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05156bd1d2
CASPT3/Data/archive/triazine_cas9pt3_avtz_S0min_sa3_2Es.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition1/1196960/molpro.CKXtMDAJCg/
Global scratch directory : /state/partition1/1196960/molpro.CKXtMDAJCg/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1196960/molpro.CKXtMDAJCg/
id : irsamc
Nodes nprocs
compute-14-4.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(12,9)/aug-cc-pVTZ 1A1',2E''(n,pi*) calculation
memory,2000,m
file,2,triaz_sa3cas9_avtz_es.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,11,4,7,2
closed,9,0,6,0
wf,42,1,0
wf,42,2,0
state,3
weight,0,0,1
wf,42,4,0
state,3
weight,0,0,1
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,2,0
state,1,3}
{RS3,shift=0.3
wf,42,4,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,2,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,42,4,0
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(12,9)/aug-cc-pVTZ 1A1',2E''(n,pi*) calculation
64 bit serial version DATE: 30-Jan-22 TIME: 23:28:34
**********************************************************************************************************************************
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_sa3cas9_avtz_es.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 0.00000004 -0.07758081 0.11224172 0.07758071 0.00000003
-0.11224173
_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) = -278.86382371 -278.66549089 -278.65240207 -278.56009368 -278.65240207 -278.63733348
-278.56009368
_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) = 0.00000005 0.00000005 0.00000005 0.00000005 0.00000005 0.00000005
0.00000005
_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) = -0.60900195 0.00000002 -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
-0.00000000 -0.84189107 -0.07758075 -0.63099237 -0.00000000 -0.00000003
0.45083128 -0.75463511 -0.00000000 -0.00000000 0.44392562 0.63099239
-0.11224173 -0.00000000 -0.00000000
_TRDMZ(1:21) = -0.00000000 -0.00000000 0.84189106 -0.00000000 0.44392557 -0.63099241
-0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 0.45083129 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.63099243 0.75463505
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 * 0.13 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: 8.68 SEC, REAL TIME: 11.61 SEC
SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 4.89 SEC, REAL TIME: 6.49 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 * 37.50 37.37 0.01
REAL TIME * 44.32 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: 15 ( 9 0 6 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
State symmetry 1
Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 672 (1800 determinants, 7056 intermediate states)
State symmetry 2
Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=2
Number of states: 3
Number of CSFs: 620 (1760 determinants, 7056 intermediate states)
State symmetry 3
Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=4
Number of states: 3
Number of CSFs: 608 (1736 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: 0.33333
Weight factors for state symmetry 2: 0.00000 0.00000 0.33333
Weight factors for state symmetry 3: 0.00000 0.00000 0.33333
Number of orbital rotations: 2296 ( 24 closed/active, 1602 closed/virtual, 0 active/active, 670 active/virtual )
Total number of variables: 14584
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 10 74 0 -278.66133702 -278.66133702 -0.00000000 0.00005682 0.00000001 0.00000002 0.26E-08 6.04
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.12E-07)
Final energy: -278.66133702
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s -0.57665 6 1 s 0.81550
2.1 2.00000 0.00000 4 1 s 0.81574 6 1 s 0.57682
3.1 2.00000 0.00000 1 1 s -0.57779 3 1 s 0.81711
4.1 2.00000 0.00000 1 1 s 0.81709 3 1 s 0.57777
5.1 2.00000 0.00000 1 2 s 0.46947 3 2 s 0.33197 4 2 s 0.54738 6 2 s 0.38706
6.1 2.00000 0.00000 1 2 s 0.27893 1 1 pz -0.25590 3 2 s -0.39446 4 2 s -0.43407
6 2 s 0.61387
7.1 2.00000 0.00000 1 2 s -0.37429 1 1 pz -0.31245 1 1 py 0.25129 3 2 s 0.52933
4 1 pz 0.44745 6 2 s 0.25828 9 1 s 0.29586
8.1 2.00000 0.00000 1 2 s -0.30405 1 1 pz 0.25128 1 1 py 0.43523 3 1 pz -0.35536
7 1 s -0.61674 7 3 s 0.29960 9 1 s -0.43610
9.1 2.00000 0.00000 1 1 pz 0.38845 3 1 pz 0.56284 4 1 pz -0.34577 4 1 py -0.28271
7 1 s -0.42136 7 3 s 0.26253 9 1 s 0.59589 9 3 s -0.37127
10.1 1.00000 0.00000 4 1 pz -0.39353 4 1 py 0.33113 6 2 s 0.29257 6 1 pz -0.68381
11.1 1.00000 0.00000 1 2 s 0.28422 4 2 s -0.49081 4 1 pz -0.27654 4 1 py 0.47898
6 2 s -0.34705 6 1 pz 0.39108
1.2 1.00000 0.00000 1 1 px 0.45017 3 1 px 0.31832 4 1 px 0.49290 6 1 px 0.34853
2.2 1.00000 0.00000 1 1 px 0.31100 3 1 px -0.43982 4 1 px -0.40302 6 1 px 0.56995
3.2 1.00000 0.00000 1 1 px -0.47051 3 1 px 0.66540 4 1 px -0.37952 6 1 px 0.53672
4.2 1.00000 0.00000 1 1 px -0.70435 3 1 px -0.49805 4 1 px 0.76758 6 1 px 0.54276
1.3 2.00000 0.00000 4 1 s 0.99879
2.3 2.00000 0.00000 1 1 s 1.00076
3.3 2.00000 0.00000 1 2 s 0.48312 3 1 py -0.26932 4 2 s 0.75183
4.3 2.00000 0.00000 1 2 s -0.64830 1 1 pz 0.25129 3 1 py -0.32352 4 2 s 0.31632
6 1 py 0.40238 7 1 s 0.36236
5.3 2.00000 0.00000 1 1 py 0.29050 1 1 pz -0.50317 3 1 py -0.41084 4 1 py 0.29513
4 1 pz 0.51118 6 1 py -0.41738
6.3 2.00000 0.00000 1 1 py 0.66014 4 1 pz -0.28271 6 1 py -0.35991 7 1 s 0.72981
7 3 s -0.45471
7.3 1.00000 0.00000 4 2 s -0.35832 4 5 s -0.25019 4 1 py 0.77588 4 1 pz -0.33113
1.4 1.00000 0.00000 1 1 px 0.53867 4 1 px 0.69804
2.4 1.00000 0.00000 1 1 px 0.81494 4 1 px -0.65734
CI Coefficients of symmetry 1
=============================
22 2200 2 20 0.93305029
22 2200 2 02 -0.14233093
22 2020 2 20 -0.14233093
22 2bb0 2 aa 0.09576803
22 2aa0 2 bb 0.09576803
22 2ab0 2 ab -0.08200384
22 2ba0 2 ba -0.08200384
22 b20b 2 aa 0.06401778
22 a20a 2 bb 0.06401778
22 abba 2 20 -0.06401778
22 baab 2 20 -0.06401778
Energy: -278.86382371
CI Coefficients of symmetry 2
=============================
2a 22b0 2 20 0.00000000 0.07613952 0.53297412
2b 22a0 2 20 -0.00000000 -0.07613952 -0.53297412
a2 22b0 2 20 0.43356576 -0.43576751 0.06914885
b2 22a0 2 20 -0.43356576 0.43576751 -0.06914885
22 2200 b 2a -0.43356580 -0.43576747 0.06914885
22 2200 a 2b 0.43356580 0.43576747 -0.06914885
