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CASPT3/Data/archive/acrolein_cas6pt3_avtz_S0min_sa4_3As.out

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data Martial
2022-03-16 12:56:46 +01:00
Working directory : /state/partition1/1203524/molpro.ZhCTGq5HKx/
Global scratch directory : /state/partition1/1203524/molpro.ZhCTGq5HKx/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1203524/molpro.ZhCTGq5HKx/
id : irsamc
Nodes nprocs
compute-14-5.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= 0.00 sec
***,acrolein, CASPT3(6,6)/aug-cc-pVTZ 1A',1A'',2A'',3A'' calculation
memory,2000,m
file,2,acrolein_sa4cas6_avtz_as.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
8
CC3/aug-cc-pVTZ S0 optimised geometry
C -1.11645072 -0.68348783 0.00000000
C 1.20647847 0.83714564 0.00000000
C 3.46831059 -0.28872636 0.00000000
O -3.23666415 0.19187203 0.00000000
H -0.80613858 -2.74747338 0.00000000
H 0.98699813 2.86613511 0.00000000
H 5.20930864 0.77443560 0.00000000
H 3.60951559 -2.33000749 0.00000000}
BASIS=AVTZ
INT
{MULTI
occ,13,5
closed,12,0
wf,30,1,0
wf,30,2,0
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,30,1,0}
{RS3,shift=0.3
wf,30,2,0}
{RS3,shift=0.3
wf,30,2,0
state,1,2}
{RS3,shift=0.3
wf,30,2,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,30,1,0}
{RS3,shift=0.3,ipea=0.25
wf,30,2,0}
{RS3,shift=0.3,ipea=0.25
wf,30,2,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,30,2,0
state,1,3}
Commands initialized (810), CPU time= 0.00 sec, 661 directives.
Default parameters read. Elapsed time= 0.11 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * acrolein, CASPT3(6,6)/aug-cc-pVTZ 1A',1A'',2A'',3A'' calculation
64 bit serial version DATE: 11-Mar-22 TIME: 14:49:40
**********************************************************************************************************************************
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 acrolein_sa4cas6_avtz_as.wfu assigned. Implementation=df Size= 19.41 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 = 30.00000000
_PROGRAM = MULTI
_DMX(1:4) = 1.11848313 0.33740760 0.32451493 0.45389491
_DMY(1:4) = -0.26573084 -0.21408354 -0.11464206 0.81129019
_DMZ(2:4) = 0.00000000 0.00000000 0.00000000
_DMX_SCF = 1.47962598
_DMY_SCF = -0.34555898
_DMZ_SCF = 0.00000000
_HOMO = 2.20000000
_EHOMO = -0.40189805
_LUMO = 14.10000000
_ELUMO = 0.02442381
_ENERGY(1:4) = -190.87589468 -190.74807064 -190.62746778 -190.58699589
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 103.18865130
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2140.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 11-Sep-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/ACROLEIN/molpro.xml
_PGROUP = Cs
_TIME = 22:06:16
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:4) = -9.20336889 -9.20336889 -9.20336889 -9.20336889
_DMY_CC(1:4) = 0.67140921 0.67140921 0.67140921 0.67140921
_DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMX_NUC(1:4) = 4.45640062 4.45640062 4.45640062 4.45640062
_DMY_NUC(1:4) = -0.71234522 -0.71234522 -0.71234522 -0.71234522
_DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_TRDMX(1:6) = -0.00000000 -0.00000000 -0.25343113 -0.00000000 -0.20992959 -0.08805733
_TRDMY(1:6) = -0.00000000 -0.00000000 -0.11257492 -0.00000000 -0.10472553 0.36802619
_TRDMZ(1:6) = -0.00537491 0.05727477 -0.00000000 0.05523503 -0.00000000 -0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.12 0.01
REAL TIME * 0.24 SEC
DISK USED * 30.89 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 O S aug-cc-pVTZ selected for orbital group 2
Library entry O P aug-cc-pVTZ selected for orbital group 2
Library entry O D aug-cc-pVTZ selected for orbital group 2
Library entry O 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 Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 -1.116450720 -0.683487830 0.000000000
2 C 6.00 1.206478470 0.837145640 0.000000000
3 C 6.00 3.468310590 -0.288726360 0.000000000
4 O 8.00 -3.236664150 0.191872030 0.000000000
5 H 1.00 -0.806138580 -2.747473380 0.000000000
6 H 1.00 0.986998130 2.866135110 0.000000000
7 H 1.00 5.209308640 0.774435600 0.000000000
8 H 1.00 3.609515590 -2.330007490 0.000000000
Bond lengths in Bohr (Angstrom)
1-2 2.776387252 1-4 2.293809032 1-5 2.087182305 2-3 2.526553443 2-6 2.040825786
( 1.469200862) ( 1.213831466) ( 1.104489311) ( 1.336994504) ( 1.079958497)
3-7 2.039947932 3-8 2.046159208
( 1.079493957) ( 1.082780823)
Bond angles
1-2-3 120.32774094 1-2-6 117.03571102 2-1-4 124.35651215 2-1-5 114.65936093
2-3-7 122.12641805 2-3-8 120.41985516 3-2-6 122.63654804 4-1-5 120.98412691
7-3-8 117.45372679
NUCLEAR CHARGE: 30
NUMBER OF PRIMITIVE AOS: 376
NUMBER OF SYMMETRY AOS: 332
NUMBER OF CONTRACTIONS: 276 ( 184A' + 92A" )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" )
NUMBER OF VALENCE ORBITALS: 20 ( 16A' + 4A" )
NUCLEAR REPULSION ENERGY 103.18865130
Eigenvalues of metric
1 0.756E-05 0.118E-04 0.202E-04 0.287E-04 0.292E-04 0.359E-04 0.768E-04 0.824E-04
2 0.902E-03 0.119E-02 0.258E-02 0.282E-02 0.446E-02 0.460E-02 0.532E-02 0.698E-02
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
1909.195 MB (compressed) written to integral file ( 57.4%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 372436171. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 415754931. AND WROTE 361247099. INTEGRALS IN 1048 RECORDS. CPU TIME: 4.40 SEC, REAL TIME: 6.63 SEC
SORT2 READ 361247099. AND WROTE 372436171. INTEGRALS IN 7283 RECORDS. CPU TIME: 3.74 SEC, REAL TIME: 5.07 SEC
