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CASPT3/Data/archive/cyclopropenone_cas7pt3_avtz_S0min_sa4_3B2.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition1/1197533/molpro.9uiAdeGXnd/
Global scratch directory : /state/partition1/1197533/molpro.9uiAdeGXnd/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1197533/molpro.9uiAdeGXnd/
id : irsamc
Nodes nprocs
compute-15-1.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
***,cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 B2 singlet state
memory,2000,m
file,2,cycloprop_sa4cas7_avtz_b2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
C 0.00000000 1.27491826 -1.86930519
C 0.00000000 -1.27491826 -1.86930519
C 0.00000000 0.00000000 0.51814554
O 0.00000000 0.00000000 2.79326776
H 0.00000000 2.92791371 -3.05679837
H 0.00000000 -2.92791371 -3.05679837}
BASIS=AVTZ
INT
{MULTI
occ,10,3,4,1
closed,8,0,3,0
wf,28,1,0
wf,28,3,0
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,28,1,0}
{RS3,shift=0.3
wf,28,3,0}
{RS3,shift=0.3
wf,28,3,0
state,1,2}
{RS3,shift=0.3
wf,28,3,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0}
{RS3,shift=0.3,ipea=0.25
wf,28,3,0}
{RS3,shift=0.3,ipea=0.25
wf,28,3,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,28,3,0
state,1,3}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.10 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 B2 sin
64 bit serial version DATE: 03-Feb-22 TIME: 11:35:00
**********************************************************************************************************************************
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 cycloprop_sa4cas7_avtz_b2.wfu assigned. Implementation=df Size= 36.27 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 = 28.00000000
_PROGRAM = MULTI
_DMX(2:4) = 0.00000000 0.00000000 0.00000000
_DMY(2:4) = 0.00000000 0.00000000 0.00000000
_DMZ(1:4) = -1.99984214 0.34522983 1.09473601 0.05749450
_ENERGY(1:4) = -189.62310939 -189.41433105 -189.38993011 -189.38802364
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 95.53596772
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2145.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 07-Aug-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/CYCLOPROPENONE/molpro.xml
_PGROUP = C2v
_TIME = 13:06:07
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:4) = 6.09967434 6.09967434 6.09967434 6.09967434
_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:4) = -3.09024370 -3.09024370 -3.09024370 -3.09024370
_TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:6) = 0.11657739 0.07277353 -0.00000000 -0.48148808 -0.00000000 -0.00000000
_TRDMZ(1:6) = -0.00000000 -0.00000000 -3.37056934 -0.00000000 -1.09044007 0.61332523
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.13 0.02
REAL TIME * 0.52 SEC
DISK USED * 47.75 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 C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 1.274918260 -1.869305190
2 C 6.00 0.000000000 -1.274918260 -1.869305190
3 C 6.00 0.000000000 0.000000000 0.518145540
4 O 8.00 0.000000000 0.000000000 2.793267760
5 H 1.00 0.000000000 2.927913710 -3.056798370
6 H 1.00 0.000000000 -2.927913710 -3.056798370
Bond lengths in Bohr (Angstrom)
1-2 2.549836520 1-3 2.706536081 1-5 2.035321599 2-3 2.706536081 2-6 2.035321599
( 1.349315378) ( 1.432237215) ( 1.077045807) ( 1.432237215) ( 1.077045807)
