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05156bd1d2
CASPT3/Data/archive/triazine_cas9pt3_avtz_S0min_sa7_2Ep.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition1/1196943/molpro.G4ZdEwh8J4/
Global scratch directory : /state/partition1/1196943/molpro.G4ZdEwh8J4/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1196943/molpro.G4ZdEwh8J4/
id : irsamc
Nodes nprocs
compute-12-3.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.01 sec
***,triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and 2A1'(pi,pi*),1A2'(pi,pi*),1E'(pi,pi*)
memory,2000,m
file,2,triaz_sa7cas9_avtz_ep.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
9
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 -2.11414732 -1.22060353
C 0.00000000 0.00000000 2.44120705
C 0.00000000 2.11414732 -1.22060353
N 0.00000000 -2.24624733 1.29687150
N 0.00000000 2.24624733 1.29687150
N 0.00000000 0.00000000 -2.59374300
H 0.00000000 3.88296710 -2.24183210
H 0.00000000 -3.88296710 -2.24183210
H 0.00000000 0.00000000 4.48366420}
BASIS=AVTZ
INT
{MULTI
occ,11,6,7,3
closed,11,0,7,0
wf,42,1,0
state,4
wf,42,3,0
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3,maxiti=200
wf,42,1,0}
{RS3,shift=0.3,maxiti=200
wf,42,1,0
state,1,2}
{RS3,shift=0.3,maxiti=200
wf,42,1,0
state,1,3}
{RS3,shift=0.3,maxiti=200
wf,42,1,0
state,1,4}
{RS3,shift=0.3,maxiti=200
wf,42,3,0}
{RS3,shift=0.3,maxiti=200
wf,42,3,0
state,1,2}
{RS3,shift=0.3,maxiti=200
wf,42,3,0
state,1,3}
{RS3,shift=0.3,ipea=0.25,maxiti=200
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25,maxiti=200
wf,42,1,0
state,1,2}
{RS3,shift=0.3,ipea=0.25,maxiti=200
wf,42,1,0
state,1,3}
{RS3,shift=0.3,ipea=0.25,maxiti=200
wf,42,1,0
state,1,4}
{RS3,shift=0.3,ipea=0.25,maxiti=200
wf,42,3,0}
{RS3,shift=0.3,ipea=0.25,maxiti=200
wf,42,3,0
state,1,2}
{RS3,shift=0.3,ipea=0.25,maxiti=200
wf,42,3,0
state,1,3}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.09 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and 2A1'(pi,pi*),1A2'(pi,pi*),1
64 bit serial version DATE: 29-Jan-22 TIME: 22:52:39
**********************************************************************************************************************************
SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
**********************************************************************************************************************************
Memory per process: 2000 MW
Total memory per node: 2000 MW
GA preallocation disabled
GA check disabled
Variable memory set to 2000.0 MW
Permanent file 2 triaz_sa7cas9_avtz_ep.wfu assigned. Implementation=df Size= 20.24 MB
PROGRAM * RESTART
Reading variables from file 2
_AVOGAD = 0.60221367D+24 1/MOL
_BOLTZ = 0.00000000
_EV = 0.03674932
_ENULL = 0.00000000
_KJOULE = 0.00038088
_KJOULE/MOL = 0.00038088
_CM = 0.00000456
_CM-1 = 0.00000456
_DEB2SI = 0.00000000
_AMU2AU = 1822.88839000
_KCAL = 0.00159360
_KCAL/MOL = 0.00159360
_KELVIN = 0.00000317
_JOULE = 0.00000000
_HERTZ = 0.00000000
_HZ = 0.00000000
_PLANCK = 0.00000000
_TOA = 0.52917721
_TOANG = 0.52917721
_TOCM = 0.21947463D+06 CM-1
_TODEBYE = 2.54158000
_TOE = 0.00000000
_TOEV = 27.21138505
_TOHERTZ = 0.65796839D+16 HZ
_TOHZ = 0.65796839D+16 HZ
_TOK = 0.31577504D+06 K
_TOKCAL = 627.50960000
_TOKELVIN = 0.31577504D+06 K
_TOKJ = 2625.50000000
_TOKJOULE = 2625.50000000
_TOKG = 0.00000000
_ANG = 1.88972612
_ANGSTROM = 1.88972612
_FNUC = 0.00000000
_BASIS = AVTZ
_ZUNIT = BOHR
_NELEC = 42.00000000
_PROGRAM = MULTI
_DMX(2:7) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_DMY(2:7) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ(1:7) = 0.00000000 0.00000015 -0.47925539 0.15135295 -0.00000000 0.47925527
-0.15135280
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = -0.00000000
_HOMO = 1.40000000
_EHOMO = -0.43544141
_LUMO = 2.40000000
_ELUMO = 0.09798034
_ENERGY(1:7) = -278.87487674 -278.57349098 -278.55127307 -278.50632144 -278.67324079 -278.55127308
-278.50632145
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 212.10772655
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 02-Dec-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/TRIAZINE/molpro.xml
_PGROUP = C2v
_TIME = 10:04:00
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:7) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000
_DMY_CC(1:7) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000
_DMZ_CC(1:7) = 0.00000002 0.00000002 0.00000002 0.00000002 0.00000002 0.00000002
0.00000002
_DMX_NUC(1:7) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
_DMY_NUC(1:7) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
_DMZ_NUC(1:7) = -0.00000006 -0.00000006 -0.00000006 -0.00000006 -0.00000006 -0.00000006
-0.00000006
_TRDMX(1:21) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000
_TRDMY(1:21) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
0.00000004 0.00000000 0.12343280 -0.05012974 -0.84697014 -0.40818492
-0.47925521 -0.04718299 -0.00000000 1.79174838 -0.58494028 0.04718305
-0.15135270 -0.00000000 -0.00000000
_TRDMZ(1:21) = 0.00000016 0.84696994 0.40818477 1.79174857 -0.58494032 -0.04718289
-0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 0.12343279 -0.00000000 -0.00000000 -0.00000000
-0.00000000 0.05012967 -0.04718292
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.15 0.01
REAL TIME * 0.19 SEC
DISK USED * 31.73 MB
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
ZUNIT=BOHR
SETTING BASIS = AVTZ
Using spherical harmonics
Library entry C S aug-cc-pVTZ selected for orbital group 1
Library entry C P aug-cc-pVTZ selected for orbital group 1
Library entry C D aug-cc-pVTZ selected for orbital group 1
Library entry C F aug-cc-pVTZ selected for orbital group 1
Library entry N S aug-cc-pVTZ selected for orbital group 2
Library entry N P aug-cc-pVTZ selected for orbital group 2
Library entry N D aug-cc-pVTZ selected for orbital group 2
Library entry N F aug-cc-pVTZ selected for orbital group 2
Library entry H S aug-cc-pVTZ selected for orbital group 3
Library entry H P aug-cc-pVTZ selected for orbital group 3
Library entry H D aug-cc-pVTZ selected for orbital group 3
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 -2.114147320 -1.220603530
2 C 6.00 0.000000000 2.114147320 -1.220603530
3 C 6.00 0.000000000 0.000000000 2.441207050
4 N 7.00 0.000000000 -2.246247330 1.296871500
5 N 7.00 0.000000000 2.246247330 1.296871500
6 N 7.00 0.000000000 0.000000000 -2.593743000
7 H 1.00 0.000000000 3.882967100 -2.241832100
8 H 1.00 0.000000000 -3.882967100 -2.241832100
9 H 1.00 0.000000000 0.000000000 4.483664200
Bond lengths in Bohr (Angstrom)
1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495
( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202)
2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150
( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778)
Bond angles
1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776
4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776
5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133
NUCLEAR CHARGE: 42
NUMBER OF PRIMITIVE AOS: 483
NUMBER OF SYMMETRY AOS: 423
NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 )
NUCLEAR REPULSION ENERGY 212.10772655
Eigenvalues of metric
1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03
2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01
3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03
4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
2545.156 MB (compressed) written to integral file ( 59.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.74 SEC, REAL TIME: 11.61 SEC
SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.00 SEC, REAL TIME: 6.57 SEC
FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2190.55 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 37.65 37.50 0.01
REAL TIME * 44.26 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
Number of closed-shell orbitals: 18 ( 11 0 7 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 4
Number of CSFs: 1292 (3560 determinants, 7056 intermediate states)
State symmetry 2
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
Number of states: 3
Number of CSFs: 1228 (3496 determinants, 7056 intermediate states)
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2141.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.14286 0.14286 0.14286 0.14286
Weight factors for state symmetry 2: 0.14286 0.14286 0.14286
Number of orbital rotations: 2430 ( 0 closed/active, 1926 closed/virtual, 0 active/active, 504 active/virtual )
Total number of variables: 27158
Second-order MCSCF: L-BFGS accelerated
ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 18 52 0 -278.60525680 -278.60525680 -0.00000000 0.00004043 0.00000000 0.00000002 0.34E-04 6.47
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.99E-08)
Final energy: -278.60525680
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s -0.57659 6 1 s 0.81547
2.1 2.00000 0.00000 4 1 s 0.81571 6 1 s 0.57676
3.1 2.00000 0.00000 1 1 s -0.57769 3 1 s 0.81714
4.1 2.00000 0.00000 1 1 s 0.81711 3 1 s 0.57767
5.1 2.00000 0.00000 1 2 s 0.47311 3 2 s 0.33454 4 2 s 0.54384 6 2 s 0.38455
6.1 2.00000 0.00000 1 2 s 0.27129 3 2 s -0.38366 4 2 s -0.44702 6 2 s 0.63218
7.1 2.00000 0.00000 1 2 s -0.38991 1 1 pz -0.29509 3 2 s 0.55142 4 1 pz 0.40876
6 2 s 0.27265 9 1 s 0.30216
8.1 2.00000 0.00000 1 1 pz 0.25404 1 1 py 0.44001 3 1 pz -0.35926 7 1 s -0.55355
7 3 s 0.27283 9 1 s -0.39142
9.1 2.00000 0.00000 1 1 pz 0.30532 1 1 py 0.28405 3 1 pz 0.56379 4 1 py -0.35260
6 1 pz 0.28037 7 1 s -0.38787 9 1 s 0.54853 9 3 s -0.34267
10.1 2.00000 0.00000 1 2 s 0.35454 3 2 s 0.25069 4 2 s -0.50404 4 1 py 0.41968
6 2 s -0.35641 6 1 pz 0.34267 7 1 s 0.33029
11.1 2.00000 0.00000 1 1 pz 0.37094 4 1 pz -0.49994 6 1 pz -0.64200 9 1 s 0.25367
1.2 1.00000 0.00000 1 1 px 0.44659 3 1 px 0.31579 4 1 px 0.48264 6 1 px 0.34128
2.2 1.00000 0.00000 1 1 px 0.28400 3 1 px -0.40164 4 1 px -0.42121 6 1 px 0.59569
3.2 1.00000 0.00000 1 1 px -0.47593 3 1 px 0.67306 4 1 px -0.32291 6 1 px 0.45666
4.2 1.00000 0.00000 1 1 px -0.68471 3 1 px -0.48416 4 1 px 0.77234 6 1 px 0.54612
5.2 1.00000 0.00000 1 1 px -0.62678 3 1 px -0.44320 4 1 px -0.44451 4 3 px 0.40115
4 4 px 0.34347 6 1 px -0.31432 6 3 px 0.28366
6.2 1.00000 0.00000 1 4 px -0.26037 1 3 d1+ -0.27265 3 3 px 0.30216 3 4 px 0.36822
4 1 px 0.63263 4 3 px -0.46377 4 4 px -0.36157 6 1 px -0.89468
6 3 px 0.65587 6 4 px 0.51133
1.3 2.00000 0.00000 4 1 s 0.99872
2.3 2.00000 0.00000 1 1 s 1.00072
3.3 2.00000 0.00000 1 2 s 0.46989 3 1 py -0.26033 4 2 s 0.77426
4.3 2.00000 0.00000 1 2 s -0.67534 3 1 py -0.30444 4 2 s 0.33393 6 1 py 0.38637
7 1 s 0.37007
5.3 2.00000 0.00000 1 1 py 0.29539 1 1 pz -0.51164 3 1 py -0.41775 4 1 py 0.29155
4 1 pz 0.50497 6 1 py -0.41231
6.3 2.00000 0.00000 1 1 py 0.63332 1 1 pz 0.28405 4 1 pz -0.35260 6 1 py -0.29542