FILE SIZES: FILE 1: 1941.4 MBYTE, FILE 4: 4395.7 MBYTE, TOTAL: 6337.1 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1714.30 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 24.59 24.46 0.01
REAL TIME * 30.19 SEC
DISK USED * 5.92 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: 12 ( 12 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 100 (200 determinants, 400 intermediate states)
State symmetry 2
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=2
Number of states: 3
Number of CSFs: 75 (200 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.25000
Weight factors for state symmetry 2: 0.25000 0.25000 0.25000
Number of orbital rotations: 2670 ( 12 closed/active, 2052 closed/virtual, 0 active/active, 606 active/virtual )
Total number of variables: 3470
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 8 8 0 -190.70960725 -190.70960725 0.00000000 0.00000010 0.00000000 0.00000000 0.15E-05 5.95
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.24E-09)
Final energy: -190.70960725
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99836
2.1 2.00000 0.00000 1 1 s 1.00066
3.1 2.00000 0.00000 2 1 s 0.99499
4.1 2.00000 0.00000 3 1 s 0.99508
5.1 2.00000 0.00000 1 2 s 0.40542 4 2 s 0.83212
6.1 2.00000 0.00000 1 2 s 0.26152 2 2 s 0.64532 3 2 s 0.54092
7.1 2.00000 0.00000 1 2 s -0.55758 2 1 px 0.32043 3 2 s 0.50779 4 2 s 0.33588
4 1 px -0.25405 5 1 s -0.27701 7 1 s 0.28359
8.1 2.00000 0.00000 1 2 s -0.29056 1 1 py 0.27581 2 2 s 0.43368 3 2 s -0.30741
5 1 s -0.36638 6 1 s 0.40755 8 1 s -0.30928
9.1 2.00000 0.00000 1 1 px -0.41846 1 1 py 0.30148 2 1 py 0.25368 4 1 px 0.60723
5 1 s -0.33086
10.1 2.00000 0.00000 1 1 py 0.46990 2 1 px -0.40575 3 1 py -0.42667 5 1 s -0.41775
8 1 s 0.44548 8 3 s -0.25861
11.1 2.00000 0.00000 2 1 px 0.39461 2 1 py -0.33625 3 1 px -0.61036 4 1 px 0.25003
6 1 s -0.31982 7 1 s -0.52195
12.1 2.00000 0.00000 2 1 py -0.42372 3 1 py 0.48236 6 1 s -0.51579 6 3 s 0.25386
7 1 s 0.42591 8 1 s -0.53035
13.1 1.00000 0.00000 4 1 px 0.35835 4 1 py 0.87368 5 1 s 0.27633 6 3 s 0.34933
7 3 s -0.25394
1.2 1.00000 0.00000 1 1 pz 0.43542 4 1 pz 0.78983
2.2 1.00000 0.00000 2 1 pz 0.59287 3 1 pz 0.51836 4 1 pz -0.27871
3.2 1.00000 0.00000 1 1 pz -0.65448 3 1 pz 0.56337 4 1 pz 0.46853
4.2 1.00000 0.00000 1 4 pz 1.23243 2 1 pz -0.47510 2 4 pz -0.48369 3 4 pz 0.48122
5.2 1.00000 0.00000 1 1 pz 0.59840 1 4 pz -0.72992 2 1 pz -0.58886 3 1 pz 0.53667
CI Coefficients of symmetry 1
=============================
2 22000 0.87882571
2 b2a00 0.19651773
2 a2b00 -0.19651773
2 2ab00 0.18332666
2 2ba00 -0.18332666
2 02200 -0.13148037
2 20b0a 0.08608528
2 20a0b -0.08608528
2 20002 -0.07851914
2 20200 -0.06908063
2 02a0b 0.05799339
2 02b0a -0.05799339
2 a200b 0.05523145
2 b200a -0.05523145
2 200ba 0.05079240
2 200ab -0.05079240
Energy: -190.87589468
CI Coefficients of symmetry 2
=============================
b 22a00 0.67074040 -0.02084986 0.01798470
a 22b00 -0.67074040 0.02084986 -0.01798470
a 220b0 0.02796646 -0.37026353 -0.55338038
b 220a0 -0.02796646 0.37026353 0.55338038
b 2a200 0.07447548 0.41202409 -0.15892366
a 2b200 -0.07447548 -0.41202409 0.15892366
a 2200b 0.04851412 -0.34311804 0.37220662
b 2200a -0.04851412 0.34311804 -0.37220662
a 2b002 0.00370422 0.10286269 -0.02515235
b 2a002 -0.00370422 -0.10286269 0.02515235
b 2ab0a -0.10285913 -0.09865115 0.04549200
a 2ba0b -0.10285913 -0.09865115 0.04549200
b 202a0 0.02048583 -0.08753205 -0.06604438
a 202b0 -0.02048583 0.08753205 0.06604438
a 2020b -0.03764995 0.08570827 -0.06179934
b 2020a 0.03764995 -0.08570827 0.06179934
b 2ba0a 0.05555130 0.08050783 -0.02484128
a 2ab0b 0.05555130 0.08050783 -0.02484128
a b2200 0.07998671 -0.06422241 0.03526181
b a2200 -0.07998671 0.06422241 -0.03526181
b 2a0ba 0.00831577 0.07503406 -0.00319710
a 2b0ab 0.00831577 0.07503406 -0.00319710
b 2a0ab -0.00631971 -0.07202916 0.00689198
a 2b0ba -0.00631971 -0.07202916 0.00689198
a 2bab0 -0.05023606 -0.06681905 -0.00612921
b 2aba0 -0.05023606 -0.06681905 -0.00612921
a 2abb0 0.03445026 0.06555141 0.00083298
b 2baa0 0.03445026 0.06555141 0.00083298
b 20a02 -0.06423315 0.01385116 -0.02015225
a 20b02 0.06423315 -0.01385116 0.02015225
b 200a2 0.00042659 -0.00641521 -0.05554882
a 200b2 -0.00042659 0.00641521 0.05554882
b 2a020 -0.00945250 -0.05013017 0.02059047
a 2b020 0.00945250 0.05013017 -0.02059047
Energy: -190.74807064 -190.62746779 -190.58699586
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -190.875894684804
Nuclear energy 103.18865130
Kinetic energy 191.16310822
One electron energy -463.74952634
Two electron energy 169.68498036
Virial ratio 1.99849755
!MCSCF STATE 1.1 Dipole moment 1.11848316 -0.26573099 0.00000000
Dipole moment /Debye 2.84271443 -0.67537656 0.00000000
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -190.748070642604
Nuclear energy 103.18865130
Kinetic energy 191.11547998
One electron energy -463.28548609
Two electron energy 169.34876415
Virial ratio 1.99807755
!MCSCF STATE 1.2 Dipole moment 0.33740773 -0.21408363 0.00000000
Dipole moment /Debye 0.85754873 -0.54411067 0.00000000
Results for state 2.2
=====================
!MCSCF STATE 2.2 Energy -190.627467793201
Nuclear energy 103.18865130
Kinetic energy 191.24571573
One electron energy -462.88850738
Two electron energy 169.07238829
Virial ratio 1.99676726
!MCSCF STATE 2.2 Dipole moment 0.32451472 -0.11464144 0.00000000
Dipole moment /Debye 0.82478012 -0.29137039 0.00000000
Results for state 3.2
=====================
!MCSCF STATE 3.2 Energy -190.586995864309
Nuclear energy 103.18865130
Kinetic energy 189.67969205
One electron energy -458.11564420
Two electron energy 164.33999704