22 2aa0 b 2b 0.08978522 -0.01046151 0.20693853
22 2bb0 a 2a 0.08978522 -0.01046151 0.20693853
b2 2a20 2 20 0.11848422 -0.10519691 -0.12530354
a2 2b20 2 20 -0.11848422 0.10519691 0.12530354
22 2200 b a2 -0.11848424 -0.10846560 -0.00455311
22 2200 a b2 0.11848424 0.10846560 0.00455311
a2 22b0 2 ab 0.08261889 -0.02064513 -0.10381473
b2 22a0 2 ba 0.08261889 -0.02064513 -0.10381473
22 2ab0 a 2b -0.08261889 -0.02064513 -0.10381473
22 2ba0 b 2a -0.08261889 -0.02064513 -0.10381473
22 2ab0 b 2a -0.00716632 0.03110664 -0.10312380
22 2ba0 a 2b -0.00716632 0.03110664 -0.10312380
a2 220b 2 20 -0.00000000 -0.08846496 -0.10214577
b2 220a 2 20 0.00000000 0.08846496 0.10214577
b2 2aab 2 20 0.01055531 -0.03370760 -0.09249745
a2 2bba 2 20 0.01055531 -0.03370760 -0.09249745
a2 22a0 2 bb -0.08978522 -0.00719280 0.08618810
b2 22b0 2 aa -0.08978522 -0.00719280 0.08618810
2b 22a0 2 ba 0.00000000 0.08543417 0.00432345
2a 22b0 2 ab 0.00000000 0.08543417 0.00432345
2b 2a20 2 20 -0.04080821 0.08172084 0.04493344
2a 2b20 2 20 0.04080821 -0.08172084 -0.04493344
2b 220a 2 20 0.07764440 -0.00000000 -0.00000000
2a 220b 2 20 -0.07764440 0.00000000 0.00000000
2b 22b0 2 aa -0.04080822 -0.07664250 -0.01071989
2a 22a0 2 bb -0.04080822 -0.07664250 -0.01071989
22 2220 a b0 0.02153268 -0.02464390 0.07522571
22 2220 b a0 -0.02153268 0.02464390 -0.07522571
a2 220a 2 bb 0.01055531 0.07027497 0.00233815
b2 220b 2 aa 0.01055531 0.07027497 0.00233815
22 2a0a b 2b 0.02231503 0.04777814 -0.06325949
22 2b0b a 2a 0.02231503 0.04777814 -0.06325949
22 2020 b 2a 0.06087001 0.05445534 -0.00285185
22 2020 a 2b -0.06087001 -0.05445534 0.00285185
a2 22b0 2 02 -0.06087000 0.04805822 0.00320070
b2 22a0 2 02 0.06087000 -0.04805822 -0.00320070
2a 22b0 2 02 -0.00413385 -0.02138632 -0.06020469
2b 22a0 2 02 0.00413385 0.02138632 0.06020469
a2 220b 2 ba 0.02231502 -0.05742554 0.01703947
b2 220a 2 ab 0.02231502 -0.05742554 0.01703947
2a b200 2 22 0.01093543 0.01005810 -0.05648235
2b a200 2 22 -0.01093543 -0.01005810 0.05648235
2a b220 2 20 0.01093543 -0.01005810 0.05648235
2b a220 2 20 -0.01093543 0.01005810 -0.05648235
b2 2aba 2 20 0.02231503 -0.01647377 0.05626823
a2 2bab 2 20 0.02231503 -0.01647377 0.05626823
22 22ba a b0 0.01055531 -0.03221438 0.05501557
22 22ab b a0 0.01055531 -0.03221438 0.05501557
2a 220b 2 ba -0.02023117 -0.01547734 0.05362782
2b 220a 2 ab -0.02023117 -0.01547734 0.05362782
2b 2aba 2 20 0.02023117 -0.01547734 0.05362782
2a 2bab 2 20 0.02023117 -0.01547734 0.05362782
2b 220b 2 aa 0.05213892 0.03519862 -0.04266336
2a 220a 2 bb 0.05213892 0.03519862 -0.04266336
2a 2bba 2 20 -0.05213891 0.03519862 -0.04266336
2b 2aab 2 20 -0.05213891 0.03519862 -0.04266336
b2 a200 2 22 0.02022817 -0.05122110 0.01807375
a2 b200 2 22 -0.02022817 0.05122110 -0.01807375
a2 2abb 2 20 -0.03287033 0.05018137 0.03622922
b2 2baa 2 20 -0.03287033 0.05018137 0.03622922
Energy: -278.66549089 -278.65240207 -278.56009368
CI Coefficients of symmetry 4
=============================
2b 2200 2 2a 0.07613953 -0.00000000 0.53297412
2a 2200 2 2b -0.07613953 0.00000000 -0.53297412
22 22b0 a 20 0.43576748 -0.44441010 -0.06914886
22 22a0 b 20 -0.43576748 0.44441010 0.06914886
a2 2200 2 2b -0.43576750 -0.44441008 0.06914886
b2 2200 2 2a 0.43576750 0.44441008 -0.06914886
b2 2200 2 a2 0.02112678 -0.01508301 0.19492058
a2 2200 2 b2 -0.02112678 0.01508301 -0.19492058
22 22b0 b aa -0.07360862 -0.04984882 -0.13732150
22 22a0 a bb -0.07360862 -0.04984882 -0.13732150
a2 2220 2 b0 -0.06269493 -0.01652997 0.11514176
b2 2220 2 a0 0.06269493 0.01652997 -0.11514176
22 22a0 b ba 0.02064513 0.06808466 0.10381473
22 22b0 a ab 0.02064513 0.06808466 0.10381473
b2 2ba0 2 2a 0.02064513 -0.06808466 0.10381473
a2 2ab0 2 2b 0.02064513 -0.06808466 0.10381473
22 220a b 20 0.08846495 -0.00000000 0.10214577
22 220b a 20 -0.08846495 0.00000000 -0.10214577
22 220b b aa 0.03370760 0.05997846 0.09249745
22 220a a bb 0.03370760 0.05997846 0.09249745
b2 2ab0 2 2a 0.05623219 0.01823584 -0.08724366
a2 2ba0 2 2b 0.05623219 0.01823584 -0.08724366
2a 2ab0 2 2b 0.08543417 -0.00000000 0.00432345
2b 2ba0 2 2a 0.08543417 -0.00000000 0.00432345
2a 2200 2 b2 -0.08172084 -0.06376276 -0.04493344
2b 2200 2 a2 0.08172084 0.06376276 0.04493344
a2 2bb0 2 2a -0.07687731 0.04984883 -0.01657106
b2 2aa0 2 2b -0.07687731 0.04984883 -0.01657106
2a 2bb0 2 2a -0.07664250 0.06376277 -0.01071989
2b 2aa0 2 2b -0.07664250 0.06376277 -0.01071989
22 2a20 b 20 0.02439548 0.01508301 0.07417014
22 2b20 a 20 -0.02439548 -0.01508301 -0.07417014
22 2bba a 20 -0.07027497 0.05997846 -0.00233815
22 2aab b 20 -0.07027497 0.05997846 -0.00233815
2a 2220 2 b0 -0.01387000 0.06376277 -0.02781711
2b 2220 2 a0 0.01387000 -0.06376277 0.02781711
2b 2ab0 2 2a -0.00879167 -0.06376277 0.00639644
2a 2ba0 2 2b -0.00879167 -0.06376277 0.00639644
22 b220 a 20 0.05122109 -0.06373711 -0.01807375
22 a220 b 20 -0.05122109 0.06373711 0.01807375
22 b200 a 22 -0.02274230 0.06373711 0.03711764
22 a200 b 22 0.02274230 -0.06373711 -0.03711764
b2 a2a0 2 2b -0.02474591 -0.06373711 0.01339492
a2 b2b0 2 2a -0.02474591 -0.06373711 0.01339492
a2 b2a0 2 2b 0.04921749 0.06373711 -0.04179646
b2 a2b0 2 2a 0.04921749 0.06373711 -0.04179646
a2 22ab 2 b0 -0.04777814 -0.06027825 0.06325949
b2 22ba 2 a0 -0.04777814 -0.06027825 0.06325949
22 2bab a 20 0.05742554 -0.06027825 -0.01703947
22 2aba b 20 0.05742554 -0.06027825 -0.01703947
22 220b a ba 0.01647377 -0.06027825 -0.05626823
22 220a b ab 0.01647377 -0.06027825 -0.05626823
a2 2b0b 2 2a -0.02612117 -0.06027825 0.01004821
b2 2a0a 2 2b -0.02612117 -0.06027825 0.01004821
2b 2020 2 2a -0.02138632 -0.00703585 -0.06020469
2a 2020 2 2b 0.02138632 0.00703585 0.06020469
a2 22ba 2 b0 0.00435300 0.05997846 -0.03514373
b2 22ab 2 a0 0.00435300 0.05997846 -0.03514373
a2 2b0a 2 2b 0.03221438 0.05997846 -0.05501557
b2 2a0b 2 2a 0.03221438 0.05997846 -0.05501557
22 2b00 a 22 -0.05942623 0.01652997 -0.00560867
22 2a00 b 22 0.05942623 -0.01652997 0.00560867
2a b2a0 2 2b -0.01005810 -0.01239544 0.05648235
2b a2b0 2 2a -0.01005810 -0.01239544 0.05648235
2a b2b0 2 2a 0.01005810 -0.01239544 -0.05648235
2b a2a0 2 2b 0.01005810 -0.01239544 -0.05648235
2b 2a0a 2 2b 0.01547734 -0.01493354 -0.05362782
2a 2b0b 2 2a 0.01547734 -0.01493354 -0.05362782
2a 22ab 2 b0 0.01547734 0.01493354 -0.05362782