7 1 s 0.67181 7 3 s -0.41968
7.3 2.00000 0.00000 3 1 py -0.31465 4 2 s -0.27640 4 1 py 0.77193 6 1 py 0.25735
7 1 s -0.31069
1.4 1.00000 0.00000 1 1 px 0.49190 4 1 px 0.72956
2.4 1.00000 0.00000 1 1 px 0.82433 4 1 px -0.55930
3.4 1.00000 0.00000 1 3 px 0.37007 1 4 px 0.45098 3 3 d2- 0.29257 4 1 px 1.09576
4 3 px -0.80327 4 4 px -0.62625
CI Coefficients of symmetry 1
=============================
220000 200 0.93053347 0.21941613 0.00000001 0.00000001
220000 ab0 0.07335689 -0.44295408 0.23664660 0.39024470
220000 ba0 -0.07335689 0.44295408 -0.23664660 -0.39024470
2ab000 200 -0.07335690 0.44295406 0.23664662 0.39024470
2ba000 200 0.07335690 -0.44295406 -0.23664662 -0.39024470
202000 200 -0.12398389 0.10651040 0.38554746 -0.13577711
a2b000 200 0.00000000 -0.00000001 0.32601106 -0.25493826
b2a000 200 -0.00000000 0.00000001 -0.32601106 0.25493826
2b0a00 200 -0.00000000 0.00000001 0.22837332 -0.11256008
2a0b00 200 0.00000000 -0.00000001 -0.22837332 0.11256008
222000 000 -0.03428326 0.02481434 -0.15132313 0.13032811
2aa000 bb0 0.08618471 -0.09736786 0.13806063 -0.09579230
2bb000 aa0 0.08618471 -0.09736786 0.13806063 -0.09579230
2ab000 ba0 -0.00351591 -0.01567178 -0.13806063 0.09579231
2ba000 ab0 -0.00351591 -0.01567178 -0.13806063 0.09579231
200000 220 -0.03428326 0.02481434 -0.12479813 0.06125648
220000 020 -0.12398389 0.10651042 -0.10942619 -0.05580750
2ab000 ab0 -0.08266879 0.11303964 -0.00000000 -0.00000001
2ba000 ba0 -0.08266879 0.11303964 -0.00000000 -0.00000001
022000 200 -0.03835731 -0.02817478 -0.10067058 0.05872896
020000 220 -0.03835731 -0.02817479 0.10067058 -0.05872895
2a00b0 200 -0.00000001 -0.00000002 0.02194423 0.09408631
2b00a0 200 0.00000001 0.00000002 -0.02194423 -0.09408631
200200 200 -0.04106007 -0.04445898 -0.09264269 0.02795982
220200 000 -0.04106007 -0.04445899 0.09264269 -0.02795981
22ba00 000 -0.01172546 -0.02558833 0.03534535 0.07851970
22ab00 000 0.01172546 0.02558833 -0.03534535 -0.07851970
2ba000 020 -0.01433740 0.04115763 0.00692847 0.07385964
2ab000 020 0.01433740 -0.04115763 -0.00692847 -0.07385964
202000 ab0 -0.01433739 0.04115763 -0.00692847 -0.07385964
202000 ba0 0.01433739 -0.04115763 0.00692847 0.07385964
ab2000 200 -0.00389930 -0.04809818 0.02093633 -0.07308523
ba2000 200 0.00389930 0.04809818 -0.02093633 0.07308523
ab0000 220 0.00389930 0.04809818 -0.05297181 -0.07241156
ba0000 220 -0.00389930 -0.04809818 0.05297181 0.07241156
2b0a00 ab0 0.01172546 0.02558834 0.06803008 0.03007094
2a0b00 ba0 0.01172546 0.02558834 0.06803008 0.03007094
a2b000 ba0 -0.00389930 -0.04809818 -0.06481368 -0.00735630
b2a000 ab0 -0.00389930 -0.04809818 -0.06481368 -0.00735630
baab00 200 -0.06038689 0.04937434 0.00868416 0.03644123
abba00 200 -0.06038689 0.04937434 0.00868416 0.03644123
a20a00 bb0 0.06038689 -0.04937434 0.00868415 0.03644124
b20b00 aa0 0.06038689 -0.04937434 0.00868415 0.03644124
aabb00 200 0.01714530 -0.02998706 -0.05914992 0.01465001
bbaa00 200 0.01714530 -0.02998706 -0.05914992 0.01465001
a20b00 ab0 -0.01714530 0.02998706 -0.05914992 0.01465001
b20a00 ba0 -0.01714530 0.02998706 -0.05914992 0.01465001
a0b000 220 0.00621672 -0.00135296 -0.05669108 0.04032086
b0a000 220 -0.00621672 0.00135296 0.05669108 -0.04032086
ba2000 ab0 -0.00000000 -0.00000000 0.05605471 -0.01899715
ab2000 ba0 -0.00000000 -0.00000000 0.05605471 -0.01899715
a2b000 ab0 -0.00000000 -0.00000000 0.05571921 0.01538626
b2a000 ba0 -0.00000000 -0.00000000 0.05571921 0.01538626
20ba00 200 0.01172546 0.02558834 -0.05433430 0.03977025
20ab00 200 -0.01172546 -0.02558834 0.05433430 -0.03977025
2a2b00 000 -0.00691400 -0.00398486 0.05273074 -0.03469419
2b2a00 000 0.00691400 0.00398486 -0.05273074 0.03469419
20ab00 ba0 -0.00000000 -0.00000000 0.05230974 -0.01616194
20ba00 ab0 -0.00000000 -0.00000000 0.05230974 -0.01616194
a20b00 ba0 -0.04324159 0.01938728 0.05046577 -0.05109125
b20a00 ab0 -0.04324159 0.01938728 0.05046577 -0.05109125
abab00 200 0.04324159 -0.01938728 0.05046576 -0.05109125
baba00 200 0.04324159 -0.01938728 0.05046576 -0.05109125
Energy: -278.87487668 -278.57349089 -278.55127308 -278.50632153
CI Coefficients of symmetry 3
=============================
22b000 a00 0.44327211 -0.23664661 0.39024471
22a000 b00 -0.44327211 0.23664661 -0.39024471
2b0000 2a0 0.44327211 0.23664660 -0.39024471
2a0000 2b0 -0.44327211 -0.23664660 0.39024471
b20000 2a0 0.00000000 -0.32601106 -0.25493826
a20000 2b0 -0.00000000 0.32601106 0.25493826
2b0000 a20 -0.01961888 0.26843530 0.13305260
2a0000 b20 0.01961888 -0.26843530 -0.13305260
22a000 0b0 -0.01961888 -0.25517279 -0.09851678
22b000 0a0 0.01961888 0.25517279 0.09851678
220a00 b00 0.00000001 0.22837331 0.11256010
220b00 a00 -0.00000001 -0.22837331 -0.11256010
b20000 a20 -0.10467523 0.02093634 0.07308523
a20000 b20 0.10467523 -0.02093634 -0.07308523
bab000 2a0 0.10467523 0.06481368 -0.00735630
aba000 2b0 0.10467523 0.06481368 -0.00735630
abb000 2a0 -0.10467523 -0.00909447 -0.00802996
baa000 2b0 -0.10467523 -0.00909447 -0.00802996
a22000 b00 -0.10467523 0.05297182 -0.07241156
b22000 a00 0.10467523 -0.05297182 0.07241156
02b000 2a0 0.00000000 -0.10067058 -0.05872895
02a000 2b0 -0.00000000 0.10067058 0.05872895
200b00 2a0 0.09761229 0.03534536 -0.07851970
200a00 2b0 -0.09761229 -0.03534536 0.07851970
220a00 0b0 0.09761228 0.05433432 0.03977025
220b00 0a0 -0.09761228 -0.05433432 -0.03977025
2aba00 b00 0.09761228 -0.06803008 0.03007094
2bab00 a00 0.09761228 -0.06803008 0.03007094
2aab00 b00 -0.09761228 0.02164960 -0.00867851
2bba00 a00 -0.09761228 0.02164960 -0.00867851
2200a0 b00 -0.00000003 -0.02194423 0.09408631
2200b0 a00 0.00000003 0.02194423 -0.09408631
20a000 2b0 0.01961889 0.02094847 0.09306781
20b000 2a0 -0.01961889 -0.02094847 -0.09306781
2b0200 a00 -0.00000001 -0.09264269 -0.02795981
2a0200 b00 0.00000001 0.09264269 0.02795981
20a000 b20 -0.00929354 -0.00692846 0.07385964
20b000 a20 0.00929354 0.00692846 -0.07385964
2b2000 0a0 0.00929354 -0.00692846 0.07385964
2a2000 0b0 -0.00929354 0.00692846 -0.07385964
b2aa00 b00 0.01063495 -0.05914992 -0.01465001
a2bb00 a00 0.01063495 -0.05914992 -0.01465001
bb0a00 2a0 -0.01063495 -0.05914992 -0.01465001
aa0b00 2b0 -0.01063495 -0.05914992 -0.01465001
2a2000 b00 -0.01961889 0.00768597 0.05853198
2b2000 a00 0.01961889 -0.00768597 -0.05853198
b22000 0a0 0.01044930 0.05669108 0.04032086
a22000 0b0 -0.01044930 -0.05669108 -0.04032086
aba000 b20 0.00000000 0.05605471 0.01899715
bab000 a20 0.00000000 0.05605471 0.01899715
bba000 2a0 -0.00000000 -0.05571921 0.01538625
aab000 2b0 -0.00000000 -0.05571921 0.01538625
200b00 a20 -0.01301225 0.05273075 0.03469419
200a00 b20 0.01301225 -0.05273075 -0.03469419
2aba00 0b0 -0.00000000 0.05230974 0.01616193
2bab00 0a0 -0.00000000 0.05230974 0.01616193
02b000 a20 -0.05221950 0.02299281 -0.00468872
02a000 b20 0.05221950 -0.02299281 0.00468872
0b2000 2a0 -0.05221950 -0.02299281 0.00468872
0a2000 2b0 0.05221950 0.02299281 -0.00468872
b2ba00 a00 0.00344644 0.05046576 0.05109125
a2ab00 b00 0.00344644 0.05046576 0.05109125
ab0b00 2a0 -0.00344644 0.05046576 0.05109125
ba0a00 2b0 -0.00344644 0.05046576 0.05109125
2a0200 0b0 0.05056393 0.02616670 -0.01147305
2b0200 0a0 -0.05056393 -0.02616670 0.01147305
20a200 b00 0.05056393 -0.02616670 0.01147306
20b200 a00 -0.05056393 0.02616670 -0.01147306
Energy: -278.67324077 -278.55127308 -278.50632153
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -278.874876676792
Nuclear energy 212.10772655
Kinetic energy 278.55074795
One electron energy -797.71436455
Two electron energy 306.73176132
Virial ratio 2.00116363
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000001
Dipole moment /Debye 0.00000000 0.00000000 -0.00000002
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -278.573490886347
Nuclear energy 212.10772655
Kinetic energy 278.75983640
One electron energy -796.89396774
Two electron energy 306.21275029
Virial ratio 1.99933152
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000001
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -278.551273082415
Nuclear energy 212.10772655
Kinetic energy 279.23211414
One electron energy -797.11527636
Two electron energy 306.45627673
Virial ratio 1.99756174
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.47925462
Dipole moment /Debye 0.00000000 0.00000000 -1.21806395
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -278.506321533683
Nuclear energy 212.10772655
Kinetic energy 278.82415199
One electron energy -796.84878242
Two electron energy 306.23473434
Virial ratio 1.99886010
!MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 0.15135210
Dipole moment /Debye 0.00000000 0.00000000 0.38467347
Results for state 1.3
=====================
!MCSCF STATE 1.3 Energy -278.673240771530
Nuclear energy 212.10772655
Kinetic energy 279.00997622
One electron energy -797.28998477
Two electron energy 306.50901744
Virial ratio 1.99879311
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.00000001
Dipole moment /Debye 0.00000000 0.00000000 -0.00000002
Results for state 2.3
=====================
!MCSCF STATE 2.3 Energy -278.551273083637
Nuclear energy 212.10772655
Kinetic energy 279.23211415
One electron energy -797.11527638
Two electron energy 306.45627675
Virial ratio 1.99756174
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.47925456
Dipole moment /Debye 0.00000000 0.00000000 1.21806381
Results for state 3.3
=====================
!MCSCF STATE 3.3 Energy -278.506321532753
Nuclear energy 212.10772655
Kinetic energy 278.82415199
One electron energy -796.84878246
Two electron energy 306.23473437
Virial ratio 1.99886010
!MCSCF STATE 3.3 Dipole moment 0.00000000 0.00000000 -0.15135210
Dipole moment /Debye 0.00000000 0.00000000 -0.38467347
State-averaged charge density matrix saved on record 2141.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <3.1|DMZ|3.1> -0.479254618665 au = -1.218063953707 Debye
!MCSCF expec <4.1|DMZ|4.1> 0.151352100975 au = 0.384673472795 Debye
!MCSCF expec <2.3|DMZ|2.3> 0.479254563926 au = 1.218063814584 Debye
!MCSCF expec <3.3|DMZ|3.3> -0.151352101155 au = -0.384673473253 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMY|2.3> -0.846972168843 au = -2.152647524888 Debye
!MCSCF trans <1.1|DMY|3.3> 1.791744516763 au = 4.553862028915 Debye
!MCSCF trans <1.1|DMZ|2.1> -0.000000042545 au = -0.000000108132 Debye
!MCSCF trans <1.1|DMZ|3.1> 0.846972205160 au = 2.152647617190 Debye
!MCSCF trans <1.1|DMZ|4.1> 1.791744492376 au = 4.553861966933 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.59269 4 1 s -0.57661 6 1 s 0.81546
2.1 2.00000 -15.59265 4 1 s 0.81570 6 1 s 0.57678
3.1 2.00000 -11.32436 1 1 s -0.57777 3 1 s 0.81708
4.1 2.00000 -11.32434 1 1 s 0.81705 3 1 s 0.57775
5.1 2.00000 -1.36918 1 2 s 0.47311 3 2 s 0.33454 4 2 s 0.54384 6 2 s 0.38455
6.1 2.00000 -1.22094 1 2 s 0.27129 3 2 s -0.38366 4 2 s -0.44702 6 2 s 0.63218
