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----- GAMESS execution script 'rungms' -----
This job is running on host n118
under operating system Linux at Thu Jul 14 18:58:04 EDT 2016
PBS has assigned the following compute nodes to this run:
n118
Available scratch disk space at beginning of the job is
Filesystem Size Used Avail Use% Mounted on
/dev/sda2 229G 29K 217G 1% /scratch
Copying input file aldet5.inp.gamin to your run's scratch directory...
Copying input file aldet5.inp to your run's scratch directory...
******************************************************
* 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
PARALLEL VERSION RUNNING ON 8 PROCESSORS IN 1 NODES.
EXECUTION OF GAMESS BEGUN Thu Jul 14 18:58:05 2016
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $SYSTEM MWORDS=200 MEMDDI=100 $END
INPUT CARD> $BASIS GBASIS=CCD $END
INPUT CARD> $CONTRL SCFTYP=mcscf ispher=1 $END
INPUT CARD> $mcscf cistep=aldet $end
INPUT CARD> $DET ncore=0 nact=5 nels=2 nstate=1 $end
INPUT CARD> $GUESS GUESS=hcore $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>h2
INPUT CARD>dnh 4
INPUT CARD>
INPUT CARD>H 1 0.00 0.00 0.37
INPUT CARD> $END
INPUT CARD>
200000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=CCD IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
h2
THE POINT GROUP OF THE MOLECULE IS DNH
THE ORDER OF THE PRINCIPAL AXIS IS 4
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 0.0000000000 0.0000000000 -0.6991986155
H 1.0 0.0000000000 0.0000000000 0.6991986155
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 H 2 H
1 H 0.0000000 0.7400000 *
2 H 0.7400000 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
H
4 S 1 13.0100000 0.033498726390
4 S 2 1.9620000 0.234800801174
4 S 3 0.4446000 0.813682957883
5 S 4 0.1220000 1.000000000000
6 P 5 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 6
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 10
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 = 2
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 1
TOTAL NUMBER OF ATOMS = 2
THE NUCLEAR REPULSION ENERGY IS 0.7151043909
THIS MOLECULE IS RECOGNIZED AS BEING LINEAR,
ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06
$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 =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= 200000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 100 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 8 PROCESSORS IS 12500000 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 212500000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150
----------------
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 = T FULLNR = F QUD = F JACOBI = F
SECULAR EQUATION METHOD CISTEP = ALDET
--- GENERAL INPUT OPTIONS:
MAXIT = 60 MICIT = 5 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 SOSCF CONVERGER:
FORS = T NOFO = 1
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= F
------------------------------------------
THE POINT GROUP IS DNH, NAXIS= 4, ORDER=16
------------------------------------------
-- 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 10
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1G = 3 A1U = 0 B1G = 0 B1U = 0 A2G = 0
A2U = 3 B2G = 0 B2U = 0 EG = 1 EU = 1
..... DONE SETTING UP THE RUN .....
CPU 0: STEP CPU TIME= 0.09 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 55.56%
********************
1 ELECTRON INTEGRALS
********************
TIME TO DO DIPOLE INTEGRALS= 0.00
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 55.56%
-------------
GUESS OPTIONS
-------------
GUESS =HCORE 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 HCORE ROUTINE.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
1=A1G 2=A2U 3=A1G 4=A2U 5=EU 6=EU 7=A1G
8=EG 9=EG 10=A2U
...... END OF INITIAL ORBITAL SELECTION ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 55.56%
----------------------
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 89377 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 = 34
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 84
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 169
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 512
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 55.00%
-----------------
MCSCF CALCULATION
-----------------
----- NUCLEAR ENERGY ----- = 0.7151043909
--------------------------------------------------
AMES LABORATORY DETERMINANTAL FULL CI
PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
--------------------------------------------------
THE POINT GROUP = C1
THE STATE SYMMETRY = A
NUMBER OF CORE ORBITALS = 0
NUMBER OF ACTIVE ORBITALS = 5
NUMBER OF ALPHA ELECTRONS = 1 ( 1 ACTIVE)
NUMBER OF BETA ELECTRONS = 1 ( 1 ACTIVE)
NUMBER OF OCCUPIED ORBITALS = 5
NUMBER OF CI STATES REQUESTED = 1
NUMBER OF CI STARTING VECTORS = 1
MAX. NO. OF CI EXPANSION VECTORS = 10
SIZE OF INITIAL CI GUESS MATRIX = 300
MAX. NO. OF CI ITERS/STATE = 100
CI DIAGONALIZATION CRITERION = 1.00E-05
PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T.