2b 22ba 2 a0 0.01547734 0.01493354 -0.05362782
22 22b0 a ba 0.05296349 -0.01823584 0.03350677
22 22a0 b ab 0.05296349 -0.01823584 0.03350677
22 22b0 a 02 -0.05239040 0.03710863 -0.01487480
22 22a0 b 02 0.05239040 -0.03710863 0.01487480
22 220b a ab -0.05018137 0.00029979 -0.03622922
22 220a b ba -0.05018137 0.00029979 -0.03622922
Energy: -278.65240207 -278.63733348 -278.56009368
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -278.863823706375
Nuclear energy 212.10772655
Kinetic energy 278.50650084
One electron energy -797.39593920
Two electron energy 306.42438894
Virial ratio 2.00128300
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000000
Dipole moment /Debye 0.00000000 0.00000000 -0.00000001
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -278.665490891899
Nuclear energy 212.10772655
Kinetic energy 278.60389337
One electron energy -797.47642168
Two electron energy 306.70320423
Virial ratio 2.00022109
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000008
Dipole moment /Debye 0.00000000 0.00000000 0.00000020
Results for state 2.2
=====================
!MCSCF STATE 2.2 Energy -278.652402067495
Nuclear energy 212.10772655
Kinetic energy 278.60661835
One electron energy -797.49748997
Two electron energy 306.73736135
Virial ratio 2.00016433
!MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.07758082
Dipole moment /Debye 0.00000000 0.00000000 -0.19717786
Results for state 3.2
=====================
!MCSCF STATE 3.2 Energy -278.560093675382
Nuclear energy 212.10772655
Kinetic energy 278.66848828
One electron energy -797.38476608
Two electron energy 306.71694585
Virial ratio 1.99961103
!MCSCF STATE 3.2 Dipole moment 0.00000000 0.00000000 0.11224171
Dipole moment /Debye 0.00000000 0.00000000 0.28527128
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -278.652402067613
Nuclear energy 212.10772655
Kinetic energy 278.60661835
One electron energy -797.49748997
Two electron energy 306.73736135
Virial ratio 2.00016433
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.07758071
Dipole moment /Debye 0.00000000 0.00000000 0.19717757
Results for state 2.4
=====================
!MCSCF STATE 2.4 Energy -278.637333475475
Nuclear energy 212.10772655
Kinetic energy 278.61199479
One electron energy -797.51127394
Two electron energy 306.76621391
Virial ratio 2.00009095
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000002
Dipole moment /Debye 0.00000000 0.00000000 0.00000006
Results for state 3.4
=====================
!MCSCF STATE 3.4 Energy -278.560093676399
Nuclear energy 212.10772655
Kinetic energy 278.66848828
One electron energy -797.38476608
Two electron energy 306.71694585
Virial ratio 1.99961103
!MCSCF STATE 3.4 Dipole moment 0.00000000 0.00000000 -0.11224172
Dipole moment /Debye 0.00000000 0.00000000 -0.28527130
State-averaged charge density matrix saved on record 2141.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.2|DMZ|1.2> 0.000000076736 au = 0.000000195031 Debye
!MCSCF expec <2.2|DMZ|2.2> -0.077580819430 au = -0.197177859047 Debye
!MCSCF expec <3.2|DMZ|3.2> 0.112241706844 au = 0.285271277280 Debye
!MCSCF expec <1.4|DMZ|1.4> 0.077580707168 au = 0.197177573724 Debye
!MCSCF expec <2.4|DMZ|2.4> 0.000000023597 au = 0.000000059974 Debye
!MCSCF expec <3.4|DMZ|3.4> -0.112241716931 au = -0.285271302917 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMX|1.2> -0.609001947772 au = -1.547827170418 Debye
!MCSCF trans <1.1|DMX|2.2> 0.000000029522 au = 0.000000075034 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.60168 4 1 s -0.57665 6 1 s 0.81551
2.1 2.00000 -15.60163 4 1 s 0.81574 6 1 s 0.57682
3.1 2.00000 -11.30470 1 1 s -0.57779 3 1 s 0.81711
4.1 2.00000 -11.30468 1 1 s 0.81709 3 1 s 0.57778
5.1 2.00000 -1.35893 1 2 s 0.46947 3 2 s 0.33197 4 2 s 0.54738 6 2 s 0.38706
6.1 2.00000 -1.20914 1 2 s 0.27893 1 1 pz -0.25590 3 2 s -0.39446 4 2 s -0.43407
6 2 s 0.61387
7.1 2.00000 -0.92150 1 2 s -0.37429 1 1 pz -0.31245 1 1 py 0.25129 3 2 s 0.52933
4 1 pz 0.44745 6 2 s 0.25828 9 1 s 0.29586
8.1 2.00000 -0.73696 1 2 s -0.30405 1 1 pz 0.25128 1 1 py 0.43523 3 1 pz -0.35536
7 1 s -0.61674 7 3 s 0.29960 9 1 s -0.43610
9.1 2.00000 -0.59116 1 1 pz 0.38845 3 1 pz 0.56284 4 1 pz -0.34577 4 1 py -0.28271
7 1 s -0.42136 7 3 s 0.26253 9 1 s 0.59589 9 3 s -0.37127
10.1 1.57456 -0.52740 1 2 s 0.28422 4 2 s -0.49081 4 1 pz -0.27654 4 1 py 0.47898
6 2 s -0.34705 6 1 pz 0.39108
11.1 1.87714 -0.43136 4 1 pz -0.39353 4 1 py 0.33113 6 2 s 0.29257 6 1 pz -0.68381
1.2 1.93821 -0.60244 1 1 px 0.44621 3 1 px 0.31552 4 1 px 0.49720 6 1 px 0.35157
2.2 1.82894 -0.43024 1 1 px 0.29890 3 1 px -0.42271 4 1 px -0.41257 6 1 px 0.58346
3.2 0.47890 0.03806 1 1 px -0.47828 3 1 px 0.67640 4 1 px -0.36911 6 1 px 0.52200
4.2 0.11728 0.31033 1 1 px -0.70686 3 1 px -0.49983 4 1 px 0.76481 6 1 px 0.54080
1.3 2.00000 -15.60168 4 1 s 0.99879
2.3 2.00000 -11.30470 1 1 s 1.00076
3.3 2.00000 -1.20914 1 2 s 0.48312 3 1 py -0.26932 4 2 s 0.75183
4.3 2.00000 -0.92150 1 2 s -0.64830 1 1 pz 0.25129 3 1 py -0.32352 4 2 s 0.31632
6 1 py 0.40238 7 1 s 0.36236
5.3 2.00000 -0.74392 1 1 py 0.29050 1 1 pz -0.50317 3 1 py -0.41084 4 1 py 0.29513
4 1 pz 0.51118 6 1 py -0.41738
6.3 2.00000 -0.59116 1 1 py 0.66014 4 1 pz -0.28271 6 1 py -0.35991 7 1 s 0.72981
7 3 s -0.45471
7.3 1.87714 -0.43136 4 2 s -0.35832 4 5 s -0.25019 4 1 py 0.77588 4 1 pz -0.33113
1.4 1.82894 -0.43024 1 1 px 0.51771 4 1 px 0.71458
2.4 0.47890 0.03806 1 1 px 0.82841 4 1 px -0.63932
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
=============================
22 2200 2 20 0.92660011
22 2200 2 02 -0.13856698
22 2020 2 20 -0.13856697
22 2bb0 2 aa 0.09575683
22 2aa0 2 bb 0.09575683
22 2ab0 2 ab -0.08572550
22 2ba0 2 ba -0.08572550
22 2200 2 ab 0.07275270
22 2200 2 ba -0.07275270
22 2ab0 2 20 -0.07275270
22 2ba0 2 20 0.07275270
22 b20b 2 aa 0.06360725
22 a20a 2 bb 0.06360725
22 baab 2 20 -0.06360725
22 abba 2 20 -0.06360725
Energy: -278.86382371
CI Coefficients of symmetry 2
=============================
a2 22b0 2 20 0.00000001 0.07567352 0.53357030
b2 22a0 2 20 -0.00000001 -0.07567352 -0.53357030
2a 22b0 2 20 0.43415592 -0.43673888 0.06904210
2b 22a0 2 20 -0.43415592 0.43673888 -0.06904210
22 2200 b 2a -0.43415597 -0.43673884 0.06904210
22 2200 a 2b 0.43415597 0.43673884 -0.06904210