7.1 2.00000 -0.93447 1 2 s -0.38991 1 1 pz -0.29509 3 2 s 0.55142 4 1 pz 0.40876
6 2 s 0.27265 9 1 s 0.30216
8.1 2.00000 -0.75955 1 1 pz 0.25404 1 1 py 0.44001 3 1 pz -0.35926 7 1 s -0.55355
7 3 s 0.27283 9 1 s -0.39142
9.1 2.00000 -0.61401 1 1 pz 0.30532 1 1 py 0.28405 3 1 pz 0.56379 4 1 py -0.35260
6 1 pz 0.28037 7 1 s -0.38787 9 1 s 0.54853 9 3 s -0.34267
10.1 2.00000 -0.58477 1 2 s 0.35454 3 2 s 0.25069 4 2 s -0.50404 4 1 py 0.41968
6 2 s -0.35641 6 1 pz 0.34267 7 1 s 0.33029
11.1 2.00000 -0.44877 1 1 pz 0.37094 4 1 pz -0.49994 6 1 pz -0.64200 9 1 s 0.25367
1.2 1.80071 -0.56812 1 1 px 0.44128 3 1 px 0.31203 4 1 px 0.47966 6 1 px 0.33917
2.2 1.50700 -0.38066 1 1 px 0.29994 3 1 px -0.42417 4 1 px -0.39860 6 1 px 0.56370
3.2 0.51331 0.02919 1 1 px -0.46235 3 1 px 0.65386 4 1 px -0.29822 6 1 px 0.42174
4.2 0.12639 0.30851 1 1 px -0.69098 3 1 px -0.48859 4 1 px 0.76772 6 1 px 0.54286
5.2 0.01223 0.43122 1 1 px -0.62365 3 1 px -0.44099 4 1 px -0.45561 4 3 px 0.40134
4 4 px 0.34282 6 1 px -0.32216 6 3 px 0.28379
6.2 0.01003 0.68719 1 4 px -0.25493 1 3 d1+ -0.26983 3 3 px 0.29506 3 4 px 0.36053
4 1 px 0.65887 4 3 px -0.45976 4 4 px -0.35472 6 1 px -0.93178
6 3 px 0.65020 6 4 px 0.50165
1.3 2.00000 -15.59269 4 1 s 0.99872
2.3 2.00000 -11.32436 1 1 s 1.00072
3.3 2.00000 -1.22094 1 2 s 0.46989 3 1 py -0.26033 4 2 s 0.77426
4.3 2.00000 -0.93447 1 2 s -0.67534 3 1 py -0.30444 4 2 s 0.33393 6 1 py 0.38637
7 1 s 0.37007
5.3 2.00000 -0.75064 1 1 py 0.29539 1 1 pz -0.51164 3 1 py -0.41775 4 1 py 0.29155
4 1 pz 0.50497 6 1 py -0.41231
6.3 2.00000 -0.61401 1 1 py 0.63332 1 1 pz 0.28405 4 1 pz -0.35260 6 1 py -0.29542
7 1 s 0.67181 7 3 s -0.41968
7.3 2.00000 -0.44877 3 1 py -0.31465 4 2 s -0.27640 4 1 py 0.77193 6 1 py 0.25735
7 1 s -0.31069
1.4 1.50700 -0.38066 1 1 px 0.51950 4 1 px 0.69039
2.4 0.51331 0.02919 1 1 px 0.80081 4 1 px -0.51652
3.4 0.01003 0.68719 1 3 px 0.36137 1 4 px 0.44155 3 3 d2- 0.28975 4 1 px 1.14119
4 3 px -0.79633 4 4 px -0.61439
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
220000 200 0.93774493 -0.16811936 0.00000000 0.00000000
220000 ab0 0.04251674 0.45009332 0.22911967 0.39259784
220000 ba0 -0.04251674 -0.45009332 -0.22911967 -0.39259784
2ab000 200 -0.04251674 -0.45009329 0.22911970 0.39259785
2ba000 200 0.04251674 0.45009329 -0.22911970 -0.39259785
202000 200 -0.12490961 -0.13561092 0.39496832 -0.11418941
b2a000 200 0.00000000 -0.00000001 -0.32954491 0.25474552
a2b000 200 -0.00000000 0.00000001 0.32954491 -0.25474552
2b0a00 200 0.00000000 0.00000000 0.23254803 -0.11317348
2a0b00 200 -0.00000000 -0.00000000 -0.23254803 0.11317348
222000 000 -0.03396370 -0.02528760 -0.15094659 0.12772188
2ab000 ba0 -0.00670164 -0.01407112 -0.13646898 0.09498176
2ba000 ab0 -0.00670164 -0.01407112 -0.13646898 0.09498176
2aa000 bb0 0.08424427 0.09625222 0.13646897 -0.09498176
2bb000 aa0 0.08424427 0.09625222 0.13646897 -0.09498176
220000 020 -0.12490961 -0.13561094 -0.12203037 -0.07577410
200000 220 -0.03396370 -0.02528761 -0.12199136 0.06224164
020000 220 -0.03752477 0.02749227 0.10037248 -0.05640706
022000 200 -0.03752477 0.02749226 -0.10037247 0.05640705
200200 200 -0.04103355 0.04276775 -0.09374772 0.02781149
220200 000 -0.04103355 0.04276775 0.09374772 -0.02781149
2a00b0 200 -0.00000000 0.00000000 0.02532033 0.09219134
2b00a0 200 0.00000000 -0.00000000 -0.02532033 -0.09219134
2ab000 ab0 -0.07754264 -0.08218110 0.00000000 -0.00000000
2ba000 ba0 -0.07754264 -0.08218110 0.00000000 -0.00000000
22ba00 000 -0.01073960 0.02451487 0.03327568 0.07903536
22ab00 000 0.01073960 -0.02451487 -0.03327568 -0.07903536
ab0000 220 0.00447544 -0.04836627 -0.05015692 -0.07258889
ba0000 220 -0.00447544 0.04836627 0.05015692 0.07258889
2ba000 020 -0.01177297 -0.03739596 0.01446793 0.07226722
2ab000 020 0.01177297 0.03739596 -0.01446793 -0.07226722
202000 ab0 -0.01177297 -0.03739596 -0.01446793 -0.07226722
202000 ba0 0.01177297 0.03739596 0.01446793 0.07226722
ab2000 200 -0.00447544 0.04836627 0.00928829 -0.06458547
ba2000 200 0.00447544 -0.04836627 -0.00928829 0.06458547
baab00 200 -0.05990684 -0.05086850 0.00844698 0.03528008
abba00 200 -0.05990684 -0.05086850 0.00844698 0.03528008
a20a00 bb0 0.05990684 0.05086850 0.00844697 0.03528008
b20b00 aa0 0.05990684 0.05086850 0.00844697 0.03528008
2b0a00 ab0 0.01073960 -0.02451487 0.05899318 0.03424214
2a0b00 ba0 0.01073960 -0.02451487 0.05899318 0.03424214
aabb00 200 0.01698892 0.02978611 -0.05859712 0.01562891
bbaa00 200 0.01698892 0.02978611 -0.05859712 0.01562891
a20b00 ab0 -0.01698892 -0.02978611 -0.05859712 0.01562891
b20a00 ba0 -0.01698892 -0.02978611 -0.05859712 0.01562891
ba2000 ab0 0.00000000 0.00000000 0.05714389 -0.01987085
ab2000 ba0 0.00000000 0.00000000 0.05714389 -0.01987085
a0b000 220 0.00618053 -0.00060746 -0.05652274 0.03767050
b0a000 220 -0.00618053 0.00060746 0.05652274 -0.03767050
20ab00 ba0 0.00000000 0.00000000 0.05480386 -0.01727492
20ba00 ab0 0.00000000 0.00000000 0.05480386 -0.01727492
2a2b00 000 -0.00718510 0.00427731 0.05298862 -0.03138309
2b2a00 000 0.00718510 -0.00427731 -0.05298862 0.03138309
a2b000 ba0 -0.00447544 0.04836627 -0.05212249 -0.01560622
b2a000 ab0 -0.00447544 0.04836627 -0.05212249 -0.01560622
a20b00 ba0 -0.04291792 -0.02108239 0.05015015 -0.05090898
b20a00 ab0 -0.04291792 -0.02108239 0.05015015 -0.05090898
abab00 200 0.04291792 0.02108239 0.05015014 -0.05090898
baba00 200 0.04291792 0.02108239 0.05015014 -0.05090898
Energy: -278.87487668 -278.57349089 -278.55127308 -278.50632153
CI Coefficients of symmetry 3
=============================
2a0000 2b0 -0.44283862 -0.22911968 0.39259785
2b0000 2a0 0.44283862 0.22911968 -0.39259785
22b000 a00 0.44283862 -0.22911968 0.39259785
22a000 b00 -0.44283862 0.22911968 -0.39259785
b20000 2a0 0.00000000 -0.32954491 -0.25474552
a20000 2b0 -0.00000000 0.32954491 0.25474552
2b0000 a20 -0.00629584 0.27295746 0.12095564
2a0000 b20 0.00629584 -0.27295746 -0.12095564
22b000 0a0 0.00629584 0.25847985 0.08821552
22a000 0b0 -0.00629584 -0.25847985 -0.08821552
220b00 a00 0.00000000 -0.23254804 -0.11317347
220a00 b00 -0.00000000 0.23254804 0.11317347
b20000 a20 -0.10296984 0.00928829 0.06458548
a20000 b20 0.10296984 -0.00928829 -0.06458548
a22000 b00 -0.10296984 0.05015692 -0.07258889
b22000 a00 0.10296984 -0.05015692 0.07258889
bab000 2a0 0.10296984 0.05212249 -0.01560621
aba000 2b0 0.10296984 0.05212249 -0.01560621
abb000 2a0 -0.10296984 -0.00732272 -0.00760280
baa000 2b0 -0.10296984 -0.00732272 -0.00760280
20b000 2a0 -0.00629585 -0.01445811 -0.10174799
20a000 2b0 0.00629585 0.01445811 0.10174799
02b000 2a0 0.00000000 -0.10037248 -0.05640705
02a000 2b0 -0.00000000 0.10037248 0.05640705
220b00 0a0 -0.09710103 -0.04556457 -0.03547658
220a00 0b0 0.09710103 0.04556457 0.03547658
2aba00 b00 0.09710103 -0.05899318 0.03424214
2bab00 a00 0.09710103 -0.05899318 0.03424214
200b00 2a0 0.09710103 0.03327568 -0.07903536
200a00 2b0 -0.09710103 -0.03327568 0.07903536
2aab00 b00 -0.09710103 0.01984707 -0.00931664
2bba00 a00 -0.09710103 0.01984707 -0.00931664
2b0200 a00 0.00000000 -0.09374773 -0.02781149
2a0200 b00 -0.00000000 0.09374773 0.02781149
2200a0 b00 0.00000000 -0.02532033 0.09219134
2200b0 a00 -0.00000000 0.02532033 -0.09219134
20a000 b20 -0.00857551 -0.01446792 0.07226723
20b000 a20 0.00857551 0.01446792 -0.07226723
2b2000 0a0 0.00857551 -0.01446793 0.07226723
2a2000 0b0 -0.00857551 0.01446793 -0.07226723
2a2000 b00 -0.00629584 -0.00001950 0.06900786
2b2000 a00 0.00629584 0.00001950 -0.06900786
bb0a00 2a0 -0.00923336 -0.05859712 -0.01562890
aa0b00 2b0 -0.00923336 -0.05859712 -0.01562890
b2aa00 b00 0.00923336 -0.05859712 -0.01562891
a2bb00 a00 0.00923336 -0.05859712 -0.01562891
aba000 b20 0.00000000 0.05714389 0.01987085
bab000 a20 0.00000000 0.05714389 0.01987085
b22000 0a0 0.00753603 0.05652274 0.03767050
a22000 0b0 -0.00753603 -0.05652274 -0.03767050
2aba00 0b0 0.00000000 0.05480386 0.01727492
2bab00 0a0 0.00000000 0.05480386 0.01727492
200b00 a20 -0.00976216 0.05298862 0.03138309
200a00 b20 0.00976216 -0.05298862 -0.03138309
ab0b00 2a0 -0.00451670 0.05015015 0.05090898
ba0a00 2b0 -0.00451670 0.05015015 0.05090898
b2ba00 a00 0.00451670 0.05015015 0.05090898
a2ab00 b00 0.00451670 0.05015015 0.05090898
02b000 a20 -0.05077118 0.01842154 -0.00676620
02a000 b20 0.05077118 -0.01842154 0.00676620
0b2000 2a0 -0.05077118 -0.01842154 0.00676619
0a2000 2b0 0.05077118 0.01842154 -0.00676619
20a200 b00 0.05016615 -0.02249566 0.01234837
20b200 a00 -0.05016615 0.02249566 -0.01234837
2a0200 0b0 0.05016615 0.02249566 -0.01234837
2b0200 0a0 -0.05016615 -0.02249566 0.01234837
Energy: -278.67324077 -278.55127308 -278.50632153
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 49.07 11.42 37.50 0.01
REAL TIME * 56.67 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 808 conf 1292 CSFs
N elec internal: 255948 conf 986832 CSFs
N-1 el internal: 199242 conf 1193346 CSFs
N-2 el internal: 74022 conf 634974 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 3.95 sec, npass= 1 Memory used: 7.34 MW
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.87487668
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.29D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1193346
Number of internal configurations: 457592
Number of singly external configurations: 68067612
Number of doubly external configurations: 5592321
Total number of contracted configurations: 74117525
Total number of uncontracted configurations: 8759895338
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.12D-01 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -22.34899467
Zeroth-order total energy: -146.04090987
First-order energy: -132.83396680
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 14.99 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4753693 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.07644348 -0.02293305 -278.89780972 -0.02293305 -0.89630347 0.76D-01 0.16D+00 174.19
2 1 1 1.23485824 -0.96482126 -279.83969793 -0.94188821 0.00313203 0.16D-03 0.33D-03 315.92
3 1 1 1.23311684 -0.96572000 -279.84059667 -0.00089874 -0.00109443 0.91D-05 0.25D-05 476.75
4 1 1 1.23324444 -0.96578667 -279.84066335 -0.00006668 0.00006880 0.91D-07 0.23D-06 659.46
5 1 1 1.23323993 -0.96578614 -279.84066282 0.00000053 -0.00002343 0.10D-07 0.29D-08 834.30
6 1 1 1.23324213 -0.96578683 -279.84066351 -0.00000069 0.00000183 0.15D-09 0.34D-09 998.70
Energies without level shift correction:
6 1 1 1.23324213 -0.89581419 -279.77069087
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00749740 0.00332988
Space S -0.20080006 0.07428919
Space P -0.68751673 0.15562305
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 14.1%
S 10.1% 6.0%
P 0.0% 66.1% 0.1%
Initialization: 2.3%
Other: 1.2%
Total CPU: 998.7 seconds
=====================================
