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QuantumPackage/tests/input/o2_cas.gms.out

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added basis correction and test
2020-04-06 15:06:16 +02:00
----- GAMESS execution script 'rungms' -----
This job is running on host quad7
under operating system Linux at Wed Nov 6 15:30:05 CET 2019
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda1 1922860892 1818125764 7059404 100% /scr
GAMESS temporary binary files will be written to /scr/giner
GAMESS supplementary output files will be written to /scr/giner
Copying input file 2.2816.CAS.inp to your run's scratch directory...
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/opt/gamess/gamess.00.x 2.2816.CAS
******************************************************
* GAMESS VERSION = 5 DEC 2014 (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 LINUX VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
EXECUTION OF GAMESS BEGUN Wed Nov 6 15:30:05 2019
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL
INPUT CARD> EXETYP= RUN
INPUT CARD> COORD= UNIQUE UNITS=BOHR
INPUT CARD> RUNTYP= ENERGY
INPUT CARD> SCFTYP=MCSCF
INPUT CARD> CITYP=NONE
INPUT CARD> MULT= 3
INPUT CARD> ICHARG= 0
INPUT CARD> MAXIT=100
INPUT CARD> ISPHER = 1
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SYSTEM MEMORY=2757400000
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $GUESS
INPUT CARD> GUESS=MOREAD
INPUT CARD> NORB=10
INPUT CARD> PRTMO=.T.
INPUT CARD> $END
INPUT CARD> PURIFY=.TRUE.
INPUT CARD>
INPUT CARD> $SCF
INPUT CARD> DIRSCF=.T.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $TRANS DIRTRF=.TRUE. $END
INPUT CARD>
INPUT CARD> $MCSCF
INPUT CARD> FOCAS=.T. SOSCF=.F. FULLNR=.T.
INPUT CARD> FORS=.T.
INPUT CARD> CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f.
INPUT CARD> MAXIT=1000
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $DRT
INPUT CARD> NMCC=2 NDOC=5 NALP=2 NVAL=1 NEXT=0 ISTSYM=2
INPUT CARD> FORS=.TRUE.
INPUT CARD> GROUP=D4H
INPUT CARD> MXNINT=600000
INPUT CARD> NPRT=2
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $GUGDIA
INPUT CARD> PRTTOL=0.0001
INPUT CARD> NSTATE=1
INPUT CARD> ITERMX=500
INPUT CARD> NIMPRV=1
INPUT CARD> $END
INPUT CARD>
2757400000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=ACCD IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
O_2 curve R=2.2816
THE POINT GROUP OF THE MOLECULE IS DNH
THE ORDER OF THE PRINCIPAL AXIS IS 4
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
O 8.0 0.0000000000 0.0000000000 -1.1408000000
O 8.0 0.0000000000 0.0000000000 1.1408000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 O 2 O
1 O 0.0000000 1.2073708 *
2 O 1.2073708 * 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
10 S 1 11720.0000000 0.000709645947
10 S 2 1759.0000000 0.005467272292
10 S 3 400.8000000 0.027823118610
10 S 4 113.7000000 0.104747739711
10 S 5 37.0300000 0.282920846357
10 S 6 13.2700000 0.448495238698
10 S 7 5.0250000 0.270816885213
10 S 8 1.0130000 0.015450291607
11 S 9 11720.0000000 -0.000314443412
11 S 10 1759.0000000 -0.002482137681
11 S 11 400.8000000 -0.012316355382
11 S 12 113.7000000 -0.050538917344
11 S 13 37.0300000 -0.139384903316
11 S 14 13.2700000 -0.325077494818
11 S 15 5.0250000 -0.229848307588
11 S 16 1.0130000 1.095379346788
12 S 17 0.3023000 1.000000000000
13 P 18 17.7000000 0.062679166282
13 P 19 3.8540000 0.333536565879
13 P 20 1.0460000 0.741239641640
14 P 21 0.2753000 1.000000000000
15 D 22 1.1850000 1.000000000000
16 S 23 0.0789600 1.000000000000
17 P 24 0.0685600 1.000000000000
18 D 25 0.3320000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 18
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 50
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 = 16
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 3
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9
NUMBER OF OCCUPIED ORBITALS (BETA ) = 7
TOTAL NUMBER OF ATOMS = 2
THE NUCLEAR REPULSION ENERGY IS 28.0504908836
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 = 3 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 100 UNITS =BOHR
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= 2757400000 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= 2757400000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = T 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 = T DROPC = T
LINSER= F FCORE = F NORB = 50
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
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 46
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1G = 9 A1U = 0 B1G = 2 B1U = 2 A2G = 0
A2U = 9 B2G = 2 B2U = 2 EG = 5 EU = 5
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67%
********************
1 ELECTRON INTEGRALS
********************
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= 0.0 SECONDS, CPU UTILIZATION IS 66.67%
-------------
GUESS OPTIONS
-------------
GUESS =MOREAD NORB = 10 NORDER= 0
MIX = F PRTMO = T 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= 50
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 4
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 46
EIGENVALUES ARE DIAGONAL OF 1E- H IN MO BASIS
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
10 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
1=A2U 2=A1G 3=A1G 4=A2U 5=EU 6=EU 7=A1G
8=EG 9=EG 10=A2U 11=A1G 12=A1G 13=A1G 14=A1G
15=A1G 16=A1G 17=B1G 18=B1G 19=B1U 20=B1U 21=A2U
22=A2U 23=A2U 24=A2U 25=A2U 26=A2U 27=B2G 28=B2G
29=B2U 30=B2U 31=EG 32=EG 33=EG 34=EG 35=EG
36=EG 37=EG 38=EG 39=EU 40=EU 41=EU 42=EU
43=EU 44=EU 45=EU 46=EU
----------------------
INITIAL GUESS ORBITALS
----------------------
1 2 3 4 5
-35.4451 -35.4293 -10.4508 -9.8215 -9.6626
A2U A1G A1G A2U EU
1 O 1 S 0.708324 0.707265 0.032601 -0.019302 0.000000
2 O 1 S -0.007561 -0.016087 0.346026 -0.354559 0.000000
3 O 1 S -0.029276 -0.019525 0.339756 -0.539802 0.000000
4 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.450278
5 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
6 O 1 Z 0.004673 0.004839 -0.045787 0.134452 0.000000
7 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.267105
8 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
9 O 1 Z -0.009591 0.002300 -0.054573 -0.025908 0.000000
10 O 1 XX -0.000357 0.000239 -0.005190 -0.004822 0.000000
11 O 1 YY -0.000357 0.000239 -0.005190 -0.004822 0.000000
12 O 1 ZZ 0.000714 -0.000477 0.010380 0.009644 0.000000
13 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.026719
15 O 1 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
16 O 1 S -0.008434 -0.000571 0.016470 -0.118896 0.000000
17 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.012215
18 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
19 O 1 Z -0.001643 0.000456 -0.006533 -0.019870 0.000000
20 O 1 XX 0.001571 0.000498 -0.001158 0.010408 0.000000
21 O 1 YY 0.001571 0.000498 -0.001158 0.010408 0.000000
22 O 1 ZZ -0.003141 -0.000995 0.002316 -0.020816 0.000000