22 2bb0 a 2a 0.09052610 -0.01002678 0.20749229
22 2aa0 b 2b 0.09052610 -0.01002678 0.20749229
2a 2b20 2 20 -0.10710069 0.09395723 0.12672386
2b 2a20 2 20 0.10710069 -0.09395723 -0.12672386
22 2200 b a2 -0.10710070 -0.09734539 -0.00583443
22 2200 a b2 0.10710070 0.09734539 0.00583443
22 2ab0 b 2a 0.00530043 0.04343743 -0.10497195
22 2ba0 a 2b 0.00530043 0.04343743 -0.10497195
2a 22b0 2 ab 0.09582653 -0.03341067 -0.10252034
2b 22a0 2 ba 0.09582653 -0.03341067 -0.10252034
22 2ab0 a 2b -0.09582653 -0.03341065 -0.10252034
22 2ba0 b 2a -0.09582653 -0.03341065 -0.10252034
2a 220b 2 20 -0.00000000 -0.08787130 -0.10167621
2b 220a 2 20 0.00000000 0.08787130 0.10167621
2a 2bba 2 20 0.01079849 -0.03389777 -0.09261261
2b 2aab 2 20 0.01079849 -0.03389777 -0.09261261
2a 22a0 2 bb -0.09052610 -0.00663860 0.08660287
2b 22b0 2 aa -0.09052610 -0.00663860 0.08660287
a2 22b0 2 ab 0.00000000 0.08825988 0.02005398
b2 22a0 2 ba 0.00000000 0.08825988 0.02005398
b2 2a20 2 20 -0.04072108 0.07942664 0.03075065
a2 2b20 2 20 0.04072108 -0.07942664 -0.03075065
b2 220a 2 20 0.07703750 -0.00000001 0.00000000
a2 220b 2 20 -0.07703750 0.00000001 -0.00000000
a2 22a0 2 bb -0.04072109 -0.07695456 -0.01123457
b2 22b0 2 aa -0.04072109 -0.07695456 -0.01123457
22 2220 a b0 0.02187502 -0.02422124 0.07519081
22 2220 b a0 -0.02187502 0.02422124 -0.07519081
2b 220b 2 aa 0.01079849 0.07023951 0.00198822
2a 220a 2 bb 0.01079849 0.07023951 0.00198822
22 2a0a b 2b 0.02225714 0.04810764 -0.06417758
22 2b0b a 2a 0.02225714 0.04810764 -0.06417758
a2 22b0 2 02 -0.00519784 -0.01931415 -0.06006725
b2 22a0 2 02 0.00519784 0.01931415 0.06006725
22 2020 b 2a 0.05913438 0.05304677 -0.00238884
22 2020 a 2b -0.05913438 -0.05304677 0.00238884
2a 22b0 2 02 -0.05913437 0.04672590 0.00052572
2b 22a0 2 02 0.05913437 -0.04672590 -0.00052572
a2 b220 2 20 0.01078126 -0.00990729 0.05657980
b2 a220 2 20 -0.01078126 0.00990729 -0.05657980
a2 b200 2 22 0.01078125 0.00990728 -0.05657980
b2 a200 2 22 -0.01078125 -0.00990728 0.05657980
2a 220b 2 ba 0.02225713 -0.05504887 0.02022530
2b 220a 2 ab 0.02225713 -0.05504887 0.02022530
22 22ba a b0 0.01079849 -0.03200972 0.05492226
22 22ab b a0 0.01079849 -0.03200972 0.05492226
a2 2bab 2 20 0.01810297 -0.01554022 0.05368064
b2 2aba 2 20 0.01810297 -0.01554022 0.05368064
a2 220b 2 ba -0.01810297 -0.01554022 0.05368064
b2 220a 2 ab -0.01810297 -0.01554022 0.05368064
2b 2aba 2 20 0.02225714 -0.01887734 0.05355109
2a 2bab 2 20 0.02225714 -0.01887734 0.05355109
2a 2abb 2 20 -0.03305563 0.05277511 0.03906152
2b 2baa 2 20 -0.03305563 0.05277511 0.03906152
a2 220a 2 bb 0.05213937 0.03529971 -0.04255216
b2 220b 2 aa 0.05213937 0.03529971 -0.04255216
b2 2aab 2 20 -0.05213937 0.03529972 -0.04255216
a2 2bba 2 20 -0.05213937 0.03529972 -0.04255216
2a b200 2 22 -0.02043931 0.05123382 -0.01801951
2b a200 2 22 0.02043931 -0.05123382 0.01801951
Energy: -278.66549089 -278.65240207 -278.56009368
CI Coefficients of symmetry 4
=============================
a2 2200 2 2b -0.07567352 0.00000000 -0.53357030
b2 2200 2 2a 0.07567352 -0.00000000 0.53357030
22 22b0 a 20 0.43673885 -0.44579901 -0.06904210
22 22a0 b 20 -0.43673885 0.44579901 0.06904210
2a 2200 2 2b -0.43673888 -0.44579899 0.06904210
2b 2200 2 2a 0.43673888 0.44579899 -0.06904210
2a 2200 2 b2 -0.00982997 0.02620481 -0.19674474
2b 2200 2 a2 0.00982997 -0.02620481 0.19674474
22 22a0 a bb -0.07410049 -0.04959535 -0.13747141
22 22b0 b aa -0.07410049 -0.04959535 -0.13747141
2a 2220 2 b0 -0.06329418 -0.01726373 0.11571950
2b 2220 2 a0 0.06329418 0.01726373 -0.11571950
2a 2ab0 2 2b 0.03341066 -0.05572217 0.10252034
2b 2ba0 2 2a 0.03341066 -0.05572217 0.10252034
22 22b0 a ab 0.03341066 0.05572216 0.10252034
22 22a0 b ba 0.03341066 0.05572216 0.10252034
22 220b a 20 -0.08787130 0.00000000 -0.10167621
22 220a b 20 0.08787130 -0.00000000 0.10167621
22 220a a bb 0.03389777 0.06004701 0.09261261
22 220b b aa 0.03389777 0.06004701 0.09261261
a2 2ab0 2 2b 0.08825988 -0.00000001 0.02005398
b2 2ba0 2 2a 0.08825988 -0.00000001 0.02005398
2a 2ba0 2 2b 0.04407799 0.00612681 -0.08593836
2b 2ab0 2 2a 0.04407799 0.00612681 -0.08593836
a2 2200 2 b2 -0.07942664 -0.06391271 -0.03075065
b2 2200 2 a2 0.07942664 0.06391271 0.03075065
2a 2bb0 2 2a -0.07748865 0.04959536 -0.01658198
2b 2aa0 2 2b -0.07748865 0.04959536 -0.01658198
a2 2bb0 2 2a -0.07695456 0.06391272 -0.01123457
b2 2aa0 2 2b -0.07695456 0.06391272 -0.01123457
22 2b20 a 20 -0.01321814 -0.02620480 -0.07585532
22 2a20 b 20 0.01321814 0.02620480 0.07585532
22 2bba a 20 -0.07023950 0.06004701 -0.00198822
22 2aab b 20 -0.07023950 0.06004701 -0.00198822
2a 22ab 2 b0 -0.04810764 -0.06042533 0.06417758
2b 22ba 2 a0 -0.04810764 -0.06042533 0.06417758
a2 2220 2 b0 -0.01377740 0.06391271 -0.02833549
b2 2220 2 a0 0.01377740 -0.06391271 0.02833549
a2 2ba0 2 2b -0.01130532 -0.06391271 -0.00881942
b2 2ab0 2 2a -0.01130532 -0.06391271 -0.00881942
22 b220 a 20 0.05123383 -0.06381225 -0.01801952
22 a220 b 20 -0.05123383 0.06381225 0.01801952
22 b200 a 22 -0.02302460 0.06381225 0.03684884
22 a200 b 22 0.02302460 -0.06381225 -0.03684884
2a b2b0 2 2a -0.02482654 -0.06381225 0.01325096
2b a2a0 2 2b -0.02482654 -0.06381225 0.01325096
2b a2b0 2 2a 0.04943189 0.06381225 -0.04161740
2a b2a0 2 2b 0.04943189 0.06381225 -0.04161740
22 220b a ba 0.01887734 -0.06042533 -0.05355109
22 220a b ab 0.01887734 -0.06042533 -0.05355109
22 2bab a 20 0.05504887 -0.06042533 -0.02022530
22 2aba b 20 0.05504887 -0.06042533 -0.02022530
2a 2b0b 2 2a -0.02581857 -0.06042533 0.00959881
2b 2a0a 2 2b -0.02581857 -0.06042533 0.00959881
a2 2020 2 2b 0.01931414 0.00538487 0.06006725
b2 2020 2 2a -0.01931414 -0.00538487 -0.06006725
2a 2b0a 2 2b 0.03200972 0.06004701 -0.05492226
2b 2a0b 2 2a 0.03200972 0.06004701 -0.05492226
2a 22ba 2 b0 0.00433203 0.06004700 -0.03570212
2b 22ab 2 a0 0.00433203 0.06004700 -0.03570212
22 2b00 a 22 -0.05990601 0.01726374 -0.00516993
22 2a00 b 22 0.05990601 -0.01726374 0.00516993
a2 b2b0 2 2a 0.00990728 -0.01242772 -0.05657980
b2 a2a0 2 2b 0.00990728 -0.01242772 -0.05657980
a2 b2a0 2 2b -0.00990728 -0.01242772 0.05657980
b2 a2b0 2 2a -0.00990728 -0.01242772 0.05657980
a2 22ab 2 b0 0.01554022 0.01536801 -0.05368064
b2 22ba 2 a0 0.01554022 0.01536801 -0.05368064
a2 2b0b 2 2a 0.01554022 -0.01536801 -0.05368063
b2 2a0a 2 2b 0.01554022 -0.01536801 -0.05368063