3-4 2.275122220
( 1.203942831)
Bond angles
1-2-3 61.89741755 1-2-6 144.30696217 1-3-2 56.20516489 1-3-4 151.89741755
2-1-3 61.89741755 2-1-5 144.30696217 2-3-4 151.89741755 3-1-5 153.79562028
3-2-6 153.79562028
NUCLEAR CHARGE: 28
NUMBER OF PRIMITIVE AOS: 322
NUMBER OF SYMMETRY AOS: 282
NUMBER OF CONTRACTIONS: 230 ( 84A1 + 45B1 + 68B2 + 33A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 18 ( 8A1 + 3B1 + 6B2 + 1A2 )
NUCLEAR REPULSION ENERGY 95.53596772
Eigenvalues of metric
1 0.265E-04 0.293E-04 0.818E-04 0.378E-03 0.510E-03 0.773E-03 0.106E-02 0.123E-02
2 0.915E-03 0.314E-02 0.405E-02 0.104E-01 0.108E-01 0.147E-01 0.247E-01 0.315E-01
3 0.180E-04 0.205E-04 0.668E-04 0.149E-03 0.441E-03 0.651E-03 0.711E-03 0.109E-02
4 0.733E-03 0.407E-02 0.600E-02 0.784E-02 0.119E-01 0.146E-01 0.330E-01 0.495E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
548.667 MB (compressed) written to integral file ( 60.9%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90461370. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995691 RECORD LENGTH: 524288
Memory used in sort: 16.55 MW
SORT1 READ 112642132. AND WROTE 87550509. INTEGRALS IN 255 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 1.62 SEC
SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.00 SEC, REAL TIME: 1.28 SEC
FILE SIZES: FILE 1: 579.9 MBYTE, FILE 4: 1069.6 MBYTE, TOTAL: 1649.5 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 468.54 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 6.70 6.57 0.02
REAL TIME * 8.25 SEC
DISK USED * 1.57 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: 11 ( 8 0 3 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 139 (317 determinants, 1225 intermediate states)
State symmetry 2
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
Number of states: 3
Number of CSFs: 115 (300 determinants, 1225 intermediate states)
Molecular orbitals read from record 2145.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2145.2
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: 1173 ( 19 closed/active, 784 closed/virtual, 0 active/active, 370 active/virtual )
Total number of variables: 2390
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 -189.45384854 -189.45384854 -0.00000000 0.00000010 0.00000000 0.00000000 0.43E-06 1.48
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.10E-09)
Final energy: -189.45384854
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99824
2.1 2.00000 0.00000 3 1 s 1.00061
3.1 2.00000 0.00000 1 1 s 1.00017
4.1 2.00000 0.00000 3 2 s 0.42886 3 1 pz 0.26607 4 2 s 0.82562
5.1 2.00000 0.00000 1 2 s 0.74158 1 1 py -0.32304 3 2 s 0.37886 3 1 pz -0.33625
6.1 2.00000 0.00000 1 2 s -0.36377 1 1 pz 0.37697 3 2 s 0.51674 4 2 s -0.37019
4 1 pz -0.51594 5 1 s -0.39740
7.1 2.00000 0.00000 1 1 pz 0.36065 1 1 py -0.38770 3 1 pz -0.42128 4 2 s 0.25766
4 1 pz 0.52856 5 1 s -0.54012 5 3 s 0.26136
8.1 2.00000 0.00000 1 1 pz 0.42775 1 1 py 0.77355 3 1 pz -0.29345 4 1 pz 0.26499
5 1 s 0.35174
9.1 1.00000 0.00000 1 4 s 0.45036 1 5 s 3.35786 1 4 pz 1.39499 1 4 py -1.33384
3 4 s -0.74833 3 5 s -6.71760 3 4 pz 1.35988 3 3 d0 -0.25398
4 5 s 1.02806 4 4 pz -0.42344 5 3 s -0.37776 5 4 s 1.75369
10.1 1.00000 0.00000 1 4 s 1.95415 1 5 s 6.58059 1 3 pz -0.26913 1 3 py 0.53978
1 4 pz 1.78062 1 4 py -0.69810 3 4 s -0.85665 3 5 s -8.91486