Virial ratio 2.00478335
!MCSCF STATE 3.2 Dipole moment 0.45388953 0.81129294 0.00000000
Dipole moment /Debye 1.15359655 2.06196592 0.00000000
State-averaged charge density matrix saved on record 2140.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1|DMX|1.1> 1.118483160639 au = 2.842714431416 Debye
!MCSCF expec <1.2|DMX|1.2> 0.337407725332 au = 0.857548726550 Debye
!MCSCF expec <2.2|DMX|2.2> 0.324514718958 au = 0.824780119408 Debye
!MCSCF expec <3.2|DMX|3.2> 0.453889530168 au = 1.153596552085 Debye
!MCSCF expec <1.1|DMY|1.1> -0.265730987280 au = -0.675376562651 Debye
!MCSCF expec <1.2|DMY|1.2> -0.214083629645 au = -0.544110671432 Debye
!MCSCF expec <2.2|DMY|2.2> -0.114641438670 au = -0.291370387695 Debye
!MCSCF expec <3.2|DMY|3.2> 0.811292944293 au = 2.061965921356 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMZ|1.2> -0.005374918519 au = -0.013660785409 Debye
!MCSCF trans <1.1|DMZ|2.2> 0.057274813134 au = 0.145568519564 Debye
!MCSCF trans <1.1|DMZ|3.2> 0.055234947833 au = 0.140384038713 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.67350 4 1 s 0.99836
2.1 2.00000 -11.33355 1 1 s 1.00066
3.1 2.00000 -11.26136 2 1 s 0.99499
4.1 2.00000 -11.25361 3 1 s 0.99508
5.1 2.00000 -1.47350 1 2 s 0.40542 4 2 s 0.83212
6.1 2.00000 -1.09125 1 2 s 0.26152 2 2 s 0.64532 3 2 s 0.54092
7.1 2.00000 -0.90253 1 2 s -0.55758 2 1 px 0.32043 3 2 s 0.50779 4 2 s 0.33588
4 1 px -0.25405 5 1 s -0.27701 7 1 s 0.28359
8.1 2.00000 -0.80219 1 2 s -0.29056 1 1 py 0.27581 2 2 s 0.43368 3 2 s -0.30741
5 1 s -0.36638 6 1 s 0.40755 8 1 s -0.30928
9.1 2.00000 -0.72638 1 1 px -0.41846 1 1 py 0.30148 2 1 py 0.25368 4 1 px 0.60723
5 1 s -0.33086
10.1 2.00000 -0.65900 1 1 py 0.46990 2 1 px -0.40575 3 1 py -0.42667 5 1 s -0.41775
8 1 s 0.44548 8 3 s -0.25861
11.1 2.00000 -0.62314 2 1 px 0.39461 2 1 py -0.33625 3 1 px -0.61036 4 1 px 0.25003
6 1 s -0.31982 7 1 s -0.52195
12.1 2.00000 -0.55297 2 1 py -0.42372 3 1 py 0.48236 6 1 s -0.51579 6 3 s 0.25386
7 1 s 0.42591 8 1 s -0.53036
13.1 1.24982 -0.34976 4 1 px 0.35835 4 1 py 0.87368 5 1 s 0.27633 6 3 s 0.34933
7 3 s -0.25394
1.2 1.94524 -0.62940 1 1 pz 0.41948 4 1 pz 0.79915
2.2 1.77788 -0.38729 2 1 pz 0.59737 3 1 pz 0.51270 4 1 pz -0.28397
3.2 0.56157 -0.02094 1 1 pz -0.63661 3 1 pz 0.58561 4 1 pz 0.44204
4.2 0.25602 0.07326 1 4 pz 1.39688 2 1 pz -0.27279 2 4 pz -0.52239 3 4 pz 0.53566
4 4 pz -0.26118
5.2 0.20947 0.19682 1 1 pz 0.63106 1 4 pz -0.30679 2 1 pz -0.69493 3 1 pz 0.54117
4 1 pz -0.26828
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
2 22000 0.86903093
2 b2a00 0.21431016
2 a2b00 -0.21431016
2 2ba00 -0.18568898
2 2ab00 0.18568898
2 02200 -0.11723265
2 20002 -0.09569049
2 20b0a 0.09564349
2 20a0b -0.09564349
2 b200a -0.07997835
2 a200b 0.07997835
2 20200 -0.07583337
2 02a0b 0.06548527
2 02b0a -0.06548527
Energy: -190.87589468
CI Coefficients of symmetry 2
=============================
b 22a00 0.66966720 -0.00937760 -0.00148736
a 22b00 -0.66966720 0.00937760 0.00148736
b 220a0 0.00182189 0.24476160 0.64288859
a 220b0 -0.00182189 -0.24476160 -0.64288859
b 2200a -0.08318245 0.44194627 -0.18192827
a 2200b 0.08318245 -0.44194627 0.18192827
a 2b200 -0.08043004 -0.41640686 0.16198145
b 2a200 0.08043004 0.41640686 -0.16198145
a 2b002 0.01451036 0.15034471 -0.03152224
b 2a002 -0.01451036 -0.15034471 0.03152224
a 2ba0b -0.10979721 -0.09303211 0.03385735
b 2ab0a -0.10979721 -0.09303211 0.03385735
a 2020b -0.04577857 0.10551489 -0.03608991
b 2020a 0.04577857 -0.10551489 0.03608991
b 2ba0a 0.07029342 0.09694339 -0.02322541
a 2ab0b 0.07029342 0.09694339 -0.02322541
a 202b0 -0.00808408 0.05847958 0.08478588
b 202a0 0.00808408 -0.05847958 -0.08478588
b 20a02 -0.08390146 0.01537709 -0.00764474
a 20b02 0.08390146 -0.01537709 0.00764474
b a2200 -0.06163702 0.06627712 -0.03439861
a b2200 0.06163702 -0.06627712 0.03439861
a 200b2 0.00187008 0.00476994 0.06176976
b 200a2 -0.00187008 -0.00476994 -0.06176976
Energy: -190.74807064 -190.62746779 -190.58699586
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 34.03 9.44 24.46 0.01
REAL TIME * 41.06 SEC
DISK USED * 5.92 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: 30
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 90 conf 100 CSFs
N elec internal: 4389 conf 8575 CSFs
N-1 el internal: 5790 conf 18914 CSFs
N-2 el internal: 4338 conf 19202 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 3.56 sec, npass= 1 Memory used: 4.64 MW
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -190.87589468
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 18914
Number of internal configurations: 4740
Number of singly external configurations: 2409498
Number of doubly external configurations: 3291666
Total number of contracted configurations: 5705904
Total number of uncontracted configurations: 347657202
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.87D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305732
Zeroth-order valence energy: -15.52550813
Zeroth-order total energy: -116.27991415
First-order energy: -74.59598053
Diagonal Coupling coefficients finished. Storage: 1895220 words, CPU-Time: 0.04 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 367202 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 1.04660596 -0.01398179 -190.88987647 -0.01398179 -0.63048887 0.47D-01 0.12D+00 6.00
2 1 1 1.16372294 -0.66892032 -191.54481500 -0.65493853 0.00371344 0.69D-03 0.25D-03 10.77
3 1 1 1.16022597 -0.66965947 -191.54555415 -0.00073915 -0.00128105 0.23D-04 0.47D-05 15.57
4 1 1 1.16044821 -0.66976728 -191.54566196 -0.00010781 0.00014759 0.11D-05 0.17D-06 20.34