22 22b0 a 02 -0.05316335 0.03885422 -0.01354897
22 22a0 b 02 0.05316335 -0.03885422 0.01354897
22 220b a ab -0.05277510 0.00037832 -0.03906152
22 220a b ba -0.05277510 0.00037832 -0.03906152
Energy: -278.65240207 -278.63733348 -278.56009368
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 * 48.39 10.89 37.37 0.01
REAL TIME * 56.14 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: 6
Maximum number of spin couplings: 42
Reference space: 426 conf 672 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 55260 conf 245556 CSFs
N-2 el internal: 39753 conf 295686 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: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 3.67 sec, npass= 1 Memory used: 5.58 MW
Number of p-space configurations: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.86382371
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 245556
Number of internal configurations: 16822
Number of singly external configurations: 19623142
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23862040
Total number of uncontracted configurations: 4005119812
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.49D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79826879
Zeroth-order valence energy: -22.54751134
Zeroth-order total energy: -146.23805358
First-order energy: -132.62577013
Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 0.62 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.06982112 -0.02094634 -278.88477004 -0.02094634 -0.90491671 0.70D-01 0.17D+00 9.79
2 1 1 1.23776894 -0.97723071 -279.84105442 -0.95628437 0.00113178 0.17D-03 0.11D-03 38.39
3 1 1 1.23748065 -0.97781607 -279.84163977 -0.00058535 -0.00052492 0.16D-05 0.26D-06 67.02
4 1 1 1.23755059 -0.97784060 -279.84166430 -0.00002453 0.00000756 0.15D-07 0.35D-08 95.58
5 1 1 1.23754811 -0.97783986 -279.84166357 0.00000073 -0.00000289 0.22D-09 0.28D-10 124.22
6 1 1 1.23754846 -0.97783997 -279.84166367 -0.00000010 0.00000009 0.40D-11 0.47D-12 152.75
Energies without level shift correction:
6 1 1 1.23754846 -0.90657543 -279.77039914
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00402401 0.00180702
Space S -0.17633559 0.06894270
Space P -0.72621584 0.16679874
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.5%
S 7.4% 6.0%
P 0.1% 79.4% 0.5%
Initialization: 4.0%
Other: 1.0%
Total CPU: 152.8 seconds
=====================================
gnormi= 1.00180702 gnorms= 0.06894270 gnormp= 0.16679874 gnorm= 1.23754846
ecorri= -0.00402401 ecorrs= -0.17633559 ecorrp= -0.72621584 ecorr= -0.97783997
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9266001
22222222//022222\\ 0.1658558
222222222002222202 -0.1385672
222222220202222220 -0.1385667
2222222/20/22222\\ 0.1101710
2222222/\/\2222220 0.1072507
2222222220022222/\ 0.1028880
22222222/\02222220 -0.1028878
22222222/\022222/\ -0.0756938
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 0.00180702 -0.00402400 0.96915928
Singles 0.06894270 -0.17633557 -0.38039411
Pairs 0.16679874 -0.72621583 -1.56660514
Total 1.23754846 -0.90657540 -0.97783997
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.86382371
Nuclear energy 212.10772655
Kinetic energy 279.08285254
One electron energy -797.00563330
Two electron energy 305.05624308
Virial quotient -1.00271895
Correlation energy -0.97783997
!RSPT2 STATE 1.1 Energy -279.841663673474
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000024
Dipole moment /Debye 0.00000000 0.00000000 0.00000061
!RSPT expec <1.1|H|1.1> -279.663925424282
Correlation energy -0.99016461
!RSPT3 STATE 1.1 Energy -279.853988319115
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 * 706.11 657.71 10.89 37.37 0.01
REAL TIME * 721.89 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: 2 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 382 conf 620 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54486 conf 244404 CSFs
N-2 el internal: 36435 conf 292625 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: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 20
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -278.56009368
2 -278.65240207
1 -278.66549089
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 244404
Number of internal configurations: 16570
Number of singly external configurations: 19518049
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23756695
Total number of uncontracted configurations: 3964363539
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.56D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79826879
Zeroth-order valence energy: -21.34910218
Zeroth-order total energy: -145.03964441
First-order energy: -133.52044926
Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 0.60 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.09826165 -0.02947849 -278.58957217 -0.02947849 -0.93845462 0.98D-01 0.17D+00 15.11
2 1 3 1.27564910 -1.02165616 -279.58174983 -0.99217766 0.00218965 0.50D-03 0.11D-03 43.59
3 1 3 1.27611600 -1.02269543 -279.58278910 -0.00103927 -0.00065989 0.57D-04 0.56D-06 72.15
4 1 3 1.27649659 -1.02282581 -279.58291949 -0.00013038 0.00000960 0.12D-04 0.45D-07 100.75
5 1 3 1.27670785 -1.02289220 -279.58298587 -0.00006639 -0.00001152 0.51D-05 0.76D-08 129.23
6 1 3 1.27682149 -1.02292734 -279.58302101 -0.00003514 -0.00000235 0.18D-05 0.34D-08 157.90
7 1 3 1.27689539 -1.02294989 -279.58304356 -0.00002255 -0.00000187 0.68D-06 0.11D-08 186.54
8 1 3 1.27693982 -1.02296336 -279.58305704 -0.00001347 -0.00000099 0.25D-06 0.45D-09 214.92
9 1 3 1.27696739 -1.02297169 -279.58306537 -0.00000833 -0.00000063 0.96D-07 0.17D-09 243.06
10 1 3 1.27698430 -1.02297678 -279.58307046 -0.00000509 -0.00000038 0.36D-07 0.63D-10 271.63
11 1 3 1.27699475 -1.02297992 -279.58307360 -0.00000314 -0.00000023 0.14D-07 0.24D-10 300.20
12 1 3 1.27700117 -1.02298185 -279.58307553 -0.00000193 -0.00000014 0.54D-08 0.91D-11 328.68
13 1 3 1.27700513 -1.02298304 -279.58307672 -0.00000119 -0.00000009 0.21D-08 0.35D-11 356.85
14 1 3 1.27700756 -1.02298377 -279.58307745 -0.00000073 -0.00000005 0.84D-09 0.14D-11 385.10
15 1 3 1.27700906 -1.02298422 -279.58307790 -0.00000045 -0.00000003 0.35D-09 0.54D-12 413.49
Energies without level shift correction:
15 1 3 1.27700906 -0.93988150 -279.49997518
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00548652 0.00573174