23 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
24 O 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.015154
25 O 1 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
26 O 2 S -0.708324 0.707265 0.032601 0.019302 0.000000
27 O 2 S 0.007561 -0.016087 0.346026 0.354559 0.000000
28 O 2 S 0.029276 -0.019525 0.339756 0.539802 0.000000
29 O 2 X 0.000000 0.000000 0.000000 -0.000000 0.450278
30 O 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
31 O 2 Z 0.004673 -0.004839 0.045787 0.134452 0.000000
32 O 2 X 0.000000 0.000000 0.000000 -0.000000 0.267105
33 O 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
34 O 2 Z -0.009591 -0.002300 0.054573 -0.025908 0.000000
35 O 2 XX 0.000357 0.000239 -0.005190 0.004822 0.000000
36 O 2 YY 0.000357 0.000239 -0.005190 0.004822 0.000000
37 O 2 ZZ -0.000714 -0.000477 0.010380 -0.009644 0.000000
38 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
39 O 2 XZ 0.000000 0.000000 0.000000 -0.000000 -0.026719
40 O 2 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
41 O 2 S 0.008434 -0.000571 0.016470 0.118896 0.000000
42 O 2 X 0.000000 0.000000 0.000000 -0.000000 0.012215
43 O 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
44 O 2 Z -0.001643 -0.000456 0.006533 -0.019870 0.000000
45 O 2 XX -0.001571 0.000498 -0.001158 -0.010408 0.000000
46 O 2 YY -0.001571 0.000498 -0.001158 -0.010408 0.000000
47 O 2 ZZ 0.003141 -0.000995 0.002316 0.020816 0.000000
48 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
49 O 2 XZ 0.000000 0.000000 0.000000 -0.000000 -0.015154
50 O 2 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
6 7 8 9 10
-9.6626 -10.7403 -9.6208 -9.6208 -10.8558
EU A1G EG EG A2U
1 O 1 S 0.000000 0.000977 0.000000 0.000000 0.036758
2 O 1 S 0.000000 -0.036274 0.000000 0.000000 0.247488
3 O 1 S 0.000000 0.103046 0.000000 0.000000 0.378732
4 O 1 X 0.000000 -0.000000 0.000000 0.537801 0.000000
5 O 1 Y 0.450278 -0.000000 0.537801 0.000000 0.000000
6 O 1 Z 0.000000 -0.487804 0.000000 0.000000 0.721421
7 O 1 X 0.000000 -0.000000 0.000000 0.391495 0.000000
8 O 1 Y 0.267105 -0.000000 0.391495 0.000000 0.000000
9 O 1 Z 0.000000 -0.236119 0.000000 0.000000 0.319259
10 O 1 XX 0.000000 0.015775 0.000000 0.000000 0.005605
11 O 1 YY 0.000000 0.015775 0.000000 0.000000 0.005605
12 O 1 ZZ 0.000000 -0.031551 0.000000 0.000000 -0.011210
13 O 1 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 -0.000000 0.000000 -0.005587 0.000000
15 O 1 YZ 0.026719 -0.000000 -0.005587 0.000000 0.000000
16 O 1 S 0.000000 0.033621 0.000000 0.000000 0.174666
17 O 1 X 0.000000 -0.000000 0.000000 0.045273 0.000000
18 O 1 Y 0.012215 -0.000000 0.045273 0.000000 0.000000
19 O 1 Z 0.000000 0.001872 0.000000 0.000000 0.035620
20 O 1 XX 0.000000 0.012476 0.000000 0.000000 -0.001038
21 O 1 YY 0.000000 0.012476 0.000000 0.000000 -0.001038
22 O 1 ZZ 0.000000 -0.024952 0.000000 0.000000 0.002077
23 O 1 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
24 O 1 XZ 0.000000 -0.000000 0.000000 0.012132 0.000000
25 O 1 YZ 0.015154 -0.000000 0.012132 0.000000 0.000000
26 O 2 S 0.000000 0.000977 0.000000 0.000000 -0.036758
27 O 2 S 0.000000 -0.036274 0.000000 0.000000 -0.247488
28 O 2 S 0.000000 0.103046 0.000000 0.000000 -0.378732
29 O 2 X 0.000000 -0.000000 0.000000 -0.537801 0.000000
30 O 2 Y 0.450278 -0.000000 -0.537801 0.000000 0.000000
31 O 2 Z 0.000000 0.487804 0.000000 0.000000 0.721421
32 O 2 X 0.000000 -0.000000 0.000000 -0.391495 0.000000
33 O 2 Y 0.267105 -0.000000 -0.391495 0.000000 0.000000
34 O 2 Z 0.000000 0.236119 0.000000 0.000000 0.319259
35 O 2 XX 0.000000 0.015775 0.000000 0.000000 -0.005605
36 O 2 YY 0.000000 0.015775 0.000000 0.000000 -0.005605
37 O 2 ZZ 0.000000 -0.031551 0.000000 0.000000 0.011210
38 O 2 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
39 O 2 XZ 0.000000 -0.000000 0.000000 -0.005587 0.000000
40 O 2 YZ -0.026719 -0.000000 -0.005587 0.000000 0.000000
41 O 2 S 0.000000 0.033621 0.000000 0.000000 -0.174666
42 O 2 X 0.000000 -0.000000 0.000000 -0.045273 0.000000
43 O 2 Y 0.012215 -0.000000 -0.045273 0.000000 0.000000
44 O 2 Z 0.000000 -0.001872 0.000000 0.000000 0.035620
45 O 2 XX 0.000000 0.012476 0.000000 0.000000 0.001038
46 O 2 YY 0.000000 0.012476 0.000000 0.000000 0.001038
47 O 2 ZZ 0.000000 -0.024952 0.000000 0.000000 -0.002077
48 O 2 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
49 O 2 XZ 0.000000 -0.000000 0.000000 0.012132 0.000000
50 O 2 YZ -0.015154 -0.000000 0.012132 0.000000 0.000000
11 12 13 14 15
-4.2765 -6.0557 -3.5045 -5.4231 -5.6474
A1G A1G A1G A1G A1G
1 O 1 S -0.228072 0.594168 -0.017520 -0.040828 -0.077507
2 O 1 S -0.564901 1.267086 -0.026319 -0.107816 -0.311021
3 O 1 S 1.812663 -0.464594 -0.127201 -0.005296 -0.075737
4 O 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
5 O 1 Y -0.000000 0.000000 0.000000 -0.000000 0.000000
6 O 1 Z 0.288920 0.431784 -0.381844 0.465878 0.091100
7 O 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
8 O 1 Y -0.000000 0.000000 0.000000 -0.000000 0.000000
9 O 1 Z -0.560721 -0.645529 0.739702 -0.414621 -0.122992
10 O 1 XX -0.117736 -0.099601 -0.043224 0.203583 -0.207937
11 O 1 YY -0.117736 -0.099601 -0.043224 0.203583 -0.207937
12 O 1 ZZ 0.235472 0.199203 0.086448 -0.407166 0.415873
13 O 1 XY -0.000000 0.000000 0.000000 -0.000000 0.000000
14 O 1 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000
15 O 1 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000
16 O 1 S -0.791708 0.067986 0.459263 0.284255 0.457270
17 O 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
18 O 1 Y -0.000000 0.000000 0.000000 -0.000000 0.000000
19 O 1 Z -0.711012 -0.355904 -1.430768 -0.285648 0.110339
20 O 1 XX 0.457111 0.522558 0.036220 -0.166518 0.108593
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17 O 1 X 0.421986 -0.258584 -0.000000 -0.000000 -0.000000
18 O 1 Y -0.000000 0.000000 -0.443764 -0.157442 0.421986
19 O 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
20 O 1 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000
21 O 1 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
22 O 1 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
23 O 1 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
24 O 1 XZ 0.111296 0.298104 -0.000000 -0.000000 -0.000000
25 O 1 YZ -0.000000 0.000000 -0.483619 0.608685 0.111296
26 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
27 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
28 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
29 O 2 X -0.347779 0.023421 -0.000000 -0.000000 -0.000000
30 O 2 Y -0.000000 0.000000 -0.487921 -0.380824 -0.347779
31 O 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
32 O 2 X -0.012133 -0.074094 -0.000000 -0.000000 -0.000000
33 O 2 Y -0.000000 0.000000 0.845739 0.269329 -0.012133
34 O 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
35 O 2 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000
36 O 2 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