STATE= 1 DM2 WEIGHT= 1.00000
CORRELATION ENERGY ANALYSIS = F
SYMMETRIES FOR THE 0 CORE, 5 ACTIVE ARE
ACTIVE= A A A A A
OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 361 WORDS
WITH A MAXIMUM OF 81 PHYSICAL RECORDS OF 2048 WORDS
------------------------------
CASSCF INTEGRAL TRANSFORMATION
------------------------------
AO INTEGRALS WILL BE READ IN FROM DISK...
NUMBER OF CORE MOLECULAR ORBITALS = 0
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 5
TOTAL NUMBER OF MOLECULAR ORBITALS = 10
TOTAL NUMBER OF ATOMIC ORBITALS = 10
MEMORY WHICH WOULD BE NEEDED FOR SINGLE PASS TRANSFORMATION = 63858
----- CHOOSING THREE STEPS TRANSFORMATION -----
NUMBER OF WORDS USED = 61563
NUMBER OF WORDS AVAILABLE = 200000000
NUMBER OF PASSES = 8
PASS # 1 COMPLETED IN 0.0 SECONDS.
PASS # 2 IS ASSIGNED TO A DIFFERENT PROCESSOR.
PASS # 3 IS ASSIGNED TO A DIFFERENT PROCESSOR.
PASS # 4 IS ASSIGNED TO A DIFFERENT PROCESSOR.
PASS # 5 IS ASSIGNED TO A DIFFERENT PROCESSOR.
PASS # 6 COMPLETED IN 0.0 SECONDS.
PASS # 7 IS ASSIGNED TO A DIFFERENT PROCESSOR.
PASS # 8 IS ASSIGNED TO A DIFFERENT PROCESSOR.
----- NUCLEAR REPULSION ENERGY = 0.71510439
----- FROZEN CORE ENERGY = 0.00000000
... SYMMETRY ... CPU = 0.00
... (PQ|RS) -> (PQ|KL) ... CPU = 0.00
... (PQ|KL) -> (IJ|KL) ... CPU = 0.01
NUMBER OF (PQ|KL) INTEGRALS WRITTEN 325
NUMBER OF (IJ|KL) INTEGRALS WRITTEN 44
..... END OF CAS INTEGRAL TRANSFORMATION .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 54.55%
--------------------------------------------------
AMES LABORATORY DETERMINANTAL FULL CI
PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
--------------------------------------------------
THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A
IN POINT GROUP C1 WITH SZ= 0.0 IS 25
WHICH INCLUDES 15 CSFS WITH S= 0.0
WHICH INCLUDES 10 CSFS WITH S= 1.0
THE DETERMINANT FULL CI REQUIRES 170339 WORDS
SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION...
CI EIGENVECTORS WILL BE LABELED IN GROUP=C1
PRINTING CI COEFFICIENTS LARGER THAN 0.050000
STATE 1 ENERGY= -1.1533215936 S= 0.00 SZ= 0.00 SPACE SYM=A
ALPHA |BETA | COEFFICIENT
-------|-------|------------
10000 | 10000 | 0.9609802
10000 | 00100 | 0.1787894
00100 | 10000 | 0.1787894
01000 | 01000 | -0.0880810
..... DONE WITH DETERMINANT CI COMPUTATION .....
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 54.55%
--------------------------------------------------
ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION
PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
--------------------------------------------------
30258 WORDS WILL BE USED TO FORM THE DENSITIES
THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S)
STATE= 1 ENERGY= -1.1533215936 WEIGHT= 1.00000 S= 0.00
SIEVING THE A SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C1
29 NONZERO DM2 ELEMENTS WRITTEN IN 1 RECORDS TO FILE 15
..... DONE WITH 1 AND 2 PARTICLE DENSITY MATRIX .....
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 54.55%
--------------------------------------
APPROXIMATE SECOND-ORDER MCSCF PROGRAM
--------------------------------------
PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS
NUMBER OF WORDS NEEDED = 31850
NUMBER AVAILABLE = 200000000
----- GAMMA(IJKL)*(PQ|KL) PRODUCTS ----- CPU TIME = 0.000
----- ORBITAL SYMMETRY ----- CPU TIME = 0.000
----- FOCK OPERATORS CONSTRUCTION ----- CPU TIME = 0.000
MICIT = 1 ASYMM = 0.101295 ROTMAX = 0.022253
----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.000
MICIT = 2 ASYMM = 0.024467 ROTMAX = 0.001772
MICIT = 3 ASYMM = 0.019944 ROTMAX = 0.005009
MICIT = 4 ASYMM = 0.016227 ROTMAX = 0.007282
MICIT = 5 ASYMM = 0.013162 ROTMAX = 0.006236
..... DONE WITH CASSCF ORBITAL UPDATE .....