5 1 1 1.16044170 -0.66976692 -191.54566161 0.00000035 -0.00003613 0.61D-07 0.78D-08 25.12
6 1 1 1.16044223 -0.66976716 -191.54566184 -0.00000024 0.00000626 0.39D-08 0.42D-09 29.91
Energies without level shift correction:
6 1 1 1.16044223 -0.62163449 -191.49752917
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00308450 0.00141077
Space S -0.10851472 0.04285971
Space P -0.51003527 0.11617175
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.9%
S 5.0% 3.0%
P 0.3% 69.1% 2.4%
Initialization: 18.3%
Other: 1.1%
Total CPU: 29.9 seconds
=====================================
gnormi= 1.00141077 gnorms= 0.04285971 gnormp= 0.11617175 gnorm= 1.16044223
ecorri= -0.00308450 ecorrs= -0.10851472 ecorrp= -0.51003527 ecorr= -0.66976716
Reference coefficients greater than 0.0500000
=============================================
22222222222000 0.8690309
222222222/2\00 -0.3030803
2222222222/\00 0.2626039
22222222220/0\ -0.1352606
22222222202200 -0.1172325
222222222/200\ 0.1131065
22222222220002 -0.0956902
22222222202/0\ 0.0926100
22222222220200 -0.0758337
222222222//\0\ 0.0511219
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 0.00141077 -0.00308449 0.66311870
Singles 0.04285971 -0.10851347 -0.23383251
Pairs 0.11617175 -0.51003485 -1.09905335
Total 1.16044223 -0.62163281 -0.66976716
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.87589468
Nuclear energy 103.18865130
Kinetic energy 191.21665623
One electron energy -462.95918662
Two electron energy 168.22487348
Virial quotient -1.00172059
Correlation energy -0.66976716
!RSPT2 STATE 1.1 Energy -191.545661843196
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 1.01647550 -0.23739789 0.00000000
Dipole moment /Debye 2.58345381 -0.60336572 0.00000000
!RSPT expec <1.1|H|1.1> -191.469067442603
Correlation energy -0.68834185
!RSPT3 STATE 1.1 Energy -191.564236538980
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 108.31 74.27 9.44 24.46 0.01
REAL TIME * 117.98 SEC
DISK USED * 5.92 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: 2 Singlet
Number of electrons: 30
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 51 conf 75 CSFs
N elec internal: 3849 conf 7755 CSFs
N-1 el internal: 4710 conf 16074 CSFs
N-2 el internal: 2679 conf 18105 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 9
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -190.74807064
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.34D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 16074
Number of internal configurations: 3835
Number of singly external configurations: 1984674
Number of doubly external configurations: 3273132
Total number of contracted configurations: 5261641
Total number of uncontracted configurations: 327603400
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.44D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305732
Zeroth-order valence energy: -15.27746607
Zeroth-order total energy: -116.03187208
First-order energy: -74.71619856
Diagonal Coupling coefficients finished. Storage: 1603677 words, CPU-Time: 0.03 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 357443 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 1.04663986 -0.01399196 -190.76206260 -0.01399196 -0.62499340 0.47D-01 0.12D+00 0.70
2 1 1 1.16844194 -0.67066837 -191.41873902 -0.65667641 0.00187927 0.23D-03 0.13D-03 4.55
3 1 1 1.16512822 -0.67034324 -191.41841388 0.00032514 -0.00041736 0.33D-05 0.75D-06 8.38
4 1 1 1.16528486 -0.67039569 -191.41846633 -0.00005246 0.00002039 0.62D-07 0.15D-07 12.21
5 1 1 1.16527797 -0.67039371 -191.41846435 0.00000198 -0.00000401 0.20D-08 0.25D-09 16.08
6 1 1 1.16527902 -0.67039401 -191.41846465 -0.00000030 0.00000030 0.63D-10 0.99D-11 19.93
7 1 1 1.16527897 -0.67039399 -191.41846464 0.00000002 -0.00000007 0.29D-11 0.28D-12 23.78
Energies without level shift correction:
7 1 1 1.16527897 -0.62081030 -191.36888094
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00349165 0.00235551
Space S -0.10913389 0.04480784
Space P -0.50818476 0.11811561
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.1%
S 6.0% 3.8%
P 0.3% 83.2% 3.2%
Initialization: 1.0%
Other: 1.4%
Total CPU: 23.8 seconds
=====================================
gnormi= 1.00235551 gnorms= 0.04480784 gnormp= 0.11811561 gnorm= 1.16527897
ecorri= -0.00349165 ecorrs= -0.10913389 ecorrp= -0.50818476 ecorr= -0.67039399
Reference coefficients greater than 0.0500000
=============================================
22222222/22\00 0.9470525
22222222/2\/0\ 0.1493010
22222222/2/\0\ -0.1217518
22222222/20\02 -0.1186548
22222222/2200\ -0.1176376
22222222/2\200 0.1137452
22222222/\2200 -0.0871679
22222222/\2/0\ 0.0750631
22222222/2020\ 0.0647405
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00235551 -0.00349165 0.66285294
Singles 0.04480784 -0.10913390 -0.23570068
Pairs 0.11811561 -0.50818476 -1.09754625
Total 1.16527897 -0.62081031 -0.67039399
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.74807064
Nuclear energy 103.18865130
Kinetic energy 191.38793355
One electron energy -462.65739056
Two electron energy 168.05027462
Virial quotient -1.00015952
Correlation energy -0.67039399
!RSPT2 STATE 1.2 Energy -191.418464635670
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.31415839 -0.21302118 0.00000000
Dipole moment /Debye 0.79845868 -0.54141037 0.00000000
!RSPT expec <1.2|H|1.2> -191.332996329789
Correlation energy -0.68160162
!RSPT3 STATE 1.2 Energy -191.429672257848
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 172.00 63.68 74.27 9.44 24.46 0.01
REAL TIME * 183.57 SEC
DISK USED * 5.92 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: 2 Singlet