37 O 2 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
38 O 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
39 O 2 XZ -0.257397 -0.325326 -0.000000 -0.000000 -0.000000
40 O 2 YZ -0.000000 0.000000 -0.318169 0.593758 -0.257397
41 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
42 O 2 X 0.421986 -0.258584 -0.000000 -0.000000 -0.000000
43 O 2 Y -0.000000 0.000000 -0.443764 -0.157442 0.421986
44 O 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
45 O 2 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000
46 O 2 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
47 O 2 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
48 O 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
49 O 2 XZ -0.111296 -0.298104 -0.000000 -0.000000 -0.000000
50 O 2 YZ -0.000000 0.000000 0.483619 -0.608685 -0.111296
46
-6.0614
EU
1 O 1 S 0.000000
2 O 1 S 0.000000
3 O 1 S 0.000000
4 O 1 X 0.000000
5 O 1 Y 0.023421
6 O 1 Z 0.000000
7 O 1 X 0.000000
8 O 1 Y -0.074094
9 O 1 Z 0.000000
10 O 1 XX 0.000000
11 O 1 YY 0.000000
12 O 1 ZZ 0.000000
13 O 1 XY 0.000000
14 O 1 XZ 0.000000
15 O 1 YZ 0.325326
16 O 1 S 0.000000
17 O 1 X 0.000000
18 O 1 Y -0.258584
19 O 1 Z 0.000000
20 O 1 XX 0.000000
21 O 1 YY 0.000000
22 O 1 ZZ 0.000000
23 O 1 XY 0.000000
24 O 1 XZ 0.000000
25 O 1 YZ 0.298104
26 O 2 S 0.000000
27 O 2 S 0.000000
28 O 2 S 0.000000
29 O 2 X 0.000000
30 O 2 Y 0.023421
31 O 2 Z 0.000000
32 O 2 X 0.000000
33 O 2 Y -0.074094
34 O 2 Z 0.000000
35 O 2 XX 0.000000
36 O 2 YY 0.000000
37 O 2 ZZ 0.000000
38 O 2 XY 0.000000
39 O 2 XZ 0.000000
40 O 2 YZ -0.325326
41 O 2 S 0.000000
42 O 2 X 0.000000
43 O 2 Y -0.258584
44 O 2 Z 0.000000
45 O 2 XX 0.000000
46 O 2 YY 0.000000
47 O 2 ZZ 0.000000
48 O 2 XY 0.000000
49 O 2 XZ 0.000000
50 O 2 YZ -0.298104
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
----------------------
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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 80.00%
-----------------
MCSCF CALCULATION
-----------------
----- NUCLEAR ENERGY ----- = 28.0504908836
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=D4H NPRT= 2
FORS= T INTACT= F
FOCI= F MXNINT= 600000
SOCI= F MXNEME= 10000
IEXCIT= 0
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 5 NEXT= 0
NMCC= 2 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 2
NVAL= 1
THE MAXIMUM ELECTRON EXCITATION WILL BE 4
SYMMETRIES FOR THE 2 CORE, 8 ACTIVE, 0 EXTERNAL MO-S ARE
CORE= A2U A1G
ACTIVE= A1G A2U EU EU A1G EG EG A2U
DOC DOC DOC DOC DOC ALP ALP VAL
MOLECULAR CHARGE = 0
NUMBER OF ALPHA ELECTRONS = 9
NUMBER OF BETA ELECTRONS = 7
THE ELECTRONIC STATE IS 3-A2G
THE ELECTRONIC STATE IS 3-B2G
UNABLE TO MAKE AN UNAMBIGUOUS DETERMINATION OF THE
SPATIAL SYMMETRY IN THIS NONABELIAN GROUP.
THE DISTINCT ROW TABLE HAS 64 ROWS.
THE WAVEFUNCTION CONTAINS 48 WALKS (CSF-S).
DETERMINANT CONTRIBUTION TO CSF'S (BETA IS MINUS)
-------------------------------------------------
CASE VECTOR = 1
12244444
FOR MS=S-0
CSF 1: C( 1)= 1.000000 : 5 6 4 -4 7 -7 3 -3 9 -9 8 -8
CASE VECTOR = 2
14444422
FOR MS=S-0
CSF 2: C( 1)= 1.000000 : 5 -5 6 -6 4 -4 7 -7 3 -3 9 8
CASE VECTOR = 3
22234444
FOR MS=S-0
CSF 3: C( 1)=-0.288675 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8
C( 2)=-0.288675 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8
C( 3)=-0.288675 : 10 5 -6 4 7 -7 3 -3 9 -9 8 -8
C( 4)= 0.866025 : 10 5 6 -4 7 -7 3 -3 9 -9 8 -8
CASE VECTOR = 4
22324444
FOR MS=S-0
CSF 4: C( 1)= 0.408248 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8
C( 2)= 0.408248 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8
C( 3)=-0.816497 : 10 5 -6 4 7 -7 3 -3 9 -9 8 -8
CASE VECTOR = 5
22442443
FOR MS=S-0
CSF 5: C( 1)=-0.288675 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8
C( 2)=-0.288675 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8
C( 3)=-0.288675 : 10 5 6 -6 4 -4 -7 3 -3 9 -9 8
C( 4)= 0.866025 : 10 5 6 -6 4 -4 7 3 -3 9 -9 -8
CASE VECTOR = 6
22443442
FOR MS=S-0
CSF 6: C( 1)= 0.408248 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8
C( 2)= 0.408248 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8
C( 3)=-0.816497 : 10 5 6 -6 4 -4 -7 3 -3 9 -9 8
CASE VECTOR = 7
22444243
FOR MS=S-0
CSF 7: C( 1)= 0.288675 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8
C( 2)= 0.288675 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8
C( 3)= 0.288675 : 10 5 6 -6 4 -4 7 -7 -3 9 -9 8
C( 4)=-0.866025 : 10 5 6 -6 4 -4 7 -7 3 9 -9 -8
CASE VECTOR = 8
22444342
FOR MS=S-0
CSF 8: C( 1)=-0.408248 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8
C( 2)=-0.408248 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8
C( 3)= 0.816497 : 10 5 6 -6 4 -4 7 -7 -3 9 -9 8
CASE VECTOR = 9
23224444
FOR MS=S-0
CSF 9: C( 1)=-0.707107 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8
C( 2)= 0.707107 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8
CASE VECTOR = 10
23442442
FOR MS=S-0
CSF 10: C( 1)=-0.707107 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8
C( 2)= 0.707107 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8
CASE VECTOR = 11
23444242
FOR MS=S-0
CSF 11: C( 1)= 0.707107 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8
C( 2)=-0.707107 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8
CASE VECTOR = 12
24242434
FOR MS=S-0
CSF 12: C( 1)=-0.288675 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8
C( 2)=-0.288675 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8
C( 3)=-0.288675 : 10 5 -5 6 4 -4 -7 3 -3 9 8 -8
C( 4)= 0.866025 : 10 5 -5 6 4 -4 7 3 -3 -9 8 -8
CASE VECTOR = 13
24243424
FOR MS=S-0
CSF 13: C( 1)= 0.408248 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8
C( 2)= 0.408248 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8
C( 3)=-0.816497 : 10 5 -5 6 4 -4 -7 3 -3 9 8 -8
CASE VECTOR = 14
24244234
FOR MS=S-0
CSF 14: C( 1)= 0.288675 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8
C( 2)= 0.288675 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8
C( 3)= 0.288675 : 10 5 -5 6 4 -4 7 -7 -3 9 8 -8
C( 4)=-0.866025 : 10 5 -5 6 4 -4 7 -7 3 -9 8 -8
CASE VECTOR = 15
24244324
FOR MS=S-0
CSF 15: C( 1)=-0.408248 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8
C( 2)=-0.408248 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8
C( 3)= 0.816497 : 10 5 -5 6 4 -4 7 -7 -3 9 8 -8
CASE VECTOR = 16
24342424
FOR MS=S-0
CSF 16: C( 1)=-0.707107 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8
C( 2)= 0.707107 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8
CASE VECTOR = 17
24344224
FOR MS=S-0
CSF 17: C( 1)= 0.707107 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8
C( 2)=-0.707107 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8
CASE VECTOR = 18
24424423
FOR MS=S-0
CSF 18: C( 1)=-0.288675 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8
C( 2)=-0.288675 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8
C( 3)=-0.288675 : 10 5 -5 6 -6 4 7 -7 3 -3 -9 8
C( 4)= 0.866025 : 10 5 -5 6 -6 4 7 -7 3 -3 9 -8
CASE VECTOR = 19
24424432