gnormi= 1.00332988 gnorms= 0.07428919 gnormp= 0.15562305 gnorm= 1.23324213
ecorri= -0.00749740 ecorrs= -0.20080006 ecorrp= -0.68751673 ecorr= -0.96578683
Reference coefficients greater than 0.0500000
=============================================
222222222000022222200 0.9377450
22222222//00022222\\0 0.1459155
222222222000022222020 -0.1249098
222222220200022222200 -0.1249091
2222222/20/0022222\\0 0.1037618
2222222/\/\0022222200 0.1028250
22222222/\00022222/\0 -0.0708409
222222222000022222/\0 0.0601277
22222222/\00022222200 -0.0601275
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00332988 -0.00749740 0.94961987
Singles 0.07428919 -0.20079987 -0.43296917
Pairs 0.15562305 -0.68751607 -1.48243753
Total 1.23324213 -0.89581334 -0.96578683
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.87487668
Nuclear energy 212.10772655
Kinetic energy 279.10496112
One electron energy -797.12077382
Two electron energy 305.17238376
Virial quotient -1.00263593
Correlation energy -0.96578683
!RSPT2 STATE 1.1 Energy -279.840663508571
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000055
Dipole moment /Debye 0.00000000 0.00000000 0.00000139
!RSPT expec <1.1|H|1.1> -279.670331060820
Correlation energy -0.98098744
!RSPT3 STATE 1.1 Energy -279.855864116318
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 8466.75 8417.66 11.42 37.50 0.01
REAL TIME * 8496.51 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 808 conf 1292 CSFs
N elec internal: 255948 conf 986832 CSFs
N-1 el internal: 199242 conf 1193346 CSFs
N-2 el internal: 74022 conf 634974 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.57349089
1 -278.87487668
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1193346
Number of internal configurations: 457592
Number of singly external configurations: 68067612
Number of doubly external configurations: 5592321
Total number of contracted configurations: 74117525
Total number of uncontracted configurations: 8759895338
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.21D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -22.10934621
Zeroth-order total energy: -145.80126142
First-order energy: -132.77222947
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.38 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4753693 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 2 1.09902096 -0.02970629 -278.60319717 -0.02970629 -0.93172282 0.99D-01 0.16D+00 588.00
2 1 2 1.26284206 -1.01279406 -279.58628495 -0.98308777 0.00173759 0.20D-03 0.45D-03 751.22
3 1 2 1.26243036 -1.01445478 -279.58794566 -0.00166072 -0.00144325 0.16D-04 0.32D-05 909.67
4 1 2 1.26257755 -1.01454126 -279.58803214 -0.00008648 0.00005907 0.14D-06 0.53D-06 1094.29
5 1 2 1.26258341 -1.01454456 -279.58803544 -0.00000330 -0.00003613 0.33D-07 0.66D-08 1268.53
6 1 2 1.26258720 -1.01454577 -279.58803666 -0.00000121 0.00000147 0.53D-09 0.16D-08 1438.51
7 1 2 1.26258791 -1.01454598 -279.58803687 -0.00000021 -0.00000134 0.13D-09 0.39D-10 1623.04
8 1 2 1.26258806 -1.01454603 -279.58803692 -0.00000005 0.00000004 0.41D-11 0.84D-11 1797.18
Energies without level shift correction:
8 1 2 1.26258806 -0.93576961 -279.50926050
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00907554 0.00447316
Space S -0.22969150 0.09819898
Space P -0.69700257 0.15991592
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 31.2%
S 7.7% 4.7%
P 0.0% 54.4% 0.1%
Initialization: 1.0%
Other: 0.9%
Total CPU: 1797.2 seconds
=====================================
gnormi= 1.00447316 gnorms= 0.09819898 gnormp= 0.15991592 gnorm= 1.26258806
ecorri= -0.00907554 ecorrs= -0.22969150 ecorrp= -0.69700257 ecorr= -1.01454603
Reference coefficients greater than 0.0500000
=============================================
222222222000022222/\0 0.6365405
22222222/\00022222200 -0.6365155
222222222000022222200 -0.1681192
22222222//00022222\\0 0.1667269
222222222000022222020 -0.1356177
222222220200022222200 -0.1355896
2222222/20/0022222\\0 0.0881066
2222222/2/00022222\\0 -0.0837724
2222222/\/\0022222200 0.0719534
2222222/\000022222220 -0.0684034
2222222/\200022222200 0.0684015
22222222/\00022222/\0 -0.0681012
2222222/\/\0022222/\0 0.0561866
222222220200022222/\0 -0.0528863
22222222/\00022222020 0.0528856
2222222//\\0022222200 0.0515858
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00447316 -0.00907554 0.99486684
Singles 0.09819898 -0.22969149 -0.49805549
Pairs 0.15991592 -0.69700250 -1.51135739
Total 1.26258806 -0.93576953 -1.01454603
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.57349089
Nuclear energy 212.10772655
Kinetic energy 279.33390817
One electron energy -796.43446939
Two electron energy 304.73870592
Virial quotient -1.00090977
Correlation energy -1.01454603
!RSPT2 STATE 2.1 Energy -279.588036918349
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00004131
Dipole moment /Debye 0.00000000 0.00000000 0.00010498
!RSPT expec <2.1|H|2.1> -279.374477970178
Correlation energy -1.01131672
!RSPT3 STATE 2.1 Energy -279.584807603748
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 17692.48 9225.74 8417.66 11.42 37.50 0.01
REAL TIME * 17747.83 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 808 conf 1292 CSFs
N elec internal: 255948 conf 986832 CSFs
N-1 el internal: 199242 conf 1193346 CSFs
N-2 el internal: 74022 conf 634974 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -278.55127308
2 -278.57349089
1 -278.87487668
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.55D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1193346
Number of internal configurations: 457592
Number of singly external configurations: 68067612
Number of doubly external configurations: 5592321
Total number of contracted configurations: 74117525
Total number of uncontracted configurations: 8759895338
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.34D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -21.62487887
Zeroth-order total energy: -145.31679408
First-order energy: -133.23447900
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.11 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4753693 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 3 1.09682299 -0.02904690 -278.58031998 -0.02904690 -0.90759317 0.97D-01 0.16D+00 817.06
2 1 3 1.26229601 -0.98518471 -279.53645779 -0.95613781 0.00188087 0.69D-03 0.44D-03 993.54
3 1 3 1.26274917 -0.98728624 -279.53855932 -0.00210153 -0.00149692 0.12D-03 0.46D-05 1158.84
4 1 3 1.26364471 -0.98761636 -279.53888944 -0.00033012 0.00004967 0.22D-04 0.65D-06 1342.82
5 1 3 1.26404945 -0.98774399 -279.53901707 -0.00012763 -0.00004881 0.60D-05 0.43D-07 1518.54
6 1 3 1.26424780 -0.98780477 -279.53907785 -0.00006078 -0.00000367 0.15D-05 0.11D-07 1689.13
7 1 3 1.26435246 -0.98783648 -279.53910957 -0.00003171 -0.00000450 0.41D-06 0.25D-08 1873.05
8 1 3 1.26440466 -0.98785223 -279.53912531 -0.00001574 -0.00000145 0.11D-06 0.66D-09 2048.14
9 1 3 1.26443183 -0.98786040 -279.53913348 -0.00000817 -0.00000087 0.28D-07 0.17D-09 2218.26
10 1 3 1.26444560 -0.98786454 -279.53913762 -0.00000414 -0.00000040 0.75D-08 0.46D-10 2402.80
11 1 3 1.26445271 -0.98786667 -279.53913976 -0.00000214 -0.00000021 0.20D-08 0.12D-10 2558.24
12 1 3 1.26445635 -0.98786776 -279.53914085 -0.00000109 -0.00000011 0.53D-09 0.32D-11 2718.62
13 1 3 1.26445822 -0.98786833 -279.53914141 -0.00000056 -0.00000005 0.14D-09 0.86D-12 2888.26
14 1 3 1.26445918 -0.98786861 -279.53914170 -0.00000029 -0.00000003 0.37D-10 0.23D-12 3065.27
Energies without level shift correction:
14 1 3 1.26445918 -0.90853086 -279.45980394
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00694805 0.00343885
Space S -0.20442384 0.10022359
Space P -0.69715897 0.16079673
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 25.7%
S 8.2% 5.1%
P 0.0% 59.3% 0.1%
Initialization: 0.6%
Other: 0.9%
Total CPU: 3065.3 seconds
=====================================
gnormi= 1.00343885 gnorms= 0.10022359 gnormp= 0.16079673 gnorm= 1.26445918
ecorri= -0.00694805 ecorrs= -0.20442384 ecorrp= -0.69715897 ecorr= -0.98786861
Reference coefficients greater than 0.0500000
=============================================
2222222/2\00022222200 0.4660440
222222220200022222200 0.3949664
22222222/0\0022222200 -0.3288712
22222222/\00022222200 0.3240294
222222222000022222/\0 0.3240292
22222222//00022222\\0 0.2363672
222222222200022222000 -0.1509478
22222222/\00022222/\0 0.1364696
222222222000022222020 -0.1220311
222222220000022222220 -0.1219922
2222222/20\0022222/\0 -0.1087468
2222222//\\0022222200 -0.1014918
222222202000022222220 0.1003738
222222202200022222200 -0.1003705
22222222/0\0022222/\0 -0.0981402
2222222/2\00022222/\0 0.0969228
222222222020022222000 0.0937485
222222220020022222200 -0.0937462
222222220//0022222\\0 -0.0853771
2222222//200022222\\0 -0.0800321
2222222/0\00022222220 -0.0799359
22222222/2\0022222000 0.0749378
2222222/\000022222220 -0.0709345
2222222/\200022222/\0 -0.0680808
222222220/00\22222200 -0.0663385
222222220/\0022222200 0.0644378
222222220/\0022222/\0 -0.0603150
222222202//0022222\\0 0.0580502
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
22222222\000022222200 7.2 0.0823813
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00343885 -0.00694805 0.97275899
Singles 0.10022359 -0.20442381 -0.44455040
Pairs 0.16079673 -0.69715896 -1.51607720
Total 1.26445918 -0.90853082 -0.98786861
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.55127308
Nuclear energy 212.10772655
Kinetic energy 279.75450339
One electron energy -796.56667363
Two electron energy 304.91980538
Virial quotient -0.99923018
Correlation energy -0.98786861
!RSPT2 STATE 3.1 Energy -279.539141695827
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.44065717
Dipole moment /Debye 0.00000000 0.00000000 -1.11996545
!RSPT expec <3.1|H|3.1> -279.326922096821
Correlation energy -0.98077652
!RSPT3 STATE 3.1 Energy -279.532049599775
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 28193.54 10501.06 9225.74 8417.66 11.42 37.50 0.01
REAL TIME * 28287.90 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 4
Number of reference states: 1 Roots: 4
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 808 conf 1292 CSFs
N elec internal: 255948 conf 986832 CSFs
N-1 el internal: 199242 conf 1193346 CSFs
N-2 el internal: 74022 conf 634974 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
4 -278.50632153
2 -278.57349089
3 -278.55127308
1 -278.87487668
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.69D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1193346
Number of internal configurations: 457592
Number of singly external configurations: 68067612
Number of doubly external configurations: 5592321
Total number of contracted configurations: 74117525
Total number of uncontracted configurations: 8759895338