Number of electrons: 30
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 51 conf 75 CSFs
N elec internal: 3849 conf 7755 CSFs
N-1 el internal: 4710 conf 16074 CSFs
N-2 el internal: 2679 conf 18105 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 9
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -190.62746779
1 -190.74807064
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.50D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 16074
Number of internal configurations: 3835
Number of singly external configurations: 1984674
Number of doubly external configurations: 3273132
Total number of contracted configurations: 5261641
Total number of uncontracted configurations: 327603400
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.47D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305732
Zeroth-order valence energy: -15.09742740
Zeroth-order total energy: -115.85183342
First-order energy: -74.77563437
Diagonal Coupling coefficients finished. Storage: 1603677 words, CPU-Time: 0.03 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 357443 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 1.05953630 -0.01786089 -190.64532868 -0.01786089 -0.63143490 0.60D-01 0.12D+00 1.13
2 1 2 1.18501928 -0.68451562 -191.31198341 -0.66665473 0.00115542 0.51D-03 0.18D-03 4.98
3 1 2 1.18385626 -0.68504942 -191.31251721 -0.00053380 -0.00062078 0.76D-04 0.27D-05 8.82
4 1 2 1.18398894 -0.68511476 -191.31258256 -0.00006535 0.00002526 0.33D-05 0.58D-06 12.66
5 1 2 1.18415849 -0.68516781 -191.31263560 -0.00005304 -0.00002370 0.11D-05 0.20D-07 16.48
6 1 2 1.18415472 -0.68516691 -191.31263471 0.00000089 0.00000147 0.53D-07 0.80D-08 20.32
7 1 2 1.18417585 -0.68517329 -191.31264108 -0.00000637 -0.00000222 0.18D-07 0.32D-09 24.11
8 1 2 1.18417497 -0.68517302 -191.31264081 0.00000027 0.00000017 0.94D-09 0.13D-09 27.90
9 1 2 1.18417763 -0.68517382 -191.31264162 -0.00000080 -0.00000026 0.30D-09 0.57D-11 31.71
Energies without level shift correction:
9 1 2 1.18417763 -0.62992053 -191.25738833
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00414179 0.00365268
Space S -0.11447096 0.05943640
Space P -0.51130779 0.12108856
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.1%
S 5.9% 3.7%
P 0.3% 82.7% 3.2%
Initialization: 0.7%
Other: 1.4%
Total CPU: 31.7 seconds
=====================================
gnormi= 1.00365268 gnorms= 0.05943640 gnormp= 0.12108856 gnorm= 1.18417763
ecorri= -0.00414179 ecorrs= -0.11447096 ecorrp= -0.51130779 ecorr= -0.68517382
Reference coefficients greater than 0.0500000
=============================================
22222222/2200\ 0.6250050
22222222/2\200 0.5888876
22222222/220\0 0.3461491
22222222/2\002 -0.2126193
22222222/2/\0\ -0.1679108
22222222/2020\ -0.1492197
22222222/\2200 0.0937303
22222222/2\/0\ 0.0891208
22222222/2\0/\ -0.0873746
22222222/202\0 -0.0827037
22222222/2/\\0 -0.0644713
22222222//\20\ 0.0622388
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
22222222\22000 7.2 -0.0753884
RESULTS FOR STATE 2.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00365268 -0.00414178 0.67616366
Singles 0.05943640 -0.11447096 -0.24902349
Pairs 0.12108856 -0.51130779 -1.11231400
Total 1.18417763 -0.62992053 -0.68517382
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.62746779
Nuclear energy 103.18865130
Kinetic energy 191.52707948
One electron energy -462.23119276
Two electron energy 167.72989985
Virial quotient -0.99888038
Correlation energy -0.68517382
!RSPT2 STATE 2.2 Energy -191.312641616590
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.28026101 -0.07076665 0.00000000
Dipole moment /Debye 0.71230577 -0.17985910 0.00000000
!RSPT expec <2.2|H|2.2> -191.207378027500
Correlation energy -0.68671674
!RSPT3 STATE 2.2 Energy -191.314184528388
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 243.50 71.50 63.68 74.27 9.44 24.46 0.01
REAL TIME * 257.24 SEC
DISK USED * 5.92 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: 30
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 51 conf 75 CSFs
N elec internal: 3849 conf 7755 CSFs
N-1 el internal: 4710 conf 16074 CSFs
N-2 el internal: 2679 conf 18105 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 9
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -190.58699586
2 -190.62746779
1 -190.74807064
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.90D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 16074
Number of internal configurations: 3835
Number of singly external configurations: 1984674
Number of doubly external configurations: 3273132
Total number of contracted configurations: 5261641
Total number of uncontracted configurations: 327603400
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.52D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305732
Zeroth-order valence energy: -18.36160734
Zeroth-order total energy: -119.11601336
First-order energy: -71.47098251
Diagonal Coupling coefficients finished. Storage: 1603677 words, CPU-Time: 0.04 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 357443 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 1.05597732 -0.01679319 -190.60378906 -0.01679319 -0.59418990 0.56D-01 0.10D+00 1.31
2 1 3 1.16425282 -0.66075226 -191.24774812 -0.64395907 -0.00157198 0.25D-03 0.13D-03 5.13
3 1 3 1.16966645 -0.66326983 -191.25026569 -0.00251757 -0.00036504 0.37D-05 0.78D-06 8.98
4 1 3 1.16995786 -0.66336395 -191.25035982 -0.00009412 -0.00000991 0.26D-06 0.13D-07 12.83
5 1 3 1.16997877 -0.66337041 -191.25036627 -0.00000646 -0.00000422 0.90D-08 0.14D-08 16.70