FOR MS=S-0
CSF 19: C( 1)= 0.408248 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8
C( 2)= 0.408248 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8
C( 3)=-0.816497 : 10 5 -5 6 -6 4 7 -7 3 -3 -9 8
CASE VECTOR = 20
24434422
FOR MS=S-0
CSF 20: C( 1)=-0.707107 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8
C( 2)= 0.707107 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8
CASE VECTOR = 21
41444422
FOR MS=S-0
CSF 21: C( 1)= 1.000000 : 10-10 6 -6 4 -4 7 -7 3 -3 9 8
CASE VECTOR = 22
42214444
FOR MS=S-0
CSF 22: C( 1)= 1.000000 : 10-10 5 6 7 -7 3 -3 9 -9 8 -8
CASE VECTOR = 23
42241444
FOR MS=S-0
CSF 23: C( 1)= 1.000000 : 10-10 5 6 4 -4 3 -3 9 -9 8 -8
CASE VECTOR = 24
42242344
FOR MS=S-0
CSF 24: C( 1)=-0.288675 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8
C( 2)=-0.288675 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8
C( 3)=-0.288675 : 10-10 5 6 4 -4 -7 3 9 -9 8 -8
C( 4)= 0.866025 : 10-10 5 6 4 -4 7 -3 9 -9 8 -8
CASE VECTOR = 25
42243244
FOR MS=S-0
CSF 25: C( 1)= 0.408248 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8
C( 2)= 0.408248 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8
C( 3)=-0.816497 : 10-10 5 6 4 -4 -7 3 9 -9 8 -8
CASE VECTOR = 26
42244144
FOR MS=S-0
CSF 26: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 9 -9 8 -8
CASE VECTOR = 27
42244414
FOR MS=S-0
CSF 27: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 3 -3 8 -8
CASE VECTOR = 28
42244441
FOR MS=S-0
CSF 28: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 3 -3 9 -9
CASE VECTOR = 29
42342244
FOR MS=S-0
CSF 29: C( 1)=-0.707107 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8
C( 2)= 0.707107 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8
CASE VECTOR = 30
42422443
FOR MS=S-0
CSF 30: C( 1)= 0.288675 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8
C( 2)= 0.288675 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8
C( 3)= 0.288675 : 10-10 5 6 -6 4 -7 3 -3 9 -9 8
C( 4)=-0.866025 : 10-10 5 6 -6 4 7 3 -3 9 -9 -8
CASE VECTOR = 31
42423442
FOR MS=S-0
CSF 31: C( 1)=-0.408248 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8
C( 2)=-0.408248 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8
C( 3)= 0.816497 : 10-10 5 6 -6 4 -7 3 -3 9 -9 8
CASE VECTOR = 32
42424243
FOR MS=S-0
CSF 32: C( 1)=-0.288675 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8
C( 2)=-0.288675 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8
C( 3)=-0.288675 : 10-10 5 6 -6 4 7 -7 -3 9 -9 8
C( 4)= 0.866025 : 10-10 5 6 -6 4 7 -7 3 9 -9 -8
CASE VECTOR = 33
42424342
FOR MS=S-0
CSF 33: C( 1)= 0.408248 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8
C( 2)= 0.408248 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8
C( 3)=-0.816497 : 10-10 5 6 -6 4 7 -7 -3 9 -9 8
CASE VECTOR = 34
42432442
FOR MS=S-0
CSF 34: C( 1)= 0.707107 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8
C( 2)=-0.707107 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8
CASE VECTOR = 35
42434242
FOR MS=S-0
CSF 35: C( 1)=-0.707107 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8
C( 2)= 0.707107 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8
CASE VECTOR = 36
44144422
FOR MS=S-0
CSF 36: C( 1)= 1.000000 : 10-10 5 -5 4 -4 7 -7 3 -3 9 8
CASE VECTOR = 37
44222434
FOR MS=S-0
CSF 37: C( 1)= 0.288675 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8
C( 2)= 0.288675 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8
C( 3)= 0.288675 : 10-10 5 -5 6 4 -7 3 -3 9 8 -8
C( 4)=-0.866025 : 10-10 5 -5 6 4 7 3 -3 -9 8 -8
CASE VECTOR = 38
44223424
FOR MS=S-0
CSF 38: C( 1)=-0.408248 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8
C( 2)=-0.408248 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8
C( 3)= 0.816497 : 10-10 5 -5 6 4 -7 3 -3 9 8 -8
CASE VECTOR = 39
44224234
FOR MS=S-0
CSF 39: C( 1)=-0.288675 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8
C( 2)=-0.288675 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8
C( 3)=-0.288675 : 10-10 5 -5 6 4 7 -7 -3 9 8 -8
C( 4)= 0.866025 : 10-10 5 -5 6 4 7 -7 3 -9 8 -8
CASE VECTOR = 40
44224324
FOR MS=S-0
CSF 40: C( 1)= 0.408248 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8
C( 2)= 0.408248 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8
C( 3)=-0.816497 : 10-10 5 -5 6 4 7 -7 -3 9 8 -8
CASE VECTOR = 41
44232424
FOR MS=S-0
CSF 41: C( 1)= 0.707107 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8
C( 2)=-0.707107 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8
CASE VECTOR = 42
44234224
FOR MS=S-0
CSF 42: C( 1)=-0.707107 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8
C( 2)= 0.707107 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8
CASE VECTOR = 43
44414422
FOR MS=S-0
CSF 43: C( 1)= 1.000000 : 10-10 5 -5 6 -6 7 -7 3 -3 9 8
CASE VECTOR = 44
44441422
FOR MS=S-0
CSF 44: C( 1)= 1.000000 : 10-10 5 -5 6 -6 4 -4 3 -3 9 8
CASE VECTOR = 45
44442223
FOR MS=S-0
CSF 45: C( 1)=-0.288675 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8
C( 2)=-0.288675 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8
C( 3)=-0.288675 : 10-10 5 -5 6 -6 4 -4 7 3 -9 8
C( 4)= 0.866025 : 10-10 5 -5 6 -6 4 -4 7 3 9 -8
CASE VECTOR = 46
44442232
FOR MS=S-0
CSF 46: C( 1)= 0.408248 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8
C( 2)= 0.408248 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8
C( 3)=-0.816497 : 10-10 5 -5 6 -6 4 -4 7 3 -9 8
CASE VECTOR = 47
44442322
FOR MS=S-0
CSF 47: C( 1)=-0.707107 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8
C( 2)= 0.707107 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8
CASE VECTOR = 48
44444122
FOR MS=S-0
CSF 48: C( 1)= 1.000000 : 10-10 5 -5 6 -6 4 -4 7 -7 9 8
TOTAL NUMBER OF INTEGRALS = 140
NUMBER OF INTEGRALS/GROUP = 140
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 500 FOR UNIT 11 48 FOR UNIT 12
30001 FOR UNIT 15 30001 FOR UNIT 16
...... END OF -DRT- GENERATION ......
STEP CPU TIME = 9.36 TOTAL CPU TIME = 9.4 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 99.79%
EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION
SCHWARZ INEQUALITY OVERHEAD: 1275 INTEGRALS, T= 0.00
--------------------------------------------
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
--------------------------------------------
NUMBER OF CORE MOLECULAR ORBITALS = 2
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 10
TOTAL NUMBER OF MOLECULAR ORBITALS = 46
TOTAL NUMBER OF ATOMIC ORBITALS = 50
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE...
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 2757400000
# OF WORDS NEEDED = 755840
CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 15580
----- FROZEN CORE ENERGY = -130.3920236175
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 0.13 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
------------------------
GUGA-CI INTEGRAL SORTING
------------------------
630273 WORDS NEEDED TO SORT 140 GUGA INTEGRALS IN MEMORY
2757400000 WORDS ARE AVAILABLE
CHOOSING IN-MEMORY SORTING...