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.27D-01 FXMAX= 0.96D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -22.01381918
Zeroth-order total energy: -145.70573439
First-order energy: -132.80058715
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.32 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4753693 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 4 1.13123015 -0.03936905 -278.54569058 -0.03936905 -0.95723844 0.13D+00 0.16D+00 963.97
2 1 4 1.29677945 -1.04967339 -279.55599493 -1.01030435 0.00120249 0.39D-03 0.38D-03 1119.39
3 1 4 1.29687583 -1.05150106 -279.55782259 -0.00182767 -0.00143917 0.15D-04 0.30D-05 1288.94
4 1 4 1.29705210 -1.05159027 -279.55791180 -0.00008921 0.00004363 0.18D-06 0.39D-06 1466.19
5 1 4 1.29706196 -1.05159446 -279.55791600 -0.00000420 -0.00003049 0.26D-07 0.57D-08 1647.13
6 1 4 1.29706628 -1.05159582 -279.55791735 -0.00000136 0.00000092 0.54D-09 0.12D-08 1829.05
7 1 4 1.29706708 -1.05159606 -279.55791759 -0.00000024 -0.00000105 0.11D-09 0.32D-10 2013.59
8 1 4 1.29706727 -1.05159612 -279.55791765 -0.00000006 0.00000002 0.39D-11 0.70D-11 2195.71
Energies without level shift correction:
8 1 4 1.29706727 -0.96247594 -279.46879747
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00882847 0.00441122
Space S -0.25468457 0.13107244
Space P -0.69896290 0.16158360
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 42.6%
S 6.3% 3.8%
P 0.0% 45.6% 0.1%
Initialization: 0.8%
Other: 0.7%
Total CPU: 2195.7 seconds
=====================================
gnormi= 1.00441122 gnorms= 0.13107244 gnormp= 0.16158360 gnorm= 1.29706727
ecorri= -0.00882847 ecorrs= -0.25468457 ecorrp= -0.69896290 ecorr= -1.05159612
Reference coefficients greater than 0.0500000
=============================================
22222222/\00022222200 0.5552173
222222222000022222/\0 0.5552171
2222222/2\00022222200 -0.3602641
22222222//00022222\\0 -0.1645118
22222222/0\0022222200 0.1600514
22222222/00\022222200 0.1303788
222222222200022222000 0.1277235
222222220200022222200 -0.1141894
222222222/\0022222000 -0.1117729
2222222/\000022222220 -0.1026556
22222222/\00022222020 -0.1022014
222222220200022222/\0 -0.1022007
22222222/\00022222/\0 -0.0949831
2222222/\200022222200 -0.0913382
2222222/\/\0022222200 -0.0861886
222222222000022222020 -0.0757741
2222222/20\0022222/\0 0.0665386
222222220000022222220 0.0622444
2222222/20/0022222\\0 0.0611074
22222222/0\0022222/\0 -0.0591674
222222202000022222220 -0.0564079
222222202200022222200 0.0564053
2222222/0\00022222220 0.0532753
222222220/\0022222200 -0.0501715
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00441122 -0.00882847 1.03230416
Singles 0.13107244 -0.25468455 -0.55653400
Pairs 0.16158360 -0.69896284 -1.52736627
Total 1.29706727 -0.96247586 -1.05159612
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.50632153
Nuclear energy 212.10772655
Kinetic energy 279.42210530
One electron energy -796.31448034
Two electron energy 304.64883613
Virial quotient -1.00048605
Correlation energy -1.05159612
!RSPT2 STATE 4.1 Energy -279.557917652850
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 0.12886282
Dipole moment /Debye 0.00000000 0.00000000 0.32751517
!RSPT expec <4.1|H|4.1> -279.299639813623
Correlation energy -1.02898717
!RSPT3 STATE 4.1 Energy -279.535308706720
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 37796.41 9602.87 10501.06 9225.74 8417.66 11.42 37.50 0.01
REAL TIME * 37916.67 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 746 conf 1228 CSFs
N elec internal: 248928 conf 971712 CSFs
N-1 el internal: 189414 conf 1157562 CSFs
N-2 el internal: 69186 conf 628878 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.67324077
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1157562
Number of internal configurations: 449314
Number of singly external configurations: 66132972
Number of doubly external configurations: 5592321
Total number of contracted configurations: 72174607
Total number of uncontracted configurations: 8672733658
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.62D-02 FXMAX= 0.66D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -21.77391928
Zeroth-order total energy: -145.46583448
First-order energy: -133.20740629
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.54 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4636059 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.08105360 -0.02431608 -278.69755685 -0.02431608 -0.89734746 0.81D-01 0.16D+00 181.08
2 1 1 1.24381313 -0.96923503 -279.64247581 -0.94491895 0.00293014 0.19D-03 0.38D-03 331.74
3 1 1 1.24237200 -0.97032054 -279.64356131 -0.00108550 -0.00115689 0.13D-04 0.34D-05 495.46
4 1 1 1.24253235 -0.97040363 -279.64364440 -0.00008309 0.00007386 0.15D-06 0.41D-06 672.64
5 1 1 1.24252638 -0.97040305 -279.64364382 0.00000057 -0.00002887 0.25D-07 0.61D-08 854.26
6 1 1 1.24252989 -0.97040416 -279.64364493 -0.00000111 0.00000216 0.45D-09 0.12D-08 1036.39
7 1 1 1.24253006 -0.97040421 -279.64364498 -0.00000005 -0.00000103 0.10D-09 0.28D-10 1217.28
Energies without level shift correction:
7 1 1 1.24253006 -0.89764520 -279.57088597
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00745320 0.00367775
Space S -0.19505324 0.07896091
Space P -0.69513875 0.15989140
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 12.6%
S 9.7% 5.8%
P 0.1% 69.2% 0.1%
Initialization: 1.5%
Other: 1.2%
Total CPU: 1217.3 seconds
=====================================
gnormi= 1.00367775 gnorms= 0.07896091 gnormp= 0.15989140 gnorm= 1.24253006
ecorri= -0.00745320 ecorrs= -0.19505324 ecorrp= -0.69513875 ecorr= -0.97040421
Reference coefficients greater than 0.0500000
=============================================
222222222/00022222\00 0.6262685
22222222/0000222222\0 0.6262683
2222222/\/000222222\0 -0.2059395
22222222//\0022222\00 0.1681838
2222222/2000022222\20 -0.1456213
2222222/2200022222\00 0.1456213
2222222220/00222220\0 -0.1373217
2222222200/00222222\0 0.1373215
22222222/\/0022222\00 -0.0971011
222222202/00022222\20 -0.0718014
22222220/2000222222\0 -0.0718012
222222220/20022222\00 -0.0709458
22222222/0200222220\0 -0.0709457
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00367775 -0.00745320 0.95428968
Singles 0.07896091 -0.19505327 -0.42172677
Pairs 0.15989140 -0.69513882 -1.50296712
Total 1.24253006 -0.89764529 -0.97040421
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.67324077
Nuclear energy 212.10772655
Kinetic energy 279.59370665
One electron energy -796.80623435
Two electron energy 305.05486281
Virial quotient -1.00017861
Correlation energy -0.97040421
!RSPT2 STATE 1.3 Energy -279.643644984063
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000009
Dipole moment /Debye 0.00000000 0.00000000 0.00000022
!RSPT expec <1.3|H|1.3> -279.456226374119
Correlation energy -0.97288329
!RSPT3 STATE 1.3 Energy -279.646124061451
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 46202.22 8405.80 9602.87 10501.06 9225.74 8417.66 11.42 37.50 0.01
REAL TIME * 46345.17 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 746 conf 1228 CSFs
N elec internal: 248928 conf 971712 CSFs
N-1 el internal: 189414 conf 1157562 CSFs
N-2 el internal: 69186 conf 628878 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.55127308
1 -278.67324077
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.39D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1157562
Number of internal configurations: 449314
Number of singly external configurations: 66132972
Number of doubly external configurations: 5592321
Total number of contracted configurations: 72174607
Total number of uncontracted configurations: 8672733658
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.34D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -21.62487437
Zeroth-order total energy: -145.31678958
First-order energy: -133.23448351
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.11 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4636059 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 2 1.09675887 -0.02902766 -278.58030075 -0.02902766 -0.90756967 0.97D-01 0.16D+00 488.77
2 1 2 1.26224741 -0.98510881 -279.53638189 -0.95608114 0.00191248 0.67D-03 0.44D-03 640.99
3 1 2 1.26272876 -0.98720543 -279.53847851 -0.00209662 -0.00148309 0.12D-03 0.47D-05 800.89
4 1 2 1.26366099 -0.98754719 -279.53882028 -0.00034176 0.00005151 0.23D-04 0.70D-06 968.02
5 1 2 1.26408803 -0.98768180 -279.53895489 -0.00013461 -0.00004915 0.64D-05 0.46D-07 1145.95
6 1 2 1.26430020 -0.98774681 -279.53901990 -0.00006501 -0.00000386 0.16D-05 0.13D-07 1327.49
7 1 2 1.26441236 -0.98778081 -279.53905389 -0.00003399 -0.00000469 0.44D-06 0.28D-08 1509.48
8 1 2 1.26446882 -0.98779783 -279.53907092 -0.00001703 -0.00000155 0.12D-06 0.78D-09 1692.74
9 1 2 1.26449828 -0.98780670 -279.53907978 -0.00000886 -0.00000093 0.31D-07 0.20D-09 1875.99
10 1 2 1.26451332 -0.98781121 -279.53908430 -0.00000452 -0.00000043 0.85D-08 0.56D-10 2059.34
11 1 2 1.26452112 -0.98781356 -279.53908664 -0.00000234 -0.00000023 0.23D-08 0.15D-10 2237.93
12 1 2 1.26452514 -0.98781476 -279.53908785 -0.00000121 -0.00000012 0.63D-09 0.41D-11 2417.98
13 1 2 1.26452722 -0.98781539 -279.53908847 -0.00000062 -0.00000006 0.17D-09 0.11D-11 2594.24
14 1 2 1.26452830 -0.98781571 -279.53908879 -0.00000032 -0.00000003 0.47D-10 0.31D-12 2771.99
Energies without level shift correction:
14 1 2 1.26452830 -0.90845722 -279.45973030
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00694356 0.00343151
Space S -0.20433248 0.10027989
Space P -0.69718119 0.16081690
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 16.6%
S 8.9% 5.5%
P 0.0% 67.2% 0.1%
Initialization: 0.7%
Other: 1.0%
Total CPU: 2772.0 seconds
=====================================
gnormi= 1.00343151 gnorms= 0.10027989 gnormp= 0.16081690 gnorm= 1.26452830
ecorri= -0.00694356 ecorrs= -0.20433248 ecorrp= -0.69718119 ecorr= -0.98781571
Reference coefficients greater than 0.0500000
=============================================
2222222/20000222222\0 0.4660457
22222222/000022222\20 -0.3860197
222222222/000222220\0 -0.3655452
2222222220/0022222\00 0.3288720
22222222/0000222222\0 -0.3240261
222222222/00022222\00 0.3240259
222222202/000222222\0 0.1419479
22222222/020022222\00 0.1325791
2222222/\/00022222\20 0.1033516
2222222//0\00222222\0 -0.1014930
22222222/\/0022222\00 -0.0981396
2222222/2/\0022222\00 0.0868622
22222222//\00222220\0 -0.0853788
2222222/22000222220\0 -0.0799350
2222222//\000222222\0 -0.0775956
2222222200/0022222\20 -0.0749370
2222222/2200022222\00 0.0709331
2222222/2\/0022222\00 0.0670442
2222222220/00222220\0 0.0644377
22222222/\/00222220\0 0.0603142
2222222/\/000222222\0 0.0594451
222222222/0002222200\ 0.0580995
22222220//\00222222\0 0.0580512
2222222/\/20022222\00 -0.0560183
22222222/000022222\/\ 0.0525190
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
