 -0.160629 0.025422 -0.008834
40 H 2 Z 0.009887 -0.100773 0.051811 -0.016121 0.000912
41 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
42 H 2 Y 0.002281 -0.004136 -0.071204 0.127922 0.384933
43 H 2 Z 0.020890 -0.080017 0.012872 -0.110755 -0.084391
44 H 2 XX 0.012008 -0.012760 0.043800 -0.002232 -0.000026
45 H 2 YY -0.012215 -0.002914 -0.055141 0.002021 0.003589
46 H 2 ZZ 0.000208 0.015674 0.011341 0.000212 -0.003563
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0.3607 0.3890 0.4163 0.4190 0.5342
B1 A1 A2 B2 A1
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0.5703 0.7874 0.7935 1.0366 1.3707
B2 B1 A1 B2 A1
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21 22 23 24 25
1.4717 1.5700 1.6746 1.6858 2.0679
B2 A1 A2 B1 A1
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26 27 28 29 30
2.0960 2.2861 2.3784 2.5763 2.5911
B2 B1 A2 B2 A1
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31 32 33 34 35
2.7618 2.8976 2.9166 3.0993 3.2351
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4.0368 4.0465 4.6183 4.8132 5.9686
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6.2083 6.6691 6.6847 6.7288 6.8253
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7.0873 7.1977 7.3145 7.3223 7.6492
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40 H 2 Z -0.247085 0.707578
41 H 2 X 0.000000 0.000000
42 H 2 Y 0.247341 0.276550
43 H 2 Z -0.317563 -0.109304
44 H 2 XX 0.113112 0.268268
45 H 2 YY 0.130941 -0.185946
46 H 2 ZZ -0.244053 -0.082322
47 H 2 XY 0.000000 0.000000
48 H 2 XZ 0.000000 0.000000
49 H 2 YZ 0.104483 0.438296
50 H 3 S -1.516400 -0.922846
51 H 3 S -1.204184 0.645246
52 H 3 S -0.033184 -0.028404
53 H 3 X 0.000000 0.000000
54 H 3 Y 0.713540 0.798025
55 H 3 Z 0.247085 0.707578
56 H 3 X 0.000000 0.000000
57 H 3 Y 0.247341 -0.276550
58 H 3 Z 0.317563 -0.109304
59 H 3 XX -0.113112 0.268268
60 H 3 YY -0.130941 -0.185946
61 H 3 ZZ 0.244053 -0.082322
62 H 3 XY 0.000000 0.000000
63 H 3 XZ 0.000000 0.000000
64 H 3 YZ 0.104483 -0.438296
.....DONE WITH MCSCF ITERATIONS.....
STEP CPU TIME = 0.86 TOTAL CPU TIME = 1.6 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 93.02%
----------------------------------------------------------------
PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -41.4515570323
TWO ELECTRON ENERGY = 17.4191572825
NUCLEAR REPULSION ENERGY = 6.9807632466
------------------
TOTAL ENERGY = -17.0516365031
ELECTRON-ELECTRON POTENTIAL ENERGY = 17.4191572825
NUCLEUS-ELECTRON POTENTIAL ENERGY = -54.9087957028
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.9807632466
------------------
TOTAL POTENTIAL ENERGY = -30.5088751736
TOTAL KINETIC ENERGY = 13.4572386705
VIRIAL RATIO (V/T) = 2.2670977249
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
1.999103 1.988276 1.974971 1.974896 0.024926
1 1.892383 1.678008 1.476108 1.173508 0.014349
2 0.053360 0.155134 0.249432 0.400694 0.005289
3 0.053360 0.155134 0.249432 0.400694 0.005289
6 7 8
0.023455 0.011300 0.003073
1 0.014294 0.010072 0.002727
2 0.004580 0.000614 0.000173
3 0.004580 0.000614 0.000173
WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 1.78794 0.29858
2 O 1 S -0.00504 0.17031
3 O 1 S -0.15616 0.19346
4 O 1 X 1.86411 0.87113
5 O 1 Y 1.43285 0.61239
6 O 1 Z 1.61787 0.73441
7 O 1 X 0.01300 0.17112
8 O 1 Y -0.17858 0.14163
9 O 1 Z -0.02804 0.17706
10 O 1 X 0.01345 0.32649