IN CORE ALGORITHM SORTED 10 NON-ZERO 1E- INTEGRALS
IN CORE ALGORITHM SORTED 122 NON-ZERO 2E- INTEGRALS
...... END OF INTEGRAL SORTING ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
------------------------- ---------------------------------------
ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE
------------------------- ---------------------------------------
COMPUTING THE HAMILTONIAN FOR THE 48 CSF-S...
1851 IS THE TOTAL NUMBER OF GENERATED LOOPS
1851 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
0 WERE CREATED IMPLICITLY
1848 IS THE TOTAL NUMBER OF PROCESSED LOOPS
954 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS.
894 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS.
...... END OF ENERGY MATRIX CALCULATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.69%
-----------------------------------------
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 = 500
CONVERGENCE CRITERION = 1.0E-05
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 2757400000
NUMBER OF WORDS USED = 32826
ENERGY MATRIX BUFFER SIZE = 10000
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -149.724354222
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 -0.153748 22112220
2 0.969927 22222110
4 0.003504 21112221
5 0.004565 22121121
6 -0.102676 22121121
7 0.004483 12122121
8 0.002229 12122121
9 -0.006070 21112221
10 0.038423 22121121
11 -0.011569 12122121
12 -0.004565 22211211
13 0.102676 22211211
14 -0.004483 12212211
15 -0.002229 12212211
16 -0.038423 22211211
17 0.011569 12212211
18 0.023948 21222111
19 -0.033868 21222111
20 -0.001719 21222111
21 -0.016377 22022112
22 0.002128 20112222
23 0.035935 22110222
24 0.000545 12111222
25 -0.000115 12111222
26 0.001380 02112222
27 -0.000206 22112202
28 -0.000206 22112022
30 0.001876 21121122
31 0.006754 21121122
32 -0.000329 11122122
33 -0.004426 11122122
34 -0.000135 21121122
35 -0.002525 11122122
36 -0.016377 22202112
37 -0.001876 21211212
38 -0.006754 21211212
39 0.000329 11212212
40 0.004426 11212212
41 0.000135 21211212
42 0.002525 11212212
43 -0.022549 20222112
44 -0.081291 22220112
45 -0.002421 12221112
46 0.003424 12221112
47 -0.009914 12221112
48 -0.014718 02222112
...... END OF CI-MATRIX DIAGONALIZATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.69%
-------------------------------------
2-PARTICLE DENSITY MATRIX CALCULATION
-------------------------------------
2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S).
STATE WEIGHT ENERGY
1 1.000000 -149.7243542217
1851 -DM2- LOOPS WERE GENERATED
1851 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
0 WERE CREATED IMPLICITLY
1 RECORDS OF LENGTH600000 WRITTEN TO FILE 15
...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
----------------------------------
2-PARTICLE DENSITY MATRIX LABELING
----------------------------------
646643 WORDS NEEDED TO LABEL DM2 MATRIX
1 RECORDS OF LENGTH600000 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 = 9.5 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
--------------
-DM2- ORDERING
--------------
30703 WORDS NEEDED (2757400000 AVAILABLE) TO ORDER DM2 IN MEMORY
CHOOSING IN MEMORY ORDERING...
1 RECORDS OF LENGTH 15000 READ FROM FILE 16
122 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15
...... END OF -DM2- ORDERING ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
-------------------------------- -----------------------------
MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS
-------------------------------- -----------------------------
FORMING FOCK OPERATOR OVER ACTIVE ORBITAL DENSITY, MEMORY= 86207
STEP CPU TIME = 0.05 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
MEMORY DEMAND FOR 2 ELECTRON NTN-RPH CONTRIBUTIONS
METHOD=DM2 NEEDS 100105 WORDS
METHOD=TEI NEEDS 36629 WORDS
TOTAL AVAILABLE MEMORY IS2757400000 WORDS
CHOOSING DM2 DRIVEN METHOD...
FORMING -LGR- + -COU- + -EXC- FROM (IJ//KL) INTEGRALS
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
FORMING -LGR- + -COU- + -EXC- FROM (AJ//KL) INTEGRALS
STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
FORMING -COU- FROM (AB//KL) INTEGRALS
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
FORMING -EXC- FROM (AJ//BL) INTEGRALS
..... DONE WITH 2 ELECTRON CONTRIBUTIONS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
..... DONE WITH 1 ELECTRON CONTRIBUTIONS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 54
..... DONE SOLVING NEWTON-RAPHSON EQUATIONS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
..... DONE WITH NTN-RPH ORBITAL ROTATIONS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 100105 WORDS.
ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP
1 -149.724354222 -0.724354222 0.000002 10 1 0.000E+00 1 0.0000
2 -149.724354222 0.000000000 0.000002 10 1 0.000E+00 1 0.0000
--------------------
LAGRANGIAN CONVERGED
--------------------
FINAL MCSCF ENERGY IS -149.7243542217 AFTER 2 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 = -149.724354222
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 -0.153748 22112220
2 0.969927 22222110
6 -0.102676 22121121
13 0.102676 22211211
44 -0.081291 22220112
DENSITY MATRIX OVER ACTIVE MO-S
1 2 3 4 5
1 1.9990768
2 0.0000000 1.9970510
3 0.0000000 0.0000000 1.9622042
4 0.0000000 0.0000000 0.0000000 1.9622042
5 0.0000000 0.0000000 0.0000000 0.0000000 1.9599073
6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
8 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
6 7 8
6 1.0372593
7 0.0000000 1.0372593
8 0.0000000 0.0000000 0.0450379
FORMING THE "STANDARD FOCK OPERATOR" IN DIRECT AO INTEGRAL MODE...
2 FILLED, 8 ACTIVE, AND 36 VIRTUAL ORBITALS WILL BE CANONICALIZED
----------------------
MCSCF NATURAL ORBITALS
----------------------
1 2 3 4 5
-20.6920 -20.6590 1.9991 1.9971 1.9622
A2U A1G A1G A2U EU
1 O 1 S 0.708324 0.707265 0.032601 0.019302 0.000000
2 O 1 S -0.007561 -0.016087 0.346026 0.354559 0.000000
3 O 1 S -0.029276 -0.019525 0.339756 0.539802 0.000000
4 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.450278
5 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
6 O 1 Z 0.004673 0.004839 -0.045787 -0.134452 0.000000
7 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.267105
8 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
9 O 1 Z -0.009591 0.002300 -0.054573 0.025908 0.000000
10 O 1 XX -0.000357 0.000239 -0.005190 0.004822 0.000000
11 O 1 YY -0.000357 0.000239 -0.005190 0.004822 0.000000
12 O 1 ZZ 0.000714 -0.000477 0.010380 -0.009644 0.000000
13 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
14 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.026719
15 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
16 O 1 S -0.008434 -0.000571 0.016470 0.118896 0.000000
17 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.012215
18 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