3 4 pz 1.95922 4 5 s 1.21805 4 4 pz -0.52169 5 2 s -0.34781
5 3 s -2.34205 5 4 s -0.26898 5 3 pz -0.31433 5 3 py 0.32855
1.2 1.00000 0.00000 1 1 px 0.65612 3 1 px 0.48577
2.2 1.00000 0.00000 1 1 px 0.36137 4 1 px -0.84651
3.2 1.00000 0.00000 1 1 px -0.50661 3 1 px 0.84836 4 1 px -0.71543
1.3 2.00000 0.00000 1 1 s 1.00049
2.3 2.00000 0.00000 1 2 s 0.72908 1 1 py 0.34598 3 1 py 0.28813 5 1 s 0.61148
5 3 s -0.29236
3.3 2.00000 0.00000 1 1 pz 0.55191 3 1 py 0.63200 4 1 py 0.28181 5 1 s -0.49925
5 3 s 0.27681
4.3 1.00000 0.00000 1 4 s -0.31055 1 1 pz -0.33536 4 1 py 0.90412
1.4 1.00000 0.00000 1 1 px 0.94944 1 3 px 0.25764
CI Coefficients of symmetry 1
=============================
00 220 2 0 0.92144423
00 2ba 2 0 0.21543654
00 2ab 2 0 -0.21543654
00 020 2 2 -0.10834606
00 202 2 0 -0.10475755
00 ba0 2 2 -0.09193723
00 ab0 2 2 0.09193723
00 ba2 2 0 0.05874975
00 ab2 2 0 -0.05874975
00 200 2 2 -0.05796134
Energy: -189.62310939
CI Coefficients of symmetry 3
=============================
b0 220 a 0 0.68299551 0.12297784 -0.00387493
a0 220 b 0 -0.68299551 -0.12297784 0.00387493
0a 220 b 0 0.11669548 -0.65164971 -0.20896128
0b 220 a 0 -0.11669548 0.65164971 0.20896128
00 2b0 2 a -0.04141790 0.19732861 -0.63389709
00 2a0 2 b 0.04141790 -0.19732861 0.63389709
00 20a 2 b 0.00915207 -0.05335381 0.17389719
00 20b 2 a -0.00915207 0.05335381 -0.17389719
00 baa 2 b 0.00360880 -0.02256143 0.07363391
00 abb 2 a 0.00360880 -0.02256143 0.07363391
b0 020 a 2 -0.07309526 -0.01628249 -0.00000639
a0 020 b 2 0.07309526 0.01628249 0.00000639
00 02a 2 b -0.00290257 0.02093051 -0.07062468
00 02b 2 a 0.00290257 -0.02093051 0.07062468
0b 020 a 2 0.00961992 -0.06844098 -0.02213101
0a 020 b 2 -0.00961992 0.06844098 0.02213101
00 0a2 2 b -0.00393056 0.02002152 -0.06494661
00 0b2 2 a 0.00393056 -0.02002152 0.06494661
00 b20 2 a -0.00835967 -0.01430943 0.06363024
00 a20 2 b 0.00835967 0.01430943 -0.06363024
b0 202 a 0 -0.05790232 -0.01347873 -0.00091466
a0 202 b 0 0.05790232 0.01347873 0.00091466
00 aab 2 b -0.00427046 0.01727315 -0.05452072
00 bba 2 a -0.00427046 0.01727315 -0.05452072
0b 202 a 0 0.00675948 -0.05432360 -0.01655600
0a 202 b 0 -0.00675948 0.05432360 0.01655600
Energy: -189.41433104 -189.38993010 -189.38802364
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -189.623109390588
Nuclear energy 95.53596772
Kinetic energy 190.04595159
One electron energy -447.57424634
Two electron energy 162.41516923
Virial ratio 1.99777505
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.99984172
Dipole moment /Debye 0.00000000 0.00000000 -5.08275771
Results for state 1.3
=====================
!MCSCF STATE 1.3 Energy -189.414331044677
Nuclear energy 95.53596772
Kinetic energy 188.51589037
One electron energy -441.47037824
Two electron energy 156.52007948
Virial ratio 2.00476586
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.34522975
Dipole moment /Debye 0.00000000 0.00000000 0.87742902
Results for state 2.3
=====================
!MCSCF STATE 2.3 Energy -189.389930100369
Nuclear energy 95.53596772
Kinetic energy 188.68343951
One electron energy -441.81698870
Two electron energy 156.89109088
Virial ratio 2.00374432
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 1.09473322
Dipole moment /Debye 0.00000000 0.00000000 2.78235206
Results for state 3.3
=====================
!MCSCF STATE 3.3 Energy -189.388023644294
Nuclear energy 95.53596772