222222222000022222\00 7.2 -0.0827222
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00343151 -0.00694356 0.97271545
Singles 0.10027989 -0.20433244 -0.44436393
Pairs 0.16081690 -0.69718119 -1.51616722
Total 1.26452830 -0.90845719 -0.98781571
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.55127308
Nuclear energy 212.10772655
Kinetic energy 279.75404803
One electron energy -796.56498021
Two electron energy 304.91816486
Virial quotient -0.99923161
Correlation energy -0.98781571
!RSPT2 STATE 2.3 Energy -279.539088794046
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.44674381
Dipole moment /Debye 0.00000000 0.00000000 1.13543512
!RSPT expec <2.3|H|2.3> -279.326915548851
Correlation energy -0.98082185
!RSPT3 STATE 2.3 Energy -279.532094931165
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 56128.23 9926.01 8405.80 9602.87 10501.06 9225.74 8417.66 11.42 37.50 0.01
REAL TIME * 56309.31 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 746 conf 1228 CSFs
N elec internal: 248928 conf 971712 CSFs
N-1 el internal: 189414 conf 1157562 CSFs
N-2 el internal: 69186 conf 628878 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -278.50632153
2 -278.55127308
1 -278.67324077
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.66D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1157562
Number of internal configurations: 449314
Number of singly external configurations: 66132972
Number of doubly external configurations: 5592321
Total number of contracted configurations: 72174607
Total number of uncontracted configurations: 8672733658
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.27D-01 FXMAX= 0.96D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -22.01381689
Zeroth-order total energy: -145.70573210
First-order energy: -132.80058943
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.44 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4636059 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 3 1.13122860 -0.03936858 -278.54569011 -0.03936858 -0.95725128 0.13D+00 0.16D+00 572.25
2 1 3 1.29668321 -1.04963674 -279.55595827 -1.01026816 0.00121088 0.30D-03 0.38D-03 750.57
3 1 3 1.29659132 -1.05128090 -279.55760243 -0.00164416 -0.00132345 0.14D-04 0.28D-05 929.52
4 1 3 1.29675802 -1.05136539 -279.55768693 -0.00008450 0.00004365 0.16D-06 0.38D-06 1108.84
5 1 3 1.29676570 -1.05136888 -279.55769041 -0.00000349 -0.00002879 0.25D-07 0.52D-08 1288.80
6 1 3 1.29676997 -1.05137022 -279.55769175 -0.00000134 0.00000086 0.49D-09 0.11D-08 1467.49
7 1 3 1.29677071 -1.05137044 -279.55769198 -0.00000022 -0.00000100 0.10D-09 0.29D-10 1647.89
8 1 3 1.29677090 -1.05137050 -279.55769204 -0.00000006 0.00000001 0.35D-11 0.66D-11 1830.19
Energies without level shift correction:
8 1 3 1.29677090 -0.96233923 -279.46866076
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00882386 0.00440210
Space S -0.25456020 0.13079533
Space P -0.69895517 0.16157348
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 29.7%
S 7.4% 4.5%
P 0.0% 56.3% 0.1%
Initialization: 1.1%
Other: 0.9%
Total CPU: 1830.2 seconds
=====================================
gnormi= 1.00440210 gnorms= 0.13079533 gnormp= 0.16157348 gnorm= 1.29677090
ecorri= -0.00882386 ecorrs= -0.25456020 ecorrp= -0.69895517 ecorr= -1.05137050
Reference coefficients greater than 0.0500000
=============================================
22222222/0000222222\0 0.5552173
222222222/00022222\00 -0.5552170
2222222/20000222222\0 0.3602661
22222222/000022222\20 -0.1710562
2222222220/0022222\00 0.1600510
222222220/000222222\0 0.1438939
22222222200/022222\00 0.1303773
222222222/000222220\0 -0.1247553
2222222200/00222222\0 0.1117734
2222222/2200022222\00 -0.1026564
222222220/00022222\20 0.1022010
22222222/2000222220\0 -0.1022008
22222222/200022222\00 0.0975918
2222222/2000022222\20 -0.0913355
2222222/2/\0022222\00 0.0881769
2222222/\0/00222222\0 -0.0861896
222222202/000222222\0 0.0797714
22222222/\/0022222\00 0.0591673
22222222/0/\022222\00 0.0578193
2222222/22000222220\0 -0.0532741
2222222220/00222220\0 0.0501729
RESULTS FOR STATE 3.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00440210 -0.00882386 1.03209001
Singles 0.13079533 -0.25456018 -0.55622190
Pairs 0.16157348 -0.69895511 -1.52723861
Total 1.29677090 -0.96233916 -1.05137050
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.50632153
Nuclear energy 212.10772655
Kinetic energy 279.42233553
One electron energy -796.31544634
Two electron energy 304.65002775
Virial quotient -1.00048442
Correlation energy -1.05137050
!RSPT2 STATE 3.3 Energy -279.557692035282
Properties without orbital relaxation:
!RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 -0.13068082
Dipole moment /Debye 0.00000000 0.00000000 -0.33213575
!RSPT expec <3.3|H|3.3> -279.299934533938
Correlation energy -1.02913425
!RSPT3 STATE 3.3 Energy -279.535455779847
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 65219.93 9091.70 9926.01 8405.80 9602.87 10501.06 9225.74 8417.66 11.42 37.50 0.01
REAL TIME * 65425.25 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 808 conf 1292 CSFs
N elec internal: 255948 conf 986832 CSFs
N-1 el internal: 199242 conf 1193346 CSFs
N-2 el internal: 74022 conf 634974 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.87487668
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.29D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1193346
Number of internal configurations: 457592
Number of singly external configurations: 68067612
Number of doubly external configurations: 5592321
Total number of contracted configurations: 74117525
Total number of uncontracted configurations: 8759895338
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.12D-01 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -14.96537886
Zeroth-order total energy: -138.65729407
First-order energy: -140.21758261
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.74 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4753693 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.07272108 -0.02181632 -278.89669300 -0.02181632 -0.89131395 0.73D-01 0.16D+00 177.44
2 1 1 1.23047898 -0.95857488 -279.83345155 -0.93675855 0.00305041 0.15D-03 0.31D-03 361.42
3 1 1 1.22874946 -0.95942595 -279.83430263 -0.00085108 -0.00105098 0.82D-05 0.23D-05 545.77
4 1 1 1.22887419 -0.95948999 -279.83436667 -0.00006404 0.00006542 0.81D-07 0.21D-06 728.80
5 1 1 1.22886883 -0.95948912 -279.83436580 0.00000087 -0.00002180 0.85D-08 0.25D-08 912.69
6 1 1 1.22887096 -0.95948979 -279.83436647 -0.00000067 0.00000168 0.12D-09 0.27D-09 1093.11
Energies without level shift correction:
6 1 1 1.22887096 -0.89082851 -279.76570518
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00733263 0.00315347
Space S -0.19697340 0.07070699
Space P -0.68652247 0.15501050
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 13.5%
S 9.3% 5.5%
P 0.0% 68.6% 0.1%
Initialization: 1.8%
Other: 1.1%
Total CPU: 1093.1 seconds
=====================================
gnormi= 1.00315347 gnorms= 0.07070699 gnormp= 0.15501050 gnorm= 1.22887096
ecorri= -0.00733263 ecorrs= -0.19697340 ecorrp= -0.68652247 ecorr= -0.95948979
Reference coefficients greater than 0.0500000
=============================================
222222222000022222200 0.9377450
22222222//00022222\\0 0.1459155
222222222000022222020 -0.1249098
222222220200022222200 -0.1249091
2222222/20/0022222\\0 0.1037618
2222222/\/\0022222200 0.1028250
22222222/\00022222/\0 -0.0708409
222222222000022222/\0 0.0601277
22222222/\00022222200 -0.0601275
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00315347 -0.00733263 0.94369337
Singles 0.07070699 -0.19697323 -0.42431037
Pairs 0.15501050 -0.68652188 -1.47887280
Total 1.22887096 -0.89082774 -0.95948979
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.87487668
Nuclear energy 212.10772655
Kinetic energy 279.10883176
One electron energy -797.14801578
Two electron energy 305.20592275
Virial quotient -1.00259947
Correlation energy -0.95948979
!RSPT2 STATE 1.1 Energy -279.834366471412
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000055
Dipole moment /Debye 0.00000000 0.00000000 0.00000141
!RSPT expec <1.1|H|1.1> -279.673357315116
Correlation energy -0.98122928
!RSPT3 STATE 1.1 Energy -279.856105955509
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 73678.62 8458.68 9091.70 9926.01 8405.80 9602.87 10501.06 9225.74 8417.66 11.42 37.50
REAL TIME * 73904.67 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 808 conf 1292 CSFs
N elec internal: 255948 conf 986832 CSFs
N-1 el internal: 199242 conf 1193346 CSFs
N-2 el internal: 74022 conf 634974 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.57349089
1 -278.87487668
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1193346
Number of internal configurations: 457592
Number of singly external configurations: 68067612
Number of doubly external configurations: 5592321
Total number of contracted configurations: 74117525
Total number of uncontracted configurations: 8759895338
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.21D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -15.04332692
Zeroth-order total energy: -138.73524212
First-order energy: -139.83824876
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 14.92 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4753693 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 2 1.08211383 -0.02463415 -278.59812504 -0.02463415 -0.91235771 0.82D-01 0.16D+00 577.47
2 1 2 1.24259978 -0.98715342 -279.56064430 -0.96251927 0.00176890 0.16D-03 0.37D-03 719.35
3 1 2 1.24211452 -0.98858623 -279.56207712 -0.00143281 -0.00125245 0.11D-04 0.25D-05 860.39
4 1 2 1.24225080 -0.98866061 -279.56215150 -0.00007438 0.00005173 0.89D-07 0.31D-06 1001.09
5 1 2 1.24225024 -0.98866147 -279.56215236 -0.00000086 -0.00002801 0.15D-07 0.30D-08 1141.37
6 1 2 1.24225331 -0.98866244 -279.56215332 -0.00000096 0.00000114 0.17D-09 0.56D-09 1281.64
Energies without level shift correction:
6 1 2 1.24225331 -0.91598644 -279.48947733
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00842640 0.00374444
Space S -0.21473029 0.08121677
Space P -0.69282975 0.15729210
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 42.9%
S 7.7% 4.5%
P 0.0% 42.4% 0.1%
Initialization: 1.4%
Other: 1.0%
Total CPU: 1281.6 seconds
=====================================
gnormi= 1.00374444 gnorms= 0.08121677 gnormp= 0.15729210 gnorm= 1.24225331
ecorri= -0.00842640 ecorrs= -0.21473029 ecorrp= -0.69282975 ecorr= -0.98866244
Reference coefficients greater than 0.0500000
=============================================
222222222000022222/\0 0.6365405
22222222/\00022222200 -0.6365155
222222222000022222200 -0.1681192
22222222//00022222\\0 0.1667269
222222222000022222020 -0.1356177
222222220200022222200 -0.1355896