19 O 1 Z -0.001643 0.000456 -0.006533 0.019870 0.000000
20 O 1 XX 0.001571 0.000498 -0.001158 -0.010408 0.000000
21 O 1 YY 0.001571 0.000498 -0.001158 -0.010408 0.000000
22 O 1 ZZ -0.003141 -0.000995 0.002316 0.020816 0.000000
23 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
24 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.015154
25 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
26 O 2 S -0.708324 0.707265 0.032601 -0.019302 0.000000
27 O 2 S 0.007561 -0.016087 0.346026 -0.354559 0.000000
28 O 2 S 0.029276 -0.019525 0.339756 -0.539802 0.000000
29 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.450278
30 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
31 O 2 Z 0.004673 -0.004839 0.045787 -0.134452 0.000000
32 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.267105
33 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
34 O 2 Z -0.009591 -0.002300 0.054573 0.025908 0.000000
35 O 2 XX 0.000357 0.000239 -0.005190 -0.004822 0.000000
36 O 2 YY 0.000357 0.000239 -0.005190 -0.004822 0.000000
37 O 2 ZZ -0.000714 -0.000477 0.010380 0.009644 0.000000
38 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
39 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 -0.026719
40 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
41 O 2 S 0.008434 -0.000571 0.016470 -0.118896 0.000000
42 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.012215
43 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
44 O 2 Z -0.001643 -0.000456 0.006533 0.019870 0.000000
45 O 2 XX -0.001571 0.000498 -0.001158 0.010408 0.000000
46 O 2 YY -0.001571 0.000498 -0.001158 0.010408 0.000000
47 O 2 ZZ 0.003141 -0.000995 0.002316 -0.020816 0.000000
48 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
49 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 -0.015154
50 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
1.9622 1.9599 1.0373 1.0373 0.0450
EU A1G EG EG A2U
1 O 1 S 0.000000 -0.000977 0.000000 -0.000000 0.036758
2 O 1 S 0.000000 0.036274 0.000000 -0.000000 0.247488
3 O 1 S 0.000000 -0.103046 0.000000 -0.000000 0.378732
4 O 1 X 0.000000 0.000000 0.000000 0.537801 0.000000
5 O 1 Y 0.450278 0.000000 0.537801 -0.000000 0.000000
6 O 1 Z 0.000000 0.487804 0.000000 -0.000000 0.721421
7 O 1 X 0.000000 0.000000 0.000000 0.391495 0.000000
8 O 1 Y 0.267105 0.000000 0.391495 -0.000000 0.000000
9 O 1 Z 0.000000 0.236119 0.000000 -0.000000 0.319259
10 O 1 XX 0.000000 -0.015775 0.000000 -0.000000 0.005605
11 O 1 YY 0.000000 -0.015775 0.000000 -0.000000 0.005605
12 O 1 ZZ 0.000000 0.031551 0.000000 -0.000000 -0.011210
13 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 0.000000 -0.005587 0.000000
15 O 1 YZ 0.026719 0.000000 -0.005587 -0.000000 0.000000
16 O 1 S 0.000000 -0.033621 0.000000 -0.000000 0.174666
17 O 1 X 0.000000 0.000000 0.000000 0.045273 0.000000
18 O 1 Y 0.012215 0.000000 0.045273 -0.000000 0.000000
19 O 1 Z 0.000000 -0.001872 0.000000 -0.000000 0.035620
20 O 1 XX 0.000000 -0.012476 0.000000 -0.000000 -0.001038
21 O 1 YY 0.000000 -0.012476 0.000000 -0.000000 -0.001038
22 O 1 ZZ 0.000000 0.024952 0.000000 -0.000000 0.002077
23 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
24 O 1 XZ 0.000000 0.000000 0.000000 0.012132 0.000000
25 O 1 YZ 0.015154 0.000000 0.012132 -0.000000 0.000000
26 O 2 S 0.000000 -0.000977 0.000000 -0.000000 -0.036758
27 O 2 S 0.000000 0.036274 0.000000 -0.000000 -0.247488
28 O 2 S 0.000000 -0.103046 0.000000 -0.000000 -0.378732
29 O 2 X 0.000000 0.000000 0.000000 -0.537801 0.000000
30 O 2 Y 0.450278 0.000000 -0.537801 -0.000000 0.000000
31 O 2 Z 0.000000 -0.487804 0.000000 -0.000000 0.721421
32 O 2 X 0.000000 0.000000 0.000000 -0.391495 0.000000
33 O 2 Y 0.267105 0.000000 -0.391495 -0.000000 0.000000
34 O 2 Z 0.000000 -0.236119 0.000000 -0.000000 0.319259
35 O 2 XX 0.000000 -0.015775 0.000000 -0.000000 -0.005605
36 O 2 YY 0.000000 -0.015775 0.000000 -0.000000 -0.005605
37 O 2 ZZ 0.000000 0.031551 0.000000 -0.000000 0.011210
38 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
39 O 2 XZ 0.000000 0.000000 0.000000 -0.005587 0.000000
40 O 2 YZ -0.026719 0.000000 -0.005587 -0.000000 0.000000
41 O 2 S 0.000000 -0.033621 0.000000 -0.000000 -0.174666
42 O 2 X 0.000000 0.000000 0.000000 -0.045273 0.000000
43 O 2 Y 0.012215 0.000000 -0.045273 -0.000000 0.000000
44 O 2 Z 0.000000 0.001872 0.000000 -0.000000 0.035620
45 O 2 XX 0.000000 -0.012476 0.000000 -0.000000 0.001038
46 O 2 YY 0.000000 -0.012476 0.000000 -0.000000 0.001038
47 O 2 ZZ 0.000000 0.024952 0.000000 -0.000000 -0.002077
48 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
49 O 2 XZ 0.000000 0.000000 0.000000 0.012132 0.000000
50 O 2 YZ -0.015154 0.000000 0.012132 -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)=-1.00( 50.0%) 1.00( 50.0%)
MO 7 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 13 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 14 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 15 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 16 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 19 ( 15) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 20 ( 15) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 21 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 22 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 23 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 24 ( 18) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 25 ( 18) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 26 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 27 ( 20) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 28 ( 20) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 29 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 30 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 31 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 32 ( 23) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 33 ( 24) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 34 ( 24) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 35 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 36 ( 26) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 37 ( 26) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 38 ( 27) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 39 ( 28) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 40 ( 28) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 41 ( 29) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 42 ( 29) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 43 ( 30) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 44 ( 31) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 45 ( 31) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 46 ( 32) HAS LZ(WEIGHT)= 0.00(100.0%)
------------------------