Kinetic energy 190.01511483
One electron energy -446.01926293
Two electron energy 161.09527157
Virial ratio 1.99669978
!MCSCF STATE 3.3 Dipole moment 0.00000000 0.00000000 0.05749780
Dipole moment /Debye 0.00000000 0.00000000 0.14613525
State-averaged charge density matrix saved on record 2145.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1|DMZ|1.1> -1.999841716673 au = -5.082757710261 Debye
!MCSCF expec <1.3|DMZ|1.3> 0.345229745229 au = 0.877429015880 Debye
!MCSCF expec <2.3|DMZ|2.3> 1.094733220951 au = 2.782352059704 Debye
!MCSCF expec <3.3|DMZ|3.3> 0.057497795154 au = 0.146135246207 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMY|1.3> 0.116577361340 au = 0.296290690036 Debye
!MCSCF trans <1.1|DMY|2.3> 0.072774781723 au = 0.184962929732 Debye
!MCSCF trans <1.1|DMY|3.3> -0.481487884356 au = -1.223739977122 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.70809 4 1 s 0.99824
2.1 2.00000 -11.41285 3 1 s 1.00061
3.1 2.00000 -11.33518 1 1 s 1.00017
4.1 2.00000 -1.51222 3 2 s 0.42886 3 1 pz 0.26607 4 2 s 0.82562
5.1 2.00000 -1.25489 1 2 s 0.74158 1 1 py -0.32304 3 2 s 0.37886 3 1 pz -0.33625
6.1 2.00000 -0.84041 1 2 s -0.36377 1 1 pz 0.37697 3 2 s 0.51674 4 2 s -0.37019
4 1 pz -0.51594 5 1 s -0.39740
7.1 2.00000 -0.78227 1 1 pz 0.36065 1 1 py -0.38770 3 1 pz -0.42128 4 2 s 0.25766
4 1 pz 0.52856 5 1 s -0.54012 5 3 s 0.26136
8.1 2.00000 -0.59985 1 1 pz 0.42775 1 1 py 0.77355 3 1 pz -0.29345 4 1 pz 0.26499
5 1 s 0.35174
9.1 0.25005 0.01866 1 4 s -0.41332 1 5 s 0.27863 1 3 py -0.39606 1 4 pz 0.51667
1 4 py -0.91650 3 4 s -0.31861 3 5 s -2.34495 3 4 pz 0.40970
4 5 s 0.42039 5 3 s 0.64234 5 4 s 1.70416
10.1 0.24993 0.04542 1 4 s 1.96232 1 5 s 7.38253 1 3 py 0.41136 1 4 pz 2.20219
1 4 py -1.19435 1 3 d2+ -0.27143 3 4 s -1.09194 3 5 s -10.91339
3 4 pz 2.34946 3 3 d0 -0.32288 4 5 s 1.53747 4 4 pz -0.65140
5 2 s -0.35121 5 3 s -2.28371 5 4 s 0.49357 5 3 pz -0.33739
5 3 py 0.32231
1.2 1.86765 -0.64422 1 1 px 0.34850 3 1 px 0.50611 4 1 px 0.64564
2.2 1.76795 -0.45802 1 1 px 0.66958 4 1 px -0.58462
3.2 0.07812 0.18959 1 1 px -0.49793 3 1 px 0.85373 4 1 px -0.71470
1.3 2.00000 -11.33365 1 1 s 1.00049
2.3 2.00000 -0.85061 1 2 s 0.72908 1 1 py 0.34598 3 1 py 0.28813 5 1 s 0.61148
5 3 s -0.29236
3.3 2.00000 -0.63050 1 1 pz 0.55191 3 1 py 0.63200 4 1 py 0.28181 5 1 s -0.49925
5 3 s 0.27681
4.3 1.49976 -0.43009 1 4 s -0.31055 1 1 pz -0.33536 4 1 py 0.90412
1.4 0.28655 0.04741 1 1 px 0.94944 1 3 px 0.25764
Canonical orbital dump (state averaged) at molpro section 2145.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
00 220 2 0 0.92328858
00 2ab 2 0 -0.19667197
00 2ba 2 0 0.19667197
00 200 2 2 -0.15824826
00 022 2 0 -0.11127143
00 b2a 2 0 -0.09090424
00 a2b 2 0 0.09090424
00 ba0 2 2 -0.05823211
00 ab0 2 2 0.05823211
00 ba2 2 0 0.05231970
00 ab2 2 0 -0.05231970
Energy: -189.62310939
CI Coefficients of symmetry 3
=============================
b0 220 a 0 0.66873386 -0.16211854 -0.09128178
a0 220 b 0 -0.66873386 0.16211854 0.09128178
0a 220 b 0 -0.18179927 -0.64309135 -0.18796752
0b 220 a 0 0.18179927 0.64309135 0.18796752
00 2a0 2 b 0.03899015 -0.15563273 0.49013836
00 2b0 2 a -0.03899015 0.15563273 -0.49013836
00 a20 2 b -0.01599698 0.12111485 -0.40371001
00 b20 2 a 0.01599698 -0.12111485 0.40371001
00 20b 2 a -0.00712381 0.04466739 -0.14562559
00 20a 2 b 0.00712381 -0.04466739 0.14562559