2222222/20/0022222\\0 0.0881066
2222222/2/00022222\\0 -0.0837724
2222222/\/\0022222200 0.0719534
2222222/\000022222220 -0.0684034
2222222/\200022222200 0.0684015
22222222/\00022222/\0 -0.0681012
2222222/\/\0022222/\0 0.0561866
222222220200022222/\0 -0.0528863
22222222/\00022222020 0.0528856
2222222//\\0022222200 0.0515858
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00374444 -0.00842640 0.97047134
Singles 0.08121677 -0.21473009 -0.46353454
Pairs 0.15729210 -0.69282887 -1.49559924
Total 1.24225331 -0.91598536 -0.98866244
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.57349089
Nuclear energy 212.10772655
Kinetic energy 279.33378524
One electron energy -796.45969287
Two electron energy 304.78981299
Virial quotient -1.00081755
Correlation energy -0.98866244
!RSPT2 STATE 2.1 Energy -279.562153322787
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00004113
Dipole moment /Debye 0.00000000 0.00000000 0.00010454
!RSPT expec <2.1|H|2.1> -279.385078345585
Correlation energy -1.00819679
!RSPT3 STATE 2.1 Energy -279.581687679589
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI
CPU TIMES * 82250.31 8571.69 8458.68 9091.70 9926.01 8405.80 9602.87 10501.06 9225.74 8417.66 11.42
REAL TIME * 82495.03 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 808 conf 1292 CSFs
N elec internal: 255948 conf 986832 CSFs
N-1 el internal: 199242 conf 1193346 CSFs
N-2 el internal: 74022 conf 634974 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -278.55127308
2 -278.57349089
1 -278.87487668
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.55D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1193346
Number of internal configurations: 457592
Number of singly external configurations: 68067612
Number of doubly external configurations: 5592321
Total number of contracted configurations: 74117525
Total number of uncontracted configurations: 8759895338
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.34D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -14.65734940
Zeroth-order total energy: -138.34926461
First-order energy: -140.20200847
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 14.92 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4753693 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 3 1.07317501 -0.02195250 -278.57322559 -0.02195250 -0.88651204 0.73D-01 0.16D+00 802.93
2 1 3 1.23384312 -0.95571268 -279.50698576 -0.93376018 0.00180202 0.23D-03 0.35D-03 944.37
3 1 3 1.23254267 -0.95691197 -279.50818506 -0.00119929 -0.00117493 0.11D-04 0.30D-05 1084.74
4 1 3 1.23274052 -0.95700321 -279.50827629 -0.00009123 0.00005739 0.12D-06 0.29D-06 1225.55
5 1 3 1.23273339 -0.95700205 -279.50827513 0.00000116 -0.00002583 0.14D-07 0.39D-08 1365.94
6 1 3 1.23273693 -0.95700315 -279.50827623 -0.00000110 0.00000146 0.24D-09 0.55D-09 1505.23
7 1 3 1.23273694 -0.95700315 -279.50827624 -0.00000000 -0.00000081 0.36D-10 0.11D-10 1645.28
Energies without level shift correction:
7 1 3 1.23273694 -0.88718207 -279.43845515
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00644179 0.00285419
Space S -0.18838757 0.07212804
Space P -0.69235271 0.15775471
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 47.1%
S 7.1% 4.2%
P 0.0% 39.5% 0.1%
Initialization: 1.1%
Other: 0.9%
Total CPU: 1645.3 seconds
=====================================
gnormi= 1.00285419 gnorms= 0.07212804 gnormp= 0.15775471 gnorm= 1.23273694
ecorri= -0.00644179 ecorrs= -0.18838757 ecorrp= -0.69235271 ecorr= -0.95700315
Reference coefficients greater than 0.0500000
=============================================
2222222/2\00022222200 0.4660440
222222220200022222200 0.3949664
22222222/0\0022222200 -0.3288712
22222222/\00022222200 0.3240294
222222222000022222/\0 0.3240292
22222222//00022222\\0 0.2363672
222222222200022222000 -0.1509478
22222222/\00022222/\0 0.1364696
222222222000022222020 -0.1220311
222222220000022222220 -0.1219922
2222222/20\0022222/\0 -0.1087468
2222222//\\0022222200 -0.1014918
222222202000022222220 0.1003738
222222202200022222200 -0.1003705
22222222/0\0022222/\0 -0.0981402
2222222/2\00022222/\0 0.0969228
222222222020022222000 0.0937485
222222220020022222200 -0.0937462
222222220//0022222\\0 -0.0853771
2222222//200022222\\0 -0.0800321
2222222/0\00022222220 -0.0799359
22222222/2\0022222000 0.0749378
2222222/\000022222220 -0.0709345
2222222/\200022222/\0 -0.0680808
222222220/00\22222200 -0.0663385
222222220/\0022222200 0.0644378
222222220/\0022222/\0 -0.0603150
222222202//0022222\\0 0.0580502
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00285419 -0.00644179 0.94310568
Singles 0.07212804 -0.18838759 -0.40642730
Pairs 0.15775471 -0.69235274 -1.49368153
Total 1.23273694 -0.88718212 -0.95700315
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.55127308
Nuclear energy 212.10772655
Kinetic energy 279.77903665
One electron energy -796.65832067
Two electron energy 305.04231788
Virial quotient -0.99903223
Correlation energy -0.95700315
!RSPT2 STATE 3.1 Energy -279.508276236559
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.43186870
Dipole moment /Debye 0.00000000 0.00000000 -1.09762885
!RSPT expec <3.1|H|3.1> -279.345665865654
Correlation energy -0.97927744
!RSPT3 STATE 3.1 Energy -279.530550522001
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 91178.51 8928.20 8571.69 8458.68 9091.70 9926.01 8405.80 9602.87 10501.06 9225.74 8417.66
REAL TIME * 91444.15 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 4
Number of reference states: 1 Roots: 4
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 808 conf 1292 CSFs
N elec internal: 255948 conf 986832 CSFs
N-1 el internal: 199242 conf 1193346 CSFs
N-2 el internal: 74022 conf 634974 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
4 -278.50632153
2 -278.57349089
3 -278.55127308
1 -278.87487668
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.69D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1193346
Number of internal configurations: 457592
Number of singly external configurations: 68067612
Number of doubly external configurations: 5592321
Total number of contracted configurations: 74117525
Total number of uncontracted configurations: 8759895338
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.27D-01 FXMAX= 0.96D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -14.99073338
Zeroth-order total energy: -138.68264859
First-order energy: -139.82367295
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.00 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4753693 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 4 1.09499110 -0.02849733 -278.53481886 -0.02849733 -0.92848184 0.95D-01 0.16D+00 940.84
2 1 4 1.25684045 -1.00880053 -279.51512206 -0.98030320 0.00108724 0.22D-03 0.31D-03 1082.09
3 1 4 1.25650147 -1.01019805 -279.51651958 -0.00139752 -0.00117186 0.90D-05 0.22D-05 1222.74
4 1 4 1.25664631 -1.01026921 -279.51659074 -0.00007116 0.00003777 0.84D-07 0.23D-06 1363.16
5 1 4 1.25664422 -1.01026938 -279.51659092 -0.00000017 -0.00002284 0.11D-07 0.26D-08 1503.61
6 1 4 1.25664708 -1.01027027 -279.51659181 -0.00000089 0.00000077 0.16D-09 0.38D-09 1643.84
Energies without level shift correction:
6 1 4 1.25664708 -0.93327615 -279.43959768
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00815636 0.00363237
Space S -0.23095754 0.09459456
Space P -0.69416225 0.15842016
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 55.6%
S 6.0% 3.5%
P 0.0% 33.0% 0.1%
Initialization: 1.1%
Other: 0.7%
Total CPU: 1643.8 seconds
=====================================
gnormi= 1.00363237 gnorms= 0.09459456 gnormp= 0.15842016 gnorm= 1.25664708
ecorri= -0.00815636 ecorrs= -0.23095754 ecorrp= -0.69416225 ecorr= -1.01027027
Reference coefficients greater than 0.0500000
=============================================
22222222/\00022222200 0.5552173
222222222000022222/\0 0.5552171
2222222/2\00022222200 -0.3602641
22222222//00022222\\0 -0.1645118
22222222/0\0022222200 0.1600514
22222222/00\022222200 0.1303788
222222222200022222000 0.1277235
222222220200022222200 -0.1141894
222222222/\0022222000 -0.1117729
2222222/\000022222220 -0.1026556
22222222/\00022222020 -0.1022014
222222220200022222/\0 -0.1022007
22222222/\00022222/\0 -0.0949831
2222222/\200022222200 -0.0913382
2222222/\/\0022222200 -0.0861886
222222222000022222020 -0.0757741
2222222/20\0022222/\0 0.0665386
222222220000022222220 0.0622444
2222222/20/0022222\\0 0.0611074
22222222/0\0022222/\0 -0.0591674
222222202000022222220 -0.0564079
222222202200022222200 0.0564053
2222222/0\00022222220 0.0532753
222222220/\0022222200 -0.0501715
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00363237 -0.00815636 0.99261086
Singles 0.09459456 -0.23095734 -0.50002229
Pairs 0.15842016 -0.69416159 -1.50285884
Total 1.25664708 -0.93327529 -1.01027027
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.50632153
Nuclear energy 212.10772655
Kinetic energy 279.43486247
One electron energy -796.39570865
Two electron energy 304.77139028
Virial quotient -1.00029248
Correlation energy -1.01027027
!RSPT2 STATE 4.1 Energy -279.516591807271
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 0.13823160
Dipole moment /Debye 0.00000000 0.00000000 0.35132666
!RSPT expec <4.1|H|4.1> -279.322135459628
Correlation energy -1.02518984
!RSPT3 STATE 4.1 Energy -279.531511376939
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 100113.05 8934.53 8928.20 8571.69 8458.68 9091.70 9926.01 8405.80 9602.87 10501.06 9225.74
REAL TIME * 100397.46 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 746 conf 1228 CSFs
N elec internal: 248928 conf 971712 CSFs
N-1 el internal: 189414 conf 1157562 CSFs
N-2 el internal: 69186 conf 628878 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.67324077
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1157562
Number of internal configurations: 449314
Number of singly external configurations: 66132972
Number of doubly external configurations: 5592321
Total number of contracted configurations: 72174607
Total number of uncontracted configurations: 8672733658
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.62D-02 FXMAX= 0.66D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -14.74192558
Zeroth-order total energy: -138.43384079
First-order energy: -140.23939998
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 14.65 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4636059 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.06895851 -0.02068755 -278.69392832 -0.02068755 -0.88104072 0.69D-01 0.16D+00 178.08
2 1 1 1.22859579 -0.94843107 -279.62167185 -0.92774352 0.00276941 0.16D-03 0.31D-03 315.65
3 1 1 1.22720434 -0.94936886 -279.62260963 -0.00093779 -0.00102141 0.91D-05 0.26D-05 452.84
4 1 1 1.22734589 -0.94943941 -279.62268018 -0.00007055 0.00006342 0.97D-07 0.24D-06 590.19