MCSCF OPTIMIZED ORBITALS
------------------------
1 2 3 4 5
-20.6920 -20.6590 -1.6816 -1.1071 -0.7280
A2U A1G A1G A2U A1G
1 O 1 S 0.708324 0.707265 0.029708 0.019127 -0.013462
2 O 1 S -0.007561 -0.016087 0.333290 0.353381 -0.099839
3 O 1 S -0.029276 -0.019525 0.273828 0.537999 -0.225988
4 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
5 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
6 O 1 Z 0.004673 0.004839 0.145683 -0.137873 0.467788
7 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
8 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
9 O 1 Z -0.009591 0.002300 0.040609 0.024392 0.238917
10 O 1 XX -0.000357 0.000239 -0.010867 0.004795 -0.012558
11 O 1 YY -0.000357 0.000239 -0.010867 0.004795 -0.012558
12 O 1 ZZ 0.000714 -0.000477 0.021735 -0.009590 0.025116
13 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
14 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
15 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
16 O 1 S -0.008434 -0.000571 0.002245 0.118066 -0.037371
17 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
18 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
19 O 1 Z -0.001643 0.000456 -0.006749 0.019701 0.000789
20 O 1 XX 0.001571 0.000498 -0.005875 -0.010403 -0.011067
21 O 1 YY 0.001571 0.000498 -0.005875 -0.010403 -0.011067
22 O 1 ZZ -0.003141 -0.000995 0.011750 0.020805 0.022134
23 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
24 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
25 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
26 O 2 S -0.708324 0.707265 0.029708 -0.019127 -0.013462
27 O 2 S 0.007561 -0.016087 0.333290 -0.353381 -0.099839
28 O 2 S 0.029276 -0.019525 0.273828 -0.537999 -0.225988
29 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000
30 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
31 O 2 Z 0.004673 -0.004839 -0.145683 -0.137873 -0.467788
32 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000
33 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
34 O 2 Z -0.009591 -0.002300 -0.040609 0.024392 -0.238917
35 O 2 XX 0.000357 0.000239 -0.010867 -0.004795 -0.012558
36 O 2 YY 0.000357 0.000239 -0.010867 -0.004795 -0.012558
37 O 2 ZZ -0.000714 -0.000477 0.021735 0.009590 0.025116
38 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
39 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
40 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
41 O 2 S 0.008434 -0.000571 0.002245 -0.118066 -0.037371
42 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000
43 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
44 O 2 Z -0.001643 -0.000456 0.006749 0.019701 -0.000789
45 O 2 XX -0.001571 0.000498 -0.005875 0.010403 -0.011067
46 O 2 YY -0.001571 0.000498 -0.005875 0.010403 -0.011067
47 O 2 ZZ 0.003141 -0.000995 0.011750 -0.020805 0.022134
48 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
49 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
50 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
-0.6904 -0.6904 -0.2096 -0.2096 0.6300
EU EU EG EG A2U
1 O 1 S 0.000000 0.000000 0.000000 -0.000000 0.036850
2 O 1 S 0.000000 0.000000 0.000000 -0.000000 0.249168
3 O 1 S 0.000000 0.000000 0.000000 -0.000000 0.381289
4 O 1 X 0.000000 0.450278 0.000000 0.537801 -0.000000
5 O 1 Y 0.450278 0.000000 0.537801 -0.000000 -0.000000
6 O 1 Z 0.000000 0.000000 0.000000 -0.000000 0.720775
7 O 1 X 0.000000 0.267105 0.000000 0.391495 -0.000000
8 O 1 Y 0.267105 0.000000 0.391495 -0.000000 -0.000000
9 O 1 Z 0.000000 0.000000 0.000000 -0.000000 0.319378
10 O 1 XX 0.000000 0.000000 0.000000 -0.000000 0.005628
11 O 1 YY 0.000000 0.000000 0.000000 -0.000000 0.005628
12 O 1 ZZ 0.000000 0.000000 0.000000 -0.000000 -0.011256
13 O 1 XY 0.000000 0.000000 0.000000 -0.000000 -0.000000
14 O 1 XZ 0.000000 0.026719 0.000000 -0.005587 -0.000000
15 O 1 YZ 0.026719 0.000000 -0.005587 -0.000000 -0.000000
16 O 1 S 0.000000 0.000000 0.000000 -0.000000 0.175228
17 O 1 X 0.000000 0.012215 0.000000 0.045273 -0.000000
18 O 1 Y 0.012215 0.000000 0.045273 -0.000000 -0.000000
19 O 1 Z 0.000000 0.000000 0.000000 -0.000000 0.035714
20 O 1 XX 0.000000 0.000000 0.000000 -0.000000 -0.001088
21 O 1 YY 0.000000 0.000000 0.000000 -0.000000 -0.001088
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23 O 1 XY 0.000000 0.000000 -0.000000 -0.366371 0.000000
24 O 1 XZ -0.494352 0.000000 -0.000000 0.000000 0.000000
25 O 1 YZ 0.000000 -0.494352 -0.000000 0.000000 0.000000
26 O 2 S 0.000000 0.000000 -0.051994 0.000000 0.000000
27 O 2 S 0.000000 0.000000 -0.174416 0.000000 0.000000
28 O 2 S 0.000000 0.000000 0.378579 0.000000 0.000000
29 O 2 X -0.029868 0.000000 -0.000000 0.000000 0.000000
30 O 2 Y 0.000000 -0.029868 -0.000000 0.000000 0.000000
31 O 2 Z 0.000000 0.000000 0.186221 0.000000 0.000000
32 O 2 X 0.117872 0.000000 -0.000000 0.000000 0.000000
33 O 2 Y 0.000000 0.117872 -0.000000 0.000000 0.000000
34 O 2 Z 0.000000 0.000000 -0.047388 0.000000 0.000000
35 O 2 XX 0.000000 0.000000 -0.369437 0.000000 0.706712
36 O 2 YY 0.000000 0.000000 -0.369437 0.000000 -0.706712
37 O 2 ZZ 0.000000 0.000000 0.738875 0.000000 0.000000
38 O 2 XY 0.000000 0.000000 -0.000000 0.816041 0.000000
39 O 2 XZ -0.790874 0.000000 -0.000000 0.000000 0.000000
40 O 2 YZ 0.000000 -0.790874 -0.000000 0.000000 0.000000
41 O 2 S 0.000000 0.000000 -0.104496 0.000000 0.000000
42 O 2 X -0.027374 0.000000 -0.000000 0.000000 0.000000
43 O 2 Y 0.000000 -0.027374 -0.000000 0.000000 0.000000
44 O 2 Z 0.000000 0.000000 0.257491 0.000000 0.000000
45 O 2 XX 0.000000 0.000000 0.234827 0.000000 -0.317287
46 O 2 YY 0.000000 0.000000 0.234827 0.000000 0.317287
47 O 2 ZZ 0.000000 0.000000 -0.469653 0.000000 0.000000
48 O 2 XY 0.000000 0.000000 -0.000000 -0.366371 0.000000
49 O 2 XZ 0.494352 0.000000 -0.000000 0.000000 0.000000
50 O 2 YZ 0.000000 0.494352 -0.000000 0.000000 0.000000
41 42 43 44 45
3.5900 3.5900 3.6342 4.0226 4.0226
B1U B2U A2U EG EG
1 O 1 S 0.000000 0.000000 -1.250160 0.000000 -0.000000
2 O 1 S 0.000000 0.000000 -2.366015 0.000000 -0.000000
3 O 1 S 0.000000 0.000000 13.157402 0.000000 -0.000000
4 O 1 X 0.000000 0.000000 -0.000000 0.050081 -0.000000
5 O 1 Y 0.000000 0.000000 -0.000000 0.000000 0.050081
6 O 1 Z 0.000000 0.000000 0.225384 0.000000 -0.000000
7 O 1 X 0.000000 0.000000 -0.000000 -0.567446 -0.000000
8 O 1 Y 0.000000 0.000000 -0.000000 0.000000 -0.567446
9 O 1 Z 0.000000 0.000000 8.899742 0.000000 -0.000000
10 O 1 XX 0.000000 0.729826 -0.011573 0.000000 -0.000000
11 O 1 YY 0.000000 -0.729826 -0.011573 0.000000 -0.000000
12 O 1 ZZ 0.000000 0.000000 0.023146 0.000000 -0.000000
13 O 1 XY 0.842731 0.000000 -0.000000 0.000000 -0.000000
14 O 1 XZ 0.000000 0.000000 -0.000000 0.920550 -0.000000
15 O 1 YZ 0.000000 0.000000 -0.000000 0.000000 0.920550
16 O 1 S 0.000000 0.000000 6.905769 0.000000 -0.000000