6 1 3 1.16998095 -0.66337107 -191.25036693 -0.00000066 -0.00000015 0.13D-08 0.36D-10 20.55
7 1 3 1.16998149 -0.66337123 -191.25036710 -0.00000016 -0.00000013 0.47D-10 0.79D-11 24.37
Energies without level shift correction:
7 1 3 1.16998149 -0.61237678 -191.19937265
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00684411 0.00440393
Space S -0.13641644 0.05701785
Space P -0.46911623 0.10855971
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.6%
S 5.8% 3.7%
P 0.3% 81.1% 3.2%
Initialization: 0.9%
Other: 1.4%
Total CPU: 24.4 seconds
=====================================
gnormi= 1.00440393 gnorms= 0.05701785 gnormp= 0.10855971 gnorm= 1.16998149
ecorri= -0.00684411 ecorrs= -0.13641644 ecorrp= -0.46911623 ecorr= -0.66337123
Reference coefficients greater than 0.0500000
=============================================
22222222/220\0 0.9091817
22222222/2200\ -0.2572854
22222222/2\200 -0.2290764
22222222/202\0 -0.1199057
22222222/200\2 -0.0873556
22222222/20/\\ 0.0759371
22222222/022\0 -0.0548995
22222222/2020\ 0.0510386
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 0.00440393 -0.00684411 0.64854310
Singles 0.05701785 -0.13641642 -0.29555246
Pairs 0.10855971 -0.46911621 -1.01636187
Total 1.16998149 -0.61237675 -0.66337123
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.58699586
Nuclear energy 103.18865130
Kinetic energy 190.69140307
One electron energy -458.65879362
Two electron energy 164.21977523
Virial quotient -1.00293125
Correlation energy -0.66337123
!RSPT2 STATE 3.2 Energy -191.250367096465
Properties without orbital relaxation:
!RSPT2 STATE 3.2 Dipole moment 0.55726045 0.77216996 0.00000000
Dipole moment /Debye 1.41632202 1.96253172 0.00000000
!RSPT expec <3.2|H|3.2> -191.167169598653
Correlation energy -0.67879256
!RSPT3 STATE 3.2 Energy -191.265788421758
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 307.76 64.25 71.50 63.68 74.27 9.44 24.46 0.01
REAL TIME * 323.38 SEC
DISK USED * 5.92 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: 30
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 90 conf 100 CSFs
N elec internal: 4389 conf 8575 CSFs
N-1 el internal: 5790 conf 18914 CSFs
N-2 el internal: 4338 conf 19202 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -190.87589468
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 18914
Number of internal configurations: 4740
Number of singly external configurations: 2409498
Number of doubly external configurations: 3291666
Total number of contracted configurations: 5705904
Total number of uncontracted configurations: 347657202
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.87D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305732
Zeroth-order valence energy: -10.17091882
Zeroth-order total energy: -110.92532483
First-order energy: -79.95056985
Diagonal Coupling coefficients finished. Storage: 1895220 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 367202 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 1.04025146 -0.01207544 -190.88797012 -0.01207544 -0.62307421 0.40D-01 0.12D+00 0.76
2 1 1 1.15804151 -0.66120128 -191.53709597 -0.64912584 0.00277098 0.45D-03 0.21D-03 5.52
3 1 1 1.15445988 -0.66162144 -191.53751612 -0.00042016 -0.00100166 0.11D-04 0.29D-05 10.29
4 1 1 1.15470869 -0.66172204 -191.53761672 -0.00010060 0.00008880 0.38D-06 0.76D-07 15.05
5 1 1 1.15469641 -0.66171910 -191.53761378 0.00000294 -0.00002162 0.15D-07 0.26D-08 19.79
6 1 1 1.15469833 -0.66171970 -191.53761439 -0.00000060 0.00000296 0.69D-09 0.10D-09 24.54
7 1 1 1.15469831 -0.66171970 -191.53761438 0.00000000 -0.00000067 0.33D-10 0.46D-11 29.30
Energies without level shift correction:
7 1 1 1.15469831 -0.61531020 -191.49120489
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00297321 0.00130461
Space S -0.10356069 0.03802113
Space P -0.50877629 0.11537257
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.9%
S 5.9% 3.7%
P 0.3% 84.1% 3.0%
Initialization: 0.9%
Other: 1.3%
Total CPU: 29.3 seconds
=====================================
gnormi= 1.00130461 gnorms= 0.03802113 gnormp= 0.11537257 gnorm= 1.15469831
ecorri= -0.00297321 ecorrs= -0.10356069 ecorrp= -0.50877629 ecorr= -0.66171970
Reference coefficients greater than 0.0500000
=============================================
22222222222000 0.8690309
222222222/2\00 -0.3030803
2222222222/\00 0.2626039
22222222220/0\ -0.1352606
22222222202200 -0.1172325
222222222/200\ 0.1131065
22222222220002 -0.0956902
22222222202/0\ 0.0926100
22222222220200 -0.0758337
222222222//\0\ 0.0511219
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 0.00130461 -0.00297321 0.65532489
Singles 0.03802113 -0.10356078 -0.22274352
Pairs 0.11537257 -0.50877633 -1.09430106
Total 1.15469831 -0.61531032 -0.66171970
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.87589468
Nuclear energy 103.18865130
Kinetic energy 191.26954149
One electron energy -463.04089405
Two electron energy 168.31462837
Virial quotient -1.00140155
Correlation energy -0.66171970
!RSPT2 STATE 1.1 Energy -191.537614380901
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 1.03533596 -0.24510093 0.00000000
Dipole moment /Debye 2.63138916 -0.62294361 0.00000000
!RSPT expec <1.1|H|1.1> -191.470559816400
Correlation energy -0.68665890
!RSPT3 STATE 1.1 Energy -191.562553583143
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 381.32 73.57 64.25 71.50 63.68 74.27 9.44 24.46 0.01
REAL TIME * 398.99 SEC
DISK USED * 5.92 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: 2 Singlet
Number of electrons: 30
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 51 conf 75 CSFs