00 aba 2 b 0.00729540 -0.03882361 0.12647598
00 bab 2 a 0.00729540 -0.03882361 0.12647598
a0 200 b 2 0.07218013 -0.01227026 -0.01204400
b0 200 a 2 -0.07218013 0.01227026 0.01204400
0b 200 a 2 -0.02396084 -0.07161932 -0.02056581
0a 200 b 2 0.02396084 0.07161932 0.02056581
00 baa 2 b -0.00249995 0.01890555 -0.06340940
00 abb 2 a -0.00249995 0.01890555 -0.06340940
00 aab 2 b -0.00479545 0.01991806 -0.06306657
00 bba 2 a -0.00479545 0.01991806 -0.06306657
Energy: -189.41433104 -189.38993010 -189.38802364
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 9.18 2.48 6.57 0.02
REAL TIME * 10.88 SEC
DISK USED * 1.57 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: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 104 conf 139 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 12565 conf 48727 CSFs
N-2 el internal: 4851 conf 25732 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 0.57 sec, npass= 1 Memory used: 1.62 MW
Number of p-space configurations: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.62310939
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 48727
Number of internal configurations: 8200
Number of singly external configurations: 2585618
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3716662
Total number of uncontracted configurations: 155883922
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D+00 FXMAX= 0.61D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314626
Zeroth-order valence energy: -14.04158631
Zeroth-order total energy: -122.14876485
First-order energy: -67.47434454
Diagonal Coupling coefficients finished. Storage: 3556449 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 682795 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 1.06091289 -0.01827387 -189.64138326 -0.01827387 -0.62769602 0.61D-01 0.12D+00 1.51
2 1 1 1.16918980 -0.65593446 -190.27904385 -0.63766059 0.00716503 0.14D-02 0.74D-03 2.75
3 1 1 1.16212430 -0.65751572 -190.28062511 -0.00158126 -0.00259996 0.81D-04 0.22D-04 3.99
4 1 1 1.16259979 -0.65779337 -190.28090276 -0.00027765 0.00045015 0.58D-05 0.13D-05 5.23
5 1 1 1.16257688 -0.65779467 -190.28090406 -0.00000131 -0.00011832 0.48D-06 0.93D-07 6.46
6 1 1 1.16257564 -0.65779494 -190.28090433 -0.00000027 0.00002829 0.43D-07 0.76D-08 7.68
7 1 1 1.16257751 -0.65779553 -190.28090492 -0.00000058 -0.00000779 0.41D-08 0.67D-09 8.92
Energies without level shift correction:
7 1 1 1.16257751 -0.60902227 -190.23213166
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00460886 0.00223656
Space S -0.12870997 0.05285284
Space P -0.47570344 0.10748811
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.9%
S 16.3% 10.8%
P 0.2% 52.6% 1.5%
Initialization: 10.3%
Other: 3.5%
Total CPU: 8.9 seconds
=====================================
gnormi= 1.00223656 gnorms= 0.05285284 gnormp= 0.10748811 gnorm= 1.16257751
ecorri= -0.00460886 ecorrs= -0.12870997 ecorrp= -0.47570344 ecorr= -0.65779553
Reference coefficients greater than 0.0500000
=============================================
22222002202220 0.9232886
22222002/\2220 -0.2781361
22222002002222 -0.1582482
2222200/2\2220 0.1285581
22222000222220 -0.1112714
2222200/\02222 0.0823528
2222200/\22220 -0.0739910
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 0.00223656 -0.00460887 0.64784215
Singles 0.05285284 -0.12871155 -0.27803700