Space S -0.19755437 0.09791672
Space P -0.73684061 0.17336061
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.1%
S 7.2% 6.2%
P 0.0% 81.7% 0.5%
Initialization: 0.3%
Other: 1.0%
Total CPU: 413.5 seconds
=====================================
gnormi= 1.00573174 gnorms= 0.09791672 gnormp= 0.17336061 gnorm= 1.27700906
ecorri= -0.00548652 ecorrs= -0.19755437 ecorrp= -0.73684061 ecorr= -1.02298422
Reference coefficients greater than 0.0500000
=============================================
22222/222\02222220 0.7545802
22222222//02222\2\ 0.3593892
222222/2\202222220 0.1792079
222222/22/022222\\ 0.1500099
222222/2\/\2222220 0.1461626
222222/220\2222220 -0.1438049
222222/22\022222/\ -0.1184342
22222222/0/2222\2\ -0.1111606
222222222202222/\0 0.1063336
222222222002222/2\ -0.0976401
222222/22\02222220 0.0976400
22222/22\/\2222220 0.0962318
2222222//202222\2\ -0.0861394
22222/222\02222202 -0.0849499
22222/2\2202222220 0.0800127
22222/2\2002222222 -0.0800121
222222222//2222\\0 -0.0784995
22222/2220/22222\\ -0.0737034
2222222/2/02222\2\ -0.0720867
2222222/2/02222\\2 -0.0691642
222222/2/\\2222220 0.0676537
22222/2220\22222/\ -0.0648059
222222/2\002222222 -0.0646226
222222222/\2222/\0 -0.0645214
22222/2/2\/22222\\ -0.0583344
222222220//2222\2\ -0.0560070
222222/\2202222220 0.0521168
222222/220\2222202 0.0519520
RESULTS FOR STATE 3.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00573174 -0.00548652 1.01104090
Singles 0.09791672 -0.19755432 -0.43004353
Pairs 0.17336061 -0.73684060 -1.60398159
Total 1.27700906 -0.93988144 -1.02298422
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.56009368
Nuclear energy 212.10772655
Kinetic energy 279.23987696
One electron energy -796.76576151
Two electron energy 305.07495706
Virial quotient -1.00122905
Correlation energy -1.02298422
!RSPT2 STATE 3.2 Energy -279.583077895889
Properties without orbital relaxation:
!RSPT2 STATE 3.2 Dipole moment 0.00000000 0.00000000 0.04573637
Dipole moment /Debye 0.00000000 0.00000000 0.11624263
!RSPT expec <3.2|H|3.2> -279.346085742790
Correlation energy -1.00371899
!RSPT3 STATE 3.2 Energy -279.563812667215
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 * 1622.82 916.71 657.71 10.89 37.37 0.01
REAL TIME * 1650.63 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: 4 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 364 conf 608 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54000 conf 243756 CSFs
N-2 el internal: 35002 conf 290551 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: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 19
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -278.56009368
2 -278.63733348
1 -278.65240207
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 243756
Number of internal configurations: 16518
Number of singly external configurations: 19450542
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23689136
Total number of uncontracted configurations: 3935264494
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.56D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79826879
Zeroth-order valence energy: -21.34910208
Zeroth-order total energy: -145.03964432
First-order energy: -133.52044936
Diagonal Coupling coefficients finished. Storage:13689049 words, CPU-Time: 0.58 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 874742 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 1.09826930 -0.02948079 -278.58957447 -0.02948079 -0.93845292 0.98D-01 0.17D+00 15.14
2 1 3 1.27554775 -1.02160528 -279.58169895 -0.99212449 0.00220468 0.49D-03 0.11D-03 43.57
3 1 3 1.27599390 -1.02263892 -279.58273259 -0.00103364 -0.00066594 0.57D-04 0.54D-06 71.88
4 1 3 1.27636793 -1.02276723 -279.58286091 -0.00012832 0.00000983 0.12D-04 0.45D-07 99.78
5 1 3 1.27657711 -1.02283297 -279.58292664 -0.00006573 -0.00001151 0.50D-05 0.79D-08 127.77
6 1 3 1.27668943 -1.02286769 -279.58296136 -0.00003472 -0.00000235 0.17D-05 0.34D-08 155.76
7 1 3 1.27676200 -1.02288983 -279.58298351 -0.00002214 -0.00000185 0.66D-06 0.11D-08 183.61
8 1 3 1.27680545 -1.02290300 -279.58299668 -0.00001317 -0.00000098 0.24D-06 0.44D-09 211.75
9 1 3 1.27683230 -1.02291112 -279.58300479 -0.00000811 -0.00000062 0.92D-07 0.16D-09 239.81
10 1 3 1.27684867 -1.02291605 -279.58300972 -0.00000493 -0.00000037 0.34D-07 0.61D-10 267.79
11 1 3 1.27685874 -1.02291907 -279.58301275 -0.00000302 -0.00000023 0.13D-07 0.23D-10 295.81
12 1 3 1.27686488 -1.02292092 -279.58301459 -0.00000185 -0.00000014 0.50D-08 0.86D-11 323.83
13 1 3 1.27686865 -1.02292205 -279.58301572 -0.00000113 -0.00000008 0.19D-08 0.33D-11 352.52
14 1 3 1.27687095 -1.02292274 -279.58301641 -0.00000069 -0.00000005 0.76D-09 0.13D-11 381.07
15 1 3 1.27687236 -1.02292316 -279.58301684 -0.00000042 -0.00000003 0.31D-09 0.50D-12 408.96
Energies without level shift correction:
15 1 3 1.27687236 -0.93986145 -279.49995513
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00548155 0.00563464
Space S -0.19755306 0.09789201
Space P -0.73682684 0.17334571
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.1%
S 7.2% 6.3%
P 0.0% 81.6% 0.5%
Initialization: 0.3%
Other: 1.0%
Total CPU: 409.0 seconds
=====================================
gnormi= 1.00563464 gnorms= 0.09789201 gnormp= 0.17334571 gnorm= 1.27687236
ecorri= -0.00548155 ecorrs= -0.19755306 ecorrp= -0.73682684 ecorr= -1.02292316
Reference coefficients greater than 0.0500000
=============================================
22222/22200222222\ 0.7545802
222222/220022222\2 0.2782388
222222222/02222/\\ 0.2381012
222222/2/\0222222\ -0.1775722
222222/222022222\0 -0.1636537
2222222220/2222/\\ -0.1604073
2222222220/2222\20 -0.1438048
22222/2\2/0222222\ -0.1131546
222222/22/\22222\0 -0.1111606
22222222/202222\20 -0.1072817
222222222/02222\20 -0.0976401
222222/2200222222\ -0.0976400
22222/22\0/222222\ -0.0962319
22222/222/\22222\0 0.0929752
22222/22020222222\ -0.0849498
222222/\2/022222\2 -0.0788457
222222/2/0\222222\ -0.0784995
222222/2\/0222222\ 0.0693553
222222222/02222\/\ 0.0675751
222222/2\0/222222\ 0.0645214
22222222//\2222/\\ 0.0642577
222222/\/20222222\ -0.0627817
22222/2/\/\222222\ 0.0570732
222222/\2/0222222\ 0.0548720
2222222/2002222\22 0.0521170
RESULTS FOR STATE 3.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00563464 -0.00548155 1.01099111