N elec internal: 3849 conf 7755 CSFs
N-1 el internal: 4710 conf 16074 CSFs
N-2 el internal: 2679 conf 18105 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 9
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -190.74807064
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.34D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 16074
Number of internal configurations: 3835
Number of singly external configurations: 1984674
Number of doubly external configurations: 3273132
Total number of contracted configurations: 5261641
Total number of uncontracted configurations: 327603400
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.44D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305732
Zeroth-order valence energy: -10.07909030
Zeroth-order total energy: -110.83349632
First-order energy: -79.91457432
Diagonal Coupling coefficients finished. Storage: 1603677 words, CPU-Time: 0.04 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 357443 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 1.04018269 -0.01205481 -190.76012545 -0.01205481 -0.61508556 0.40D-01 0.12D+00 0.68
2 1 1 1.15961258 -0.65831469 -191.40638533 -0.64625988 0.00160977 0.14D-03 0.11D-03 4.49
3 1 1 1.15638899 -0.65789817 -191.40596881 0.00041652 -0.00033075 0.14D-05 0.44D-06 8.32
4 1 1 1.15652670 -0.65794279 -191.40601343 -0.00004462 0.00001371 0.14D-07 0.58D-08 12.15
5 1 1 1.15652045 -0.65794095 -191.40601159 0.00000184 -0.00000230 0.23D-09 0.54D-10 16.00
6 1 1 1.15652120 -0.65794117 -191.40601181 -0.00000022 0.00000014 0.35D-11 0.12D-11 19.84
7 1 1 1.15652115 -0.65794115 -191.40601180 0.00000001 -0.00000002 0.73D-13 0.14D-13 23.66
Energies without level shift correction:
7 1 1 1.15652115 -0.61098481 -191.35905545
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00310596 0.00177366
Space S -0.10322822 0.03883667
Space P -0.50465063 0.11591082
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.1%
S 6.0% 3.7%
P 0.3% 83.3% 3.3%
Initialization: 0.9%
Other: 1.4%
Total CPU: 23.7 seconds
=====================================
gnormi= 1.00177366 gnorms= 0.03883667 gnormp= 0.11591082 gnorm= 1.15652115
ecorri= -0.00310596 ecorrs= -0.10322822 ecorrp= -0.50465063 ecorr= -0.65794115
Reference coefficients greater than 0.0500000
=============================================
22222222/22\00 0.9470525
22222222/2\/0\ 0.1493010
22222222/2/\0\ -0.1217518
22222222/20\02 -0.1186548
22222222/2200\ -0.1176376
22222222/2\200 0.1137452
22222222/\2200 -0.0871679
22222222/\2/0\ 0.0750631
22222222/2020\ 0.0647405
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00177366 -0.00310596 0.65125183
Singles 0.03883667 -0.10322822 -0.22232336
Pairs 0.11591082 -0.50465063 -1.08686963
Total 1.15652115 -0.61098481 -0.65794115
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.74807064
Nuclear energy 103.18865130
Kinetic energy 191.40279576
One electron energy -462.71706634
Two electron energy 168.12240325
Virial quotient -1.00001680
Correlation energy -0.65794115
!RSPT2 STATE 1.2 Energy -191.406011796901
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.31875807 -0.21399327 0.00000000
Dipole moment /Debye 0.81014913 -0.54388101 0.00000000
!RSPT expec <1.2|H|1.2> -191.336036584031
Correlation energy -0.67999505
!RSPT3 STATE 1.2 Energy -191.428065694893
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 444.74 63.41 73.57 64.25 71.50 63.68 74.27 9.44 24.46 0.01
REAL TIME * 464.27 SEC
DISK USED * 5.92 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: 2 Singlet
Number of electrons: 30
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 51 conf 75 CSFs
N elec internal: 3849 conf 7755 CSFs
N-1 el internal: 4710 conf 16074 CSFs
N-2 el internal: 2679 conf 18105 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 9
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -190.62746779
1 -190.74807064
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.50D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 16074
Number of internal configurations: 3835
Number of singly external configurations: 1984674
Number of doubly external configurations: 3273132
Total number of contracted configurations: 5261641
Total number of uncontracted configurations: 327603400
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.47D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305732
Zeroth-order valence energy: -10.07653436
Zeroth-order total energy: -110.83094038
First-order energy: -79.79652741
Diagonal Coupling coefficients finished. Storage: 1603677 words, CPU-Time: 0.04 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 357443 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 1.04149247 -0.01244774 -190.63991553 -0.01244774 -0.61452111 0.41D-01 0.12D+00 1.11
2 1 2 1.16247403 -0.66093174 -191.28839953 -0.64848399 0.00088242 0.17D-03 0.87D-04 4.90
3 1 2 1.15994492 -0.66069875 -191.28816654 0.00023299 -0.00031966 0.20D-05 0.62D-06 8.73
4 1 2 1.16007722 -0.66074253 -191.28821033 -0.00004378 0.00000900 0.33D-07 0.97D-08 12.57
5 1 2 1.16007384 -0.66074159 -191.28820938 0.00000095 -0.00000286 0.87D-09 0.17D-09 16.38
6 1 2 1.16007480 -0.66074187 -191.28820966 -0.00000028 0.00000011 0.22D-10 0.50D-11 20.20
Energies without level shift correction:
6 1 2 1.16007480 -0.61271943 -191.24018722
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00338553 0.00216099
Space S -0.10382419 0.04079399
Space P -0.50550970 0.11711982
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.4%
S 6.0% 3.7%
P 0.3% 80.9% 3.1%
Initialization: 1.1%
Other: 1.5%
Total CPU: 20.2 seconds
=====================================