17 O 1 X 0.000000 0.000000 -0.000000 -0.186920 -0.000000
18 O 1 Y 0.000000 0.000000 -0.000000 0.000000 -0.186920
19 O 1 Z 0.000000 0.000000 1.537620 0.000000 -0.000000
20 O 1 XX 0.000000 -0.457398 -1.362455 0.000000 -0.000000
21 O 1 YY 0.000000 0.457398 -1.362455 0.000000 -0.000000
22 O 1 ZZ 0.000000 0.000000 2.724910 0.000000 -0.000000
23 O 1 XY -0.528158 0.000000 -0.000000 0.000000 -0.000000
24 O 1 XZ 0.000000 0.000000 -0.000000 -0.828375 -0.000000
25 O 1 YZ 0.000000 0.000000 -0.000000 0.000000 -0.828375
26 O 2 S 0.000000 0.000000 1.250160 0.000000 -0.000000
27 O 2 S 0.000000 0.000000 2.366015 0.000000 -0.000000
28 O 2 S 0.000000 0.000000 -13.157402 0.000000 -0.000000
29 O 2 X 0.000000 0.000000 -0.000000 -0.050081 -0.000000
30 O 2 Y 0.000000 0.000000 -0.000000 0.000000 -0.050081
31 O 2 Z 0.000000 0.000000 0.225384 0.000000 -0.000000
32 O 2 X 0.000000 0.000000 -0.000000 0.567446 -0.000000
33 O 2 Y 0.000000 0.000000 -0.000000 0.000000 0.567446
34 O 2 Z 0.000000 0.000000 8.899742 0.000000 -0.000000
35 O 2 XX 0.000000 -0.729826 0.011573 0.000000 -0.000000
36 O 2 YY 0.000000 0.729826 0.011573 0.000000 -0.000000
37 O 2 ZZ 0.000000 0.000000 -0.023146 0.000000 -0.000000
38 O 2 XY -0.842731 0.000000 -0.000000 0.000000 -0.000000
39 O 2 XZ 0.000000 0.000000 -0.000000 0.920550 -0.000000
40 O 2 YZ 0.000000 0.000000 -0.000000 0.000000 0.920550
41 O 2 S 0.000000 0.000000 -6.905769 0.000000 -0.000000
42 O 2 X 0.000000 0.000000 -0.000000 0.186920 -0.000000
43 O 2 Y 0.000000 0.000000 -0.000000 0.000000 0.186920
44 O 2 Z 0.000000 0.000000 1.537620 0.000000 -0.000000
45 O 2 XX 0.000000 0.457398 1.362455 0.000000 -0.000000
46 O 2 YY 0.000000 -0.457398 1.362455 0.000000 -0.000000
47 O 2 ZZ 0.000000 0.000000 -2.724910 0.000000 -0.000000
48 O 2 XY 0.528158 0.000000 -0.000000 0.000000 -0.000000
49 O 2 XZ 0.000000 0.000000 -0.000000 -0.828375 -0.000000
50 O 2 YZ 0.000000 0.000000 -0.000000 0.000000 -0.828375
46
4.2579
A2U
1 O 1 S -0.082019
2 O 1 S -0.067444
3 O 1 S 0.557990
4 O 1 X -0.000000
5 O 1 Y -0.000000
6 O 1 Z 0.270172
7 O 1 X -0.000000
8 O 1 Y -0.000000
9 O 1 Z 0.311989
10 O 1 XX -0.528480
11 O 1 YY -0.528480
12 O 1 ZZ 1.056960
13 O 1 XY -0.000000
14 O 1 XZ -0.000000
15 O 1 YZ -0.000000
16 O 1 S -0.848840
17 O 1 X -0.000000
18 O 1 Y -0.000000
19 O 1 Z -0.291462
20 O 1 XX 0.173366
21 O 1 YY 0.173366
22 O 1 ZZ -0.346732
23 O 1 XY -0.000000
24 O 1 XZ -0.000000
25 O 1 YZ -0.000000
26 O 2 S 0.082019
27 O 2 S 0.067444
28 O 2 S -0.557990
29 O 2 X -0.000000
30 O 2 Y -0.000000
31 O 2 Z 0.270172
32 O 2 X -0.000000
33 O 2 Y -0.000000
34 O 2 Z 0.311989
35 O 2 XX 0.528480
36 O 2 YY 0.528480
37 O 2 ZZ -1.056960
38 O 2 XY -0.000000
39 O 2 XZ -0.000000
40 O 2 YZ -0.000000
41 O 2 S 0.848840
42 O 2 X -0.000000
43 O 2 Y -0.000000
44 O 2 Z -0.291462
45 O 2 XX -0.173366
46 O 2 YY -0.173366
47 O 2 ZZ 0.346732
48 O 2 XY -0.000000
49 O 2 XZ -0.000000
50 O 2 YZ -0.000000
.....DONE WITH MCSCF ITERATIONS.....
STEP CPU TIME = 0.24 TOTAL CPU TIME = 9.8 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 99.80%
----------------------------------------------------------------
PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -261.6719878766
TWO ELECTRON ENERGY = 83.8971427713
NUCLEAR REPULSION ENERGY = 28.0504908836
------------------
TOTAL ENERGY = -149.7243542217
ELECTRON-ELECTRON POTENTIAL ENERGY = 83.8971427713
NUCLEUS-ELECTRON POTENTIAL ENERGY = -411.4304454259
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 28.0504908836
------------------
TOTAL POTENTIAL ENERGY = -299.4828117710
TOTAL KINETIC ENERGY = 149.7584575493
VIRIAL RATIO (V/T) = 1.9997722778
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 1.999077 1.997051 1.962204
1 1.000000 1.000000 0.999538 0.998525 0.981102
2 1.000000 1.000000 0.999538 0.998525 0.981102
6 7 8 9 10
1.962204 1.959907 1.037259 1.037259 0.045038
1 0.981102 0.979954 0.518630 0.518630 0.022519
2 0.981102 0.979954 0.518630 0.518630 0.022519
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 2.00335 1.86579
2 O 1 S 0.89696 0.65920
3 O 1 S 1.04291 0.39001
4 O 1 X 0.94047 0.88186
5 O 1 Y 0.94047 0.88186
6 O 1 Z 0.79460 0.75095
7 O 1 X 0.53346 0.47544
8 O 1 Y 0.53346 0.47544
9 O 1 Z 0.21405 0.42766
10 O 1 XX 0.01458 0.17345
11 O 1 YY 0.00000 0.17345
12 O 1 ZZ 0.00000 0.19749
13 O 1 XY 0.00768 0.00000
14 O 1 XZ 0.00768 0.00811
15 O 1 YZ 0.00000 0.00811
16 O 1 S 0.06343 0.08752
17 O 1 X 0.01325 0.04508
18 O 1 Y 0.01325 0.04508
19 O 1 Z -0.01881 0.04517
20 O 1 XX -0.01054 0.04422
21 O 1 YY 0.00000 0.04422
22 O 1 ZZ 0.00000 0.14141
23 O 1 XY 0.00488 0.00000
24 O 1 XZ 0.00488 0.08924
25 O 1 YZ 0.00000 0.08924
26 O 2 S 2.00335 1.86579
27 O 2 S 0.89696 0.65920
28 O 2 S 1.04291 0.39001
29 O 2 X 0.94047 0.88186
30 O 2 Y 0.94047 0.88186
31 O 2 Z 0.79460 0.75095
32 O 2 X 0.53346 0.47544
33 O 2 Y 0.53346 0.47544
34 O 2 Z 0.21405 0.42766
35 O 2 XX 0.01458 0.17345
36 O 2 YY 0.00000 0.17345
37 O 2 ZZ 0.00000 0.19749
38 O 2 XY 0.00768 0.00000
39 O 2 XZ 0.00768 0.00811
40 O 2 YZ 0.00000 0.00811
41 O 2 S 0.06343 0.08752
42 O 2 X 0.01325 0.04508
43 O 2 Y 0.01325 0.04508
44 O 2 Z -0.01881 0.04517
45 O 2 XX -0.01054 0.04422
46 O 2 YY 0.00000 0.04422
47 O 2 ZZ 0.00000 0.14141
48 O 2 XY 0.00488 0.00000
49 O 2 XZ 0.00488 0.08924
50 O 2 YZ 0.00000 0.08924
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 8.4076905
2 -0.4076905 8.4076905
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.000000 -0.000000 8.000000 -0.000000
2 O 8.000000 0.000000 8.000000 0.000000
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 O 4.01 3.96 0.03 0.00 0.00 0.00 0.00 8.00
2 O 4.01 3.96 0.03 0.00 0.00 0.00 0.00 8.00
---------------------
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 ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.8 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 99.70%
799940 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Wed Nov 6 15:30:16 2019
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 3.556 + 7.428 = 10.984
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node quad7 were:
-rw-r--r-- 1 giner giner 46247 Nov 6 15:30 /scr/giner/2.2816.CAS.dat
-rw-r--r-- 1 giner giner 8836 Nov 6 15:30 /scr/giner/2.2816.CAS.F05
-rw-r--r-- 1 giner giner 370240 Nov 6 15:30 /scr/giner/2.2816.CAS.F09
-rw-r--r-- 1 giner giner 1865040 Nov 6 15:30 /scr/giner/2.2816.CAS.F10
-rw-r--r-- 1 giner giner 283688 Nov 6 15:30 /scr/giner/2.2816.CAS.F11
-rw-r--r-- 1 giner giner 576 Nov 6 15:30 /scr/giner/2.2816.CAS.F12
-rw-r--r-- 1 giner giner 4800008 Nov 6 15:30 /scr/giner/2.2816.CAS.F14
-rw-r--r-- 1 giner giner 180464 Nov 6 15:30 /scr/giner/2.2816.CAS.F15
-rw-r--r-- 1 giner giner 21600 Nov 6 15:30 /scr/giner/2.2816.CAS.F16
Wed Nov 6 15:30:19 CET 2019
0.1u 0.0s 0:14.09 0.9% 0+0k 0+32io 0pf+0w
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