Singles 0.09789201 -0.19755301 -0.43002418
Pairs 0.17334571 -0.73682684 -1.60389009
Total 1.27687236 -0.93986140 -1.02292316
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.56009368
Nuclear energy 212.10772655
Kinetic energy 279.24000959
One electron energy -796.76575595
Two electron energy 305.07501256
Virial quotient -1.00122836
Correlation energy -1.02292316
!RSPT2 STATE 3.4 Energy -279.583016836605
Properties without orbital relaxation:
!RSPT2 STATE 3.4 Dipole moment 0.00000000 0.00000000 -0.04480423
Dipole moment /Debye 0.00000000 0.00000000 -0.11387354
!RSPT expec <3.4|H|3.4> -279.346182548020
Correlation energy -1.00373515
!RSPT3 STATE 3.4 Energy -279.563828827683
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 * 2532.58 909.75 916.71 657.71 10.89 37.37 0.01
REAL TIME * 2574.30 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: 6
Maximum number of spin couplings: 42
Reference space: 426 conf 672 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 55260 conf 245556 CSFs
N-2 el internal: 39753 conf 295686 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: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.86382371
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 245556
Number of internal configurations: 16822
Number of singly external configurations: 19623142
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23862040
Total number of uncontracted configurations: 4005119812
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.49D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79826879
Zeroth-order valence energy: -15.17582092
Zeroth-order total energy: -138.86636315
First-order energy: -139.99746055
Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 0.62 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.06527258 -0.01958178 -278.88340548 -0.01958178 -0.89881864 0.65D-01 0.17D+00 4.78
2 1 1 1.23252672 -0.96978546 -279.83360916 -0.95020368 0.00095723 0.13D-03 0.10D-03 33.42
3 1 1 1.23225998 -0.97031635 -279.83414005 -0.00053089 -0.00047771 0.11D-05 0.19D-06 61.98
4 1 1 1.23232341 -0.97033821 -279.83416192 -0.00002186 0.00000473 0.71D-08 0.24D-08 90.21
5 1 1 1.23232135 -0.97033760 -279.83416130 0.00000061 -0.00000235 0.82D-10 0.13D-10 118.75
6 1 1 1.23232161 -0.97033767 -279.83416138 -0.00000008 0.00000004 0.93D-12 0.19D-12 147.34
Energies without level shift correction:
6 1 1 1.23232161 -0.90064119 -279.76446489
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00391654 0.00169900
Space S -0.17184833 0.06467428
Space P -0.72487632 0.16594833
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.5%
S 7.7% 6.2%
P 0.1% 82.0% 0.5%
Initialization: 0.8%
Other: 1.0%
Total CPU: 147.3 seconds
=====================================
gnormi= 1.00169900 gnorms= 0.06467428 gnormp= 0.16594833 gnorm= 1.23232161
ecorri= -0.00391654 ecorrs= -0.17184833 ecorrp= -0.72487632 ecorr= -0.97033767
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9266001
22222222//022222\\ 0.1658558
222222222002222202 -0.1385672
222222220202222220 -0.1385667
2222222/20/22222\\ 0.1101710
2222222/\/\2222220 0.1072507
2222222220022222/\ 0.1028880
22222222/\02222220 -0.1028878
22222222/\022222/\ -0.0756938
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 0.00169900 -0.00391654 0.96189840
Singles 0.06467428 -0.17184832 -0.37029376
Pairs 0.16594833 -0.72487631 -1.56194232
Total 1.23232161 -0.90064117 -0.97033767
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.86382371
Nuclear energy 212.10772655
Kinetic energy 279.08800583
One electron energy -797.00843211
Two electron energy 305.06654418
Virial quotient -1.00267355
Correlation energy -0.97033767
!RSPT2 STATE 1.1 Energy -279.834161377570
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000024
Dipole moment /Debye 0.00000000 0.00000000 0.00000061
!RSPT expec <1.1|H|1.1> -279.667188396788
Correlation energy -0.99000365
!RSPT3 STATE 1.1 Energy -279.853827352965
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 * 3192.80 660.23 909.75 916.71 657.71 10.89 37.37 0.01
REAL TIME * 3241.68 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: 2 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 382 conf 620 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54486 conf 244404 CSFs
N-2 el internal: 36435 conf 292625 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: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 20
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -278.56009368
2 -278.65240207
1 -278.66549089
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 244404
Number of internal configurations: 16570
Number of singly external configurations: 19518049
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23756695
Total number of uncontracted configurations: 3964363539
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.56D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79826879
Zeroth-order valence energy: -14.37548236
Zeroth-order total energy: -138.06602459
First-order energy: -140.49406908
Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 0.60 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.07493460 -0.02248038 -278.58257405 -0.02248038 -0.91481335 0.75D-01 0.17D+00 15.19
2 1 3 1.24603096 -0.98892695 -279.54902062 -0.96644657 0.00171224 0.18D-03 0.84D-04 44.15
3 1 3 1.24524225 -0.98929829 -279.54939197 -0.00037135 -0.00044625 0.15D-05 0.26D-06 73.32
4 1 3 1.24532822 -0.98932722 -279.54942090 -0.00002893 0.00000755 0.14D-07 0.26D-08 102.46
5 1 3 1.24532717 -0.98932693 -279.54942061 0.00000029 -0.00000247 0.20D-09 0.25D-10 131.25
6 1 3 1.24532763 -0.98932707 -279.54942074 -0.00000014 0.00000006 0.33D-11 0.33D-12 159.90
Energies without level shift correction:
6 1 3 1.24532763 -0.91572878 -279.47582246
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00442327 0.00244013
Space S -0.18104065 0.07363949
Space P -0.73026486 0.16924800
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 8.0%
S 7.1% 5.8%
P 0.1% 76.8% 0.5%
Initialization: 0.7%
Other: 1.0%
Total CPU: 159.9 seconds
=====================================
gnormi= 1.00244013 gnorms= 0.07363949 gnormp= 0.16924800 gnorm= 1.24532763
ecorri= -0.00442327 ecorrs= -0.18104065 ecorrp= -0.73026486 ecorr= -0.98932707
Reference coefficients greater than 0.0500000