gnormi= 1.00216099 gnorms= 0.04079399 gnormp= 0.11711982 gnorm= 1.16007480
ecorri= -0.00338553 ecorrs= -0.10382419 ecorrp= -0.50550970 ecorr= -0.66074187
Reference coefficients greater than 0.0500000
=============================================
22222222/2200\ 0.6250050
22222222/2\200 0.5888876
22222222/220\0 0.3461491
22222222/2\002 -0.2126193
22222222/2/\0\ -0.1679108
22222222/2020\ -0.1492197
22222222/\2200 0.0937303
22222222/2\/0\ 0.0891208
22222222/2\0/\ -0.0873746
22222222/202\0 -0.0827037
22222222/2/\\0 -0.0644713
22222222//\20\ 0.0622388
RESULTS FOR STATE 2.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00216099 -0.00338553 0.65344005
Singles 0.04079399 -0.10382415 -0.22392297
Pairs 0.11711982 -0.50550968 -1.09025894
Total 1.16007480 -0.61271936 -0.66074187
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.62746779
Nuclear energy 103.18865130
Kinetic energy 191.57123854
One electron energy -462.36756065
Two electron energy 167.89069969
Virial quotient -0.99852259
Correlation energy -0.66074187
!RSPT2 STATE 2.2 Energy -191.288209659356
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.30766994 -0.09601371 0.00000000
Dipole moment /Debye 0.78196777 -0.24402653 0.00000000
!RSPT expec <2.2|H|2.2> -191.215576778343
Correlation energy -0.68225037
!RSPT3 STATE 2.2 Energy -191.309718158281
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 504.57 59.83 63.41 73.57 64.25 71.50 63.68 74.27 9.44 24.46 0.01
REAL TIME * 525.79 SEC
DISK USED * 5.92 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: 30
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 51 conf 75 CSFs
N elec internal: 3849 conf 7755 CSFs
N-1 el internal: 4710 conf 16074 CSFs
N-2 el internal: 2679 conf 18105 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 9
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -190.58699586
2 -190.62746779
1 -190.74807064
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.90D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 16074
Number of internal configurations: 3835
Number of singly external configurations: 1984674
Number of doubly external configurations: 3273132
Total number of contracted configurations: 5261641
Total number of uncontracted configurations: 327603400
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.52D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305732
Zeroth-order valence energy: -13.20904377
Zeroth-order total energy: -113.96344979
First-order energy: -76.62354608
Diagonal Coupling coefficients finished. Storage: 1603677 words, CPU-Time: 0.03 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 357443 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 1.04838658 -0.01451598 -190.60151184 -0.01451598 -0.58478106 0.48D-01 0.10D+00 1.42
2 1 3 1.15417528 -0.64782823 -191.23482409 -0.63331226 -0.00156325 0.15D-03 0.12D-03 5.26
3 1 3 1.15932722 -0.65015846 -191.23715432 -0.00233023 -0.00028255 0.12D-05 0.47D-06 9.12
4 1 3 1.15959450 -0.65024253 -191.23723839 -0.00008407 -0.00000918 0.19D-07 0.37D-08 12.98
5 1 3 1.15960844 -0.65024676 -191.23724262 -0.00000423 -0.00000200 0.37D-09 0.69D-10 16.82
6 1 3 1.15960963 -0.65024711 -191.23724298 -0.00000036 -0.00000010 0.10D-10 0.13D-11 20.68
7 1 3 1.15960974 -0.65024715 -191.23724301 -0.00000003 -0.00000002 0.24D-12 0.43D-13 24.50
Energies without level shift correction:
7 1 3 1.15960974 -0.60236422 -191.18936009
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00627784 0.00351855
Space S -0.12950873 0.04942688
Space P -0.46657765 0.10666431
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.6%
S 5.9% 3.7%
P 0.7% 80.7% 3.2%
Initialization: 0.9%
Other: 1.3%
Total CPU: 24.5 seconds
=====================================
gnormi= 1.00351855 gnorms= 0.04942688 gnormp= 0.10666431 gnorm= 1.15960974
ecorri= -0.00627784 ecorrs= -0.12950873 ecorrp= -0.46657765 ecorr= -0.65024715
Reference coefficients greater than 0.0500000
=============================================
22222222/220\0 0.9091817
22222222/2200\ -0.2572854
22222222/2\200 -0.2290764
22222222/202\0 -0.1199057
22222222/200\2 -0.0873556
22222222/20/\\ 0.0759371
22222222/022\0 -0.0548995
22222222/2020\ 0.0510386
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 0.00351855 -0.00627784 0.63669337
Singles 0.04942688 -0.12950873 -0.27960718
Pairs 0.10666431 -0.46657763 -1.00733333
Total 1.15960974 -0.60236420 -0.65024715
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.58699586
Nuclear energy 103.18865130
Kinetic energy 190.61104691
One electron energy -458.53846456
Two electron energy 164.11257025
Virial quotient -1.00328520
Correlation energy -0.65024715
!RSPT2 STATE 3.2 Energy -191.237243009529
Properties without orbital relaxation:
!RSPT2 STATE 3.2 Dipole moment 0.53928868 0.78921374 0.00000000
Dipole moment /Debye 1.37064533 2.00584987 0.00000000
!RSPT expec <3.2|H|3.2> -191.169845786665
Correlation energy -0.67587846
!RSPT3 STATE 3.2 Energy -191.262874319633
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 568.80 64.23 59.83 63.41 73.57 64.25 71.50 63.68 74.27 9.44 24.46
REAL TIME * 591.73 SEC
DISK USED * 5.92 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -191.262874319633
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-191.26287432 -191.30971816 -191.42806569 -191.56255358 -191.26578842 -191.31418453 -191.42967226 -191.56423654
**********************************************************************************************************************************
Molpro calculation terminated
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