5 1 1 1.22733775 -0.94943780 -279.62267857 0.00000161 -0.00002276 0.11D-07 0.30D-08 727.08
6 1 1 1.22734051 -0.94943866 -279.62267943 -0.00000086 0.00000164 0.16D-09 0.41D-09 863.53
7 1 1 1.22734045 -0.94943864 -279.62267941 0.00000002 -0.00000069 0.24D-10 0.68D-11 999.85
Energies without level shift correction:
7 1 1 1.22734045 -0.88123651 -279.55447728
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00692589 0.00307125
Space S -0.18351279 0.06712109
Space P -0.69079783 0.15714811
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 15.1%
S 11.4% 6.7%
P 0.0% 63.5% 0.1%
Initialization: 1.7%
Other: 1.3%
Total CPU: 999.8 seconds
=====================================
gnormi= 1.00307125 gnorms= 0.06712109 gnormp= 0.15714811 gnorm= 1.22734045
ecorri= -0.00692589 ecorrs= -0.18351279 ecorrp= -0.69079783 ecorr= -0.94943864
Reference coefficients greater than 0.0500000
=============================================
222222222/00022222\00 0.6262685
22222222/0000222222\0 0.6262683
2222222/\/000222222\0 -0.2059395
22222222//\0022222\00 0.1681838
2222222/2000022222\20 -0.1456213
2222222/2200022222\00 0.1456213
2222222220/00222220\0 -0.1373217
2222222200/00222222\0 0.1373215
22222222/\/0022222\00 -0.0971011
222222202/00022222\20 -0.0718014
22222220/2000222222\0 -0.0718012
222222220/20022222\00 -0.0709458
22222222/0200222220\0 -0.0709457
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00307125 -0.00692589 0.93451490
Singles 0.06712109 -0.18351282 -0.39543107
Pairs 0.15714811 -0.69079787 -1.48852247
Total 1.22734045 -0.88123657 -0.94943864
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.67324077
Nuclear energy 212.10772655
Kinetic energy 279.58513226
One electron energy -796.82393761
Two electron energy 305.09353164
Virial quotient -1.00013430
Correlation energy -0.94943864
!RSPT2 STATE 1.3 Energy -279.622679414695
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000010
Dipole moment /Debye 0.00000000 0.00000000 0.00000025
!RSPT expec <1.3|H|1.3> -279.465107201639
Correlation energy -0.97188979
!RSPT3 STATE 1.3 Energy -279.645130565577
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 108167.21 8054.16 8934.53 8928.20 8571.69 8458.68 9091.70 9926.01 8405.80 9602.87 10501.06
REAL TIME * 108472.07 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 746 conf 1228 CSFs
N elec internal: 248928 conf 971712 CSFs
N-1 el internal: 189414 conf 1157562 CSFs
N-2 el internal: 69186 conf 628878 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.55127308
1 -278.67324077
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.39D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1157562
Number of internal configurations: 449314
Number of singly external configurations: 66132972
Number of doubly external configurations: 5592321
Total number of contracted configurations: 72174607
Total number of uncontracted configurations: 8672733658
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.34D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -14.65734501
Zeroth-order total energy: -138.34926022
First-order energy: -140.20201287
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 14.58 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4636059 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 2 1.07317472 -0.02195241 -278.57322550 -0.02195241 -0.88651305 0.73D-01 0.16D+00 466.10
2 1 2 1.23382826 -0.95570340 -279.50697648 -0.93375098 0.00180081 0.22D-03 0.35D-03 603.37
3 1 2 1.23251870 -0.95689404 -279.50816713 -0.00119065 -0.00116764 0.11D-04 0.30D-05 740.45
4 1 2 1.23271698 -0.95698537 -279.50825846 -0.00009133 0.00005857 0.12D-06 0.29D-06 877.91
5 1 2 1.23270931 -0.95698406 -279.50825714 0.00000132 -0.00002579 0.15D-07 0.39D-08 1015.15
6 1 2 1.23271283 -0.95698516 -279.50825824 -0.00000110 0.00000152 0.23D-09 0.57D-09 1151.53
7 1 2 1.23271283 -0.95698515 -279.50825824 0.00000000 -0.00000082 0.37D-10 0.11D-10 1287.72
Energies without level shift correction:
7 1 2 1.23271283 -0.88717131 -279.43844439
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00644060 0.00285225
Space S -0.18837438 0.07210412
Space P -0.69235633 0.15775646
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 34.1%
S 8.8% 5.2%
P 0.0% 49.3% 0.1%
Initialization: 1.3%
Other: 1.1%
Total CPU: 1287.7 seconds
=====================================
gnormi= 1.00285225 gnorms= 0.07210412 gnormp= 0.15775646 gnorm= 1.23271283
ecorri= -0.00644060 ecorrs= -0.18837438 ecorrp= -0.69235633 ecorr= -0.95698515
Reference coefficients greater than 0.0500000
=============================================
2222222/20000222222\0 0.4660457
22222222/000022222\20 -0.3860197
222222222/000222220\0 -0.3655452
2222222220/0022222\00 0.3288720
22222222/0000222222\0 -0.3240261
222222222/00022222\00 0.3240259
222222202/000222222\0 0.1419479
22222222/020022222\00 0.1325791
2222222/\/00022222\20 0.1033516
2222222//0\00222222\0 -0.1014930
22222222/\/0022222\00 -0.0981396
2222222/2/\0022222\00 0.0868622
22222222//\00222220\0 -0.0853788
2222222/22000222220\0 -0.0799350
2222222//\000222222\0 -0.0775956
2222222200/0022222\20 -0.0749370
2222222/2200022222\00 0.0709331
2222222/2\/0022222\00 0.0670442
2222222220/00222220\0 0.0644377
22222222/\/00222220\0 0.0603142
2222222/\/000222222\0 0.0594451
222222222/0002222200\ 0.0580995
22222220//\00222222\0 0.0580512
2222222/\/20022222\00 -0.0560183
22222222/000022222\/\ 0.0525190
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00285225 -0.00644060 0.94309037
Singles 0.07210412 -0.18837440 -0.40639613
Pairs 0.15775646 -0.69235637 -1.49367939
Total 1.23271283 -0.88717137 -0.95698515
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.55127308
Nuclear energy 212.10772655
Kinetic energy 279.77906866
One electron energy -796.65833782
Two electron energy 305.04235303
Virial quotient -0.99903206
Correlation energy -0.95698515
!RSPT2 STATE 2.3 Energy -279.508258237498
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.43654172
Dipole moment /Debye 0.00000000 0.00000000 1.10950571
!RSPT expec <2.3|H|2.3> -279.345696003732
Correlation energy -0.97929544
!RSPT3 STATE 2.3 Energy -279.530568518989
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 116528.12 8360.91 8054.16 8934.53 8928.20 8571.69 8458.68 9091.70 9926.01 8405.80 9602.87
REAL TIME * 116853.33 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 746 conf 1228 CSFs
N elec internal: 248928 conf 971712 CSFs
N-1 el internal: 189414 conf 1157562 CSFs
N-2 el internal: 69186 conf 628878 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 9 ( 0 6 0 3 )
Number of external orbitals: 318 ( 114 60 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -278.50632153
2 -278.55127308
1 -278.67324077
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.66D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1157562
Number of internal configurations: 449314
Number of singly external configurations: 66132972
Number of doubly external configurations: 5592321
Total number of contracted configurations: 72174607
Total number of uncontracted configurations: 8672733658
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.27D-01 FXMAX= 0.96D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79964176
Zeroth-order valence energy: -14.99073093
Zeroth-order total energy: -138.68264613
First-order energy: -139.82367540
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 14.56 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4636059 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 3 1.09499082 -0.02849725 -278.53481878 -0.02849725 -0.92848471 0.95D-01 0.16D+00 545.83
2 1 3 1.25679219 -1.00877810 -279.51509963 -0.98028085 0.00108976 0.18D-03 0.31D-03 682.68
3 1 3 1.25636537 -1.01006704 -279.51638857 -0.00128894 -0.00109602 0.86D-05 0.21D-05 818.91
4 1 3 1.25650434 -1.01013538 -279.51645691 -0.00006834 0.00003793 0.74D-07 0.22D-06 956.08
5 1 3 1.25650156 -1.01013531 -279.51645685 0.00000006 -0.00002185 0.10D-07 0.23D-08 1093.39
6 1 3 1.25650437 -1.01013619 -279.51645772 -0.00000087 0.00000074 0.13D-09 0.37D-09 1230.07
Energies without level shift correction:
6 1 3 1.25650437 -0.93318488 -279.43950641
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00815324 0.00362765
Space S -0.23087908 0.09446720
Space P -0.69415255 0.15840951
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 42.2%
S 7.8% 4.6%
P 0.0% 42.9% 0.1%
Initialization: 1.4%
Other: 1.0%
Total CPU: 1230.1 seconds
=====================================
gnormi= 1.00362765 gnorms= 0.09446720 gnormp= 0.15840951 gnorm= 1.25650437
ecorri= -0.00815324 ecorrs= -0.23087908 ecorrp= -0.69415255 ecorr= -1.01013619
Reference coefficients greater than 0.0500000
=============================================
22222222/0000222222\0 0.5552173
222222222/00022222\00 -0.5552170
2222222/20000222222\0 0.3602661
22222222/000022222\20 -0.1710562
2222222220/0022222\00 0.1600510
222222220/000222222\0 0.1438939
22222222200/022222\00 0.1303773
222222222/000222220\0 -0.1247553
2222222200/00222222\0 0.1117734
2222222/2200022222\00 -0.1026564
222222220/00022222\20 0.1022010
22222222/2000222220\0 -0.1022008
22222222/200022222\00 0.0975918
2222222/2000022222\20 -0.0913355
2222222/2/\0022222\00 0.0881769
2222222/\0/00222222\0 -0.0861896
222222202/000222222\0 0.0797714
22222222/\/0022222\00 0.0591673
22222222/0/\022222\00 0.0578193
2222222/22000222220\0 -0.0532741
2222222220/00222220\0 0.0501729
RESULTS FOR STATE 3.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00362765 -0.00815324 0.99248417
Singles 0.09446720 -0.23087891 -0.49983500
Pairs 0.15840951 -0.69415191 -1.50278536
Total 1.25650437 -0.93318406 -1.01013619
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.50632153
Nuclear energy 212.10772655
Kinetic energy 279.43494902
One electron energy -796.39615248
Two electron energy 304.77196821
Virial quotient -1.00029169
Correlation energy -1.01013619
!RSPT2 STATE 3.3 Energy -279.516457718585
Properties without orbital relaxation:
!RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 -0.13960534
Dipole moment /Debye 0.00000000 0.00000000 -0.35481814
!RSPT expec <3.3|H|3.3> -279.322272519093
Correlation energy -1.02524564
!RSPT3 STATE 3.3 Energy -279.531567169927
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 124814.32 8286.20 8360.91 8054.16 8934.53 8928.20 8571.69 8458.68 9091.70 9926.01 8405.80
REAL TIME * 125157.74 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -279.531567169927
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-279.53156717 -279.53056852 -279.64513057 -279.53151138 -279.53055052 -279.58168768 -279.85610596 -279.53545578
**********************************************************************************************************************************
Molpro calculation terminated
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