=============================================
22222/222\02222220 0.7545802
22222222//02222\2\ 0.3593892
222222/2\202222220 0.1792079
222222/22/022222\\ 0.1500099
222222/2\/\2222220 0.1461626
222222/220\2222220 -0.1438049
222222/22\022222/\ -0.1184342
22222222/0/2222\2\ -0.1111606
222222222202222/\0 0.1063336
222222222002222/2\ -0.0976401
222222/22\02222220 0.0976400
22222/22\/\2222220 0.0962318
2222222//202222\2\ -0.0861394
22222/222\02222202 -0.0849499
22222/2\2202222220 0.0800127
22222/2\2002222222 -0.0800121
222222222//2222\\0 -0.0784995
22222/2220/22222\\ -0.0737034
2222222/2/02222\2\ -0.0720867
2222222/2/02222\\2 -0.0691642
222222/2/\\2222220 0.0676537
22222/2220\22222/\ -0.0648059
222222/2\002222222 -0.0646226
222222222/\2222/\0 -0.0645214
22222/2/2\/22222\\ -0.0583344
222222220//2222\2\ -0.0560070
222222/\2202222220 0.0521168
222222/220\2222202 0.0519520
RESULTS FOR STATE 3.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00244013 -0.00442327 0.97976950
Singles 0.07363949 -0.18104063 -0.39118222
Pairs 0.16924800 -0.73026485 -1.57791435
Total 1.24532763 -0.91572875 -0.98932707
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.56009368
Nuclear energy 212.10772655
Kinetic energy 279.26629622
One electron energy -796.86929409
Two electron energy 305.21214679
Virial quotient -1.00101382
Correlation energy -0.98932707
!RSPT2 STATE 3.2 Energy -279.549420744007
Properties without orbital relaxation:
!RSPT2 STATE 3.2 Dipole moment 0.00000000 0.00000000 0.06316409
Dipole moment /Debye 0.00000000 0.00000000 0.16053659
!RSPT expec <3.2|H|3.2> -279.365109455629
Correlation energy -1.00250837
!RSPT3 STATE 3.2 Energy -279.562602046370
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 * 3860.22 667.42 660.23 909.75 916.71 657.71 10.89 37.37 0.01
REAL TIME * 3915.74 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: 4 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 364 conf 608 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54000 conf 243756 CSFs
N-2 el internal: 35002 conf 290551 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: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 19
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -278.56009368
2 -278.63733348
1 -278.65240207
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 243756
Number of internal configurations: 16518
Number of singly external configurations: 19450542
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23689136
Total number of uncontracted configurations: 3935264494
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.56D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79826879
Zeroth-order valence energy: -14.37548227
Zeroth-order total energy: -138.06602451
First-order energy: -140.49406917
Diagonal Coupling coefficients finished. Storage:13689049 words, CPU-Time: 0.58 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 874742 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 1.07493505 -0.02248052 -278.58257419 -0.02248052 -0.91480431 0.75D-01 0.17D+00 14.84
2 1 3 1.24602396 -0.98891834 -279.54901201 -0.96643782 0.00171523 0.18D-03 0.83D-04 44.01
3 1 3 1.24524149 -0.98929335 -279.54938703 -0.00037502 -0.00045161 0.15D-05 0.25D-06 73.23
4 1 3 1.24532481 -0.98932150 -279.54941518 -0.00002815 0.00000765 0.14D-07 0.26D-08 101.58
5 1 3 1.24532421 -0.98932135 -279.54941502 0.00000016 -0.00000252 0.20D-09 0.23D-10 130.15
6 1 3 1.24532464 -0.98932148 -279.54941515 -0.00000013 0.00000006 0.32D-11 0.30D-12 158.53
Energies without level shift correction:
6 1 3 1.24532464 -0.91572409 -279.47581776
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00442365 0.00244145
Space S -0.18104607 0.07364664
Space P -0.73025436 0.16923655
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 7.8%
S 7.1% 5.9%
P 0.1% 76.9% 0.5%
Initialization: 0.7%
Other: 1.0%
Total CPU: 158.5 seconds
=====================================
gnormi= 1.00244145 gnorms= 0.07364664 gnormp= 0.16923655 gnorm= 1.24532464
ecorri= -0.00442365 ecorrs= -0.18104607 ecorrp= -0.73025436 ecorr= -0.98932148
Reference coefficients greater than 0.0500000
=============================================
22222/22200222222\ 0.7545802
222222/220022222\2 0.2782388
222222222/02222/\\ 0.2381012
222222/2/\0222222\ -0.1775722
222222/222022222\0 -0.1636537
2222222220/2222/\\ -0.1604073
2222222220/2222\20 -0.1438048
22222/2\2/0222222\ -0.1131546
222222/22/\22222\0 -0.1111606
22222222/202222\20 -0.1072817
222222222/02222\20 -0.0976401
222222/2200222222\ -0.0976400
22222/22\0/222222\ -0.0962319
22222/222/\22222\0 0.0929752
22222/22020222222\ -0.0849498
222222/\2/022222\2 -0.0788457
222222/2/0\222222\ -0.0784995
222222/2\/0222222\ 0.0693553
222222222/02222\/\ 0.0675751
222222/2\0/222222\ 0.0645214
22222222//\2222/\\ 0.0642577
222222/\/20222222\ -0.0627817
22222/2/\/\222222\ 0.0570732
222222/\2/0222222\ 0.0548720
2222222/2002222\22 0.0521170
RESULTS FOR STATE 3.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00244145 -0.00442365 0.97976308
Singles 0.07364664 -0.18104605 -0.39119372
Pairs 0.16923655 -0.73025435 -1.57789084
Total 1.24532464 -0.91572405 -0.98932148
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.56009368
Nuclear energy 212.10772655
Kinetic energy 279.26621898
One electron energy -796.86916769
Two electron energy 305.21202598
Virial quotient -1.00101407
Correlation energy -0.98932148
!RSPT2 STATE 3.4 Energy -279.549415154207
Properties without orbital relaxation:
!RSPT2 STATE 3.4 Dipole moment 0.00000000 0.00000000 -0.06422325
Dipole moment /Debye 0.00000000 0.00000000 -0.16322854
!RSPT expec <3.4|H|3.4> -279.365116663898
Correlation energy -1.00251494
!RSPT3 STATE 3.4 Energy -279.562608619501
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 * 4525.23 665.01 667.42 660.23 909.75 916.71 657.71 10.89 37.37 0.01
REAL TIME * 4587.51 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -279.562608619501
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
-279.56260862 -279.56260205 -279.85382735 -279.56382883 -279.56381267 -279.85398832 -278.56009368
**********************************************************************************************************************************
Molpro calculation terminated
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