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 52.17%
ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP
1 -1.153321594 -0.153321594 0.101295 7 1 2.225E-02 5 0.0000
----------START APPROXIMATE SECOND ORDER MCSCF----------
2 -1.156451401 -0.003129807 0.007605 7 1 9.809E-03 1 0.0000
3 -1.156627401 -0.000176000 0.019944 7 1 7.009E-04 1 0.0000
4 -1.156765388 -0.000137987 0.010140 7 1 5.049E-04 1 0.0000
5 -1.156890066 -0.000124679 0.004572 7 1 8.969E-03 1 0.0000
6 -1.157212542 -0.000322475 0.006113 7 1 1.532E-02 1 0.0000
7 -1.157452680 -0.000240138 0.009201 7 1 7.572E-03 1 0.0000
8 -1.157557109 -0.000104429 0.005687 7 1 1.035E-03 1 0.0000
9 -1.157580468 -0.000023359 0.001275 7 1 2.148E-04 1 0.0000
10 -1.157586099 -0.000005631 0.000401 10 2 1.016E-03 1 0.0000
11 -1.157595710 -0.000009611 0.001743 7 1 7.505E-03 1 0.0000
12 -1.157617113 -0.000021404 0.003780 7 1 2.435E-02 1 0.0000
13 -1.157648336 -0.000031223 0.004809 7 1 1.777E-02 1 0.0000
14 -1.157672757 -0.000024421 0.003311 7 1 6.853E-03 1 0.0000
15 -1.157688793 -0.000016035 0.001281 7 1 3.952E-04 1 0.0000
16 -1.157692872 -0.000004079 0.000233 7 1 6.465E-06 1 0.0000
17 -1.157693014 -0.000000143 0.000012 7 1 1.261E-06 1 0.0000
18 -1.157693015 -0.000000001 0.000001 7 1 1.901E-07 1 0.0000
--------------------
LAGRANGIAN CONVERGED
--------------------
FINAL MCSCF ENERGY IS -1.1576930151 AFTER 18 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.
CI EIGENVECTORS WILL BE LABELED IN GROUP=C1
PRINTING CI COEFFICIENTS LARGER THAN 0.050000
STATE 1 ENERGY= -1.1576930151 S= 0.00 SZ= 0.00 SPACE SYM=A
ALPHA |BETA | COEFFICIENT
-------|-------|------------
10000 | 10000 | 0.9621190
10000 | 00100 | 0.1746057
00100 | 10000 | 0.1746057
01000 | 01000 | -0.0904795
DENSITY MATRIX OVER ACTIVE MO-S
1 2 3 4 5
1 1.9123203
2 0.0000000 0.0187000
3 0.3270211 0.0000000 0.0622915
4 0.0000000 -0.0076991 0.0000000 0.0033285
5 0.0000000 0.0000000 0.0000000 0.0000000 0.0033597
FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK...