11 O 1 Y -0.07724 0.26906
12 O 1 Z -0.04270 0.30193
13 O 1 XX 0.00184 0.10496
14 O 1 YY 0.00130 0.11788
15 O 1 ZZ 0.00000 0.11101
16 O 1 XY 0.00150 0.00000
17 O 1 XZ 0.01017 0.00012
18 O 1 YZ 0.00000 0.03570
19 O 1 XX 0.00030 0.11684
20 O 1 YY 0.00035 0.11391
21 O 1 ZZ 0.00000 0.11393
22 O 1 XY 0.00021 0.00000
23 O 1 XZ 0.00291 0.00010
24 O 1 YZ 0.00000 0.00234
25 O 1 XXX 0.00010 0.19354
26 O 1 YYY 0.00073 0.14457
27 O 1 ZZZ 0.00001 0.15724
28 O 1 XXY 0.00008 0.05087
29 O 1 XXZ 0.00015 0.06801
30 O 1 YYX 0.00000 0.09069
31 O 1 YYZ 0.00031 0.10705
32 O 1 ZZX 0.00000 0.09137
33 O 1 ZZY 0.00000 0.08879
34 O 1 XYZ 0.00000 0.00000
35 H 2 S 0.52763 0.27618
36 H 2 S 0.20567 0.11610
37 H 2 S -0.00183 0.01570
38 H 2 X 0.01706 0.02806
39 H 2 Y 0.02540 0.03584
40 H 2 Z 0.02273 0.03767
41 H 2 X 0.03195 0.07230
42 H 2 Y -0.00878 0.06432
43 H 2 Z 0.03657 0.08266
44 H 2 XX 0.00211 0.04902
45 H 2 YY 0.00208 0.10086
46 H 2 ZZ 0.00293 0.08430
47 H 2 XY 0.00142 0.01716
48 H 2 XZ 0.00433 0.00976
49 H 2 YZ 0.00000 0.02181
50 H 3 S 0.52763 0.27618
51 H 3 S 0.20567 0.11610
52 H 3 S -0.00183 0.01570
53 H 3 X 0.01706 0.02806
54 H 3 Y 0.02540 0.03584
55 H 3 Z 0.02273 0.03767
56 H 3 X 0.03195 0.07230
57 H 3 Y -0.00878 0.06432
58 H 3 Z 0.03657 0.08266
59 H 3 XX 0.00211 0.04902
60 H 3 YY 0.00208 0.10086
61 H 3 ZZ 0.00293 0.08430
62 H 3 XY 0.00142 0.01716
63 H 3 XZ 0.00433 0.00976
64 H 3 YZ 0.00000 0.02181
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 5.3838126
2 0.4388182 0.5155553
3 0.4388182 -0.0850981 0.5155553
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 6.261449 -0.261449 5.976496 0.023504
2 H 0.869275 0.130725 1.011752 -0.011752
3 H 0.869275 0.130725 1.011752 -0.011752
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 O 1.63 4.61 0.02 0.00 0.00 0.00 0.00 6.26
2 H 0.73 0.12 0.01 0.00 0.00 0.00 0.00 0.87
3 H 0.73 0.12 0.01 0.00 0.00 0.00 0.00 0.87
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.123987 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 1.920856 1.920856
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.6 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 92.49%
1145570 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Wed Jul 9 17:35:49 2014
DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 1.109 + 0.563 = 1.673
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node cab30 were:
-rw------- 1 mmorale mmorale 62244 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F05
-rw------- 1 mmorale mmorale 6480576 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F08
-rw------- 1 mmorale mmorale 553280 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F09
-rw------- 1 mmorale mmorale 2781200 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F10
-rw------- 1 mmorale mmorale 288424 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F11
-rw------- 1 mmorale mmorale 4256 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F12
-rw------- 1 mmorale mmorale 4000008 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F14
-rw------- 1 mmorale mmorale 180312 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F15
-rw------- 1 mmorale mmorale 72352 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F16
Wed Jul 9 17:35:52 PDT 2014
0.343u 0.089s 0:05.48 7.6% 0+0k 8136+1088io 18pf+0w
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