0 FILLED, 5 ACTIVE, AND 5 VIRTUAL ORBITALS WILL BE CANONICALIZED
----------------------
MCSCF NATURAL ORBITALS
----------------------
1 2 3 4 5
1.9684 0.0219 0.0062 0.0034 0.0034
A1G A2U A1G EU EU
1 H 1 S 0.408857 0.958175 -0.490548 0.000000 0.000000
2 H 1 S 0.169441 0.235869 0.597270 0.000000 0.000000
3 H 1 X 0.000000 0.000000 0.000000 0.579044 0.000000
4 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.579044
5 H 1 Z 0.019278 -0.040089 -0.273967 0.000000 0.000000
6 H 2 S 0.408857 -0.958175 -0.490548 0.000000 0.000000
7 H 2 S 0.169441 -0.235869 0.597270 0.000000 0.000000
8 H 2 X 0.000000 0.000000 0.000000 0.579044 0.000000
9 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.579044
10 H 2 Z -0.019278 -0.040089 0.273967 0.000000 0.000000
LZ VALUE ANALYSIS FOR THE MOS
----------------------------------------
MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 6 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 7 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 8 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 9 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 10 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
------------------------
MCSCF OPTIMIZED ORBITALS
------------------------
1 2 3 4 5
-0.5846 0.4675 0.6735 1.2937 2.4342
A1G A2U A1G EU A2U
1 H 1 S 0.408414 0.316432 -0.490916 0.000000 2.438273
2 H 1 S 0.169979 0.656829 0.597117 0.000000 -1.481460
3 H 1 X 0.000000 0.000000 0.000000 0.579044 0.000000
4 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 1 Z 0.019031 -0.408101 -0.273984 0.000000 1.317792
6 H 2 S 0.408414 -0.316432 -0.490916 0.000000 -2.438273
7 H 2 S 0.169979 -0.656829 0.597117 0.000000 1.481460
8 H 2 X 0.000000 0.000000 0.000000 0.579044 0.000000
9 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 2 Z -0.019031 -0.408101 0.273984 0.000000 1.317792
6 7 8 9 10
1.2937 1.7636 1.8420 2.0444 2.0444
EU A1G A2U EG EG
1 H 1 S 0.000000 -0.664973 1.330962 0.000000 0.000000
2 H 1 S 0.000000 0.470361 1.956666 0.000000 0.000000
3 H 1 X 0.000000 0.000000 0.000000 0.991350 0.000000
4 H 1 Y 0.579044 0.000000 0.000000 0.000000 0.991350
5 H 1 Z 0.000000 0.673490 1.540484 0.000000 0.000000
6 H 2 S 0.000000 -0.664973 -1.330962 0.000000 0.000000
7 H 2 S 0.000000 0.470361 -1.956666 0.000000 0.000000
8 H 2 X 0.000000 0.000000 0.000000 -0.991350 0.000000
9 H 2 Y 0.579044 0.000000 0.000000 0.000000 -0.991350
10 H 2 Z 0.000000 -0.673490 1.540484 0.000000 0.000000
.....DONE WITH MCSCF ITERATIONS.....
CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 47.37%
----------------------------------------------------------------
PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.4772755478
TWO ELECTRON ENERGY = 0.6044781418
NUCLEAR REPULSION ENERGY = 0.7151043909
------------------
TOTAL ENERGY = -1.1576930151
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6044781418
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.6100184039
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7151043909
------------------
TOTAL POTENTIAL ENERGY = -2.2904358712
TOTAL KINETIC ENERGY = 1.1327428561
VIRIAL RATIO (V/T) = 2.0220263221
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
1.968425 0.021893 0.006187 0.003360 0.003360
1 0.984212 0.010946 0.003093 0.001680 0.001680
2 0.984212 0.010946 0.003093 0.001680 0.001680
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 H 1 S 0.70590 0.59824
2 H 1 S 0.28076 0.36507
3 H 1 X 0.00168 0.00168
4 H 1 Y 0.00000 0.00000
5 H 1 Z 0.01166 0.03500
6 H 2 S 0.70590 0.59824
7 H 2 S 0.28076 0.36507
8 H 2 X 0.00168 0.00168
9 H 2 Y 0.00000 0.00000
10 H 2 Z 0.01166 0.03500
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 0.6046396
2 0.3953604 0.6046396
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.000000 0.000000 1.000000 0.000000
2 H 1.000000 0.000000 1.000000 0.000000
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 H 0.99 0.01 0.00 0.00 0.00 0.00 0.00 1.00
2 H 0.99 0.01 0.00 0.00 0.00 0.00 0.00 1.00
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 46.15%
580000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jul 14 18:58:06 2016
DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 0.77 + 0.148 = 0.226
1: 0.85 + 0.133 = 0.219
2: 0.82 + 0.126 = 0.209
3: 0.76 + 0.140 = 0.217
4: 0.52 + 0.118 = 0.171
5: 0.84 + 0.126 = 0.211
6: 0.99 + 0.117 = 0.217
7: 0.75 + 0.130 = 0.206
8: 0.495 + 1.630 = 2.126
9: 0.531 + 1.743 = 2.275
10: 0.455 + 1.693 = 2.149
11: 0.499 + 1.629 = 2.129
12: 0.529 + 1.886 = 2.416
13: 0.469 + 1.605 = 2.75
14: 0.525 + 1.887 = 2.413
15: 0.418 + 1.730 = 2.149
----------------------------------------
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-rw------- 1 keg56 kjordan 9.8K Jul 14 18:58 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet5.F23
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