Pairs 0.10748811 -0.47570422 -1.02760068
Total 1.16257751 -0.60902463 -0.65779553
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.62310939
Nuclear energy 95.53596772
Kinetic energy 189.93730945
One electron energy -446.45649349
Two electron energy 160.63962086
Virial quotient -1.00180899
Correlation energy -0.65779553
!RSPT2 STATE 1.1 Energy -190.280904919115
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.72296464
Dipole moment /Debye 0.00000000 0.00000000 -4.37905246
!RSPT expec <1.1|H|1.1> -190.199516339469
Correlation energy -0.67011888
!RSPT3 STATE 1.1 Energy -190.293228267337
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 45.28 36.10 2.48 6.57 0.02
REAL TIME * 47.61 SEC
DISK USED * 1.57 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 3 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 81 conf 115 CSFs
N elec internal: 12656 conf 31388 CSFs
N-1 el internal: 11270 conf 47726 CSFs
N-2 el internal: 4038 conf 24919 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.41433104
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-03
Number of N-2 electron functions: 196
Number of N-1 electron functions: 47726
Number of internal configurations: 7818
Number of singly external configurations: 2529676
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3660338
Total number of uncontracted configurations: 150945886
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.67D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314626
Zeroth-order valence energy: -17.29689123
Zeroth-order total energy: -125.40406977
First-order energy: -64.01026128
Diagonal Coupling coefficients finished. Storage: 3385660 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 674521 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 1.05818000 -0.01745400 -189.43178504 -0.01745400 -0.56928465 0.58D-01 0.95D-01 0.70
2 1 1 1.16103392 -0.63576696 -190.05009801 -0.61831296 -0.00140117 0.33D-03 0.13D-03 1.91
3 1 1 1.16524821 -0.63814621 -190.05247725 -0.00237924 -0.00067880 0.50D-05 0.79D-06 3.11
4 1 1 1.16546707 -0.63822330 -190.05255435 -0.00007710 -0.00002622 0.14D-06 0.19D-07 4.32
5 1 1 1.16548317 -0.63822837 -190.05255941 -0.00000507 -0.00000921 0.45D-08 0.50D-09 5.52
6 1 1 1.16548515 -0.63822896 -190.05256000 -0.00000059 -0.00000058 0.23D-09 0.21D-10 6.72
7 1 1 1.16548552 -0.63822907 -190.05256011 -0.00000011 -0.00000020 0.95D-11 0.94D-12 7.91
Energies without level shift correction:
7 1 1 1.16548552 -0.58858341 -190.00291445
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01147537 0.00736025
Space S -0.14818508 0.05990776
Space P -0.42892296 0.09821751
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.3%
S 18.0% 12.3%
P 0.3% 57.1% 1.9%
Initialization: 1.8%
Other: 3.4%
Total CPU: 7.9 seconds
=====================================
gnormi= 1.00736025 gnorms= 0.05990776 gnormp= 0.09821751 gnorm= 1.16548552
ecorri= -0.01147537 ecorrs= -0.14818508 ecorrp= -0.42892296 ecorr= -0.63822907
Reference coefficients greater than 0.0500000
=============================================
22222/022022\0 0.9457320
222220/22022\0 0.2571013
22222/020022\2 -0.1020782
22222/020222\0 -0.0694796
22222/0/\022\2 0.0689632
22222/002222\0 -0.0672207
22222002/0222\ -0.0551510
22222/02/\22\0 0.0542873
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00736025 -0.01147537 0.61334246
Singles 0.05990776 -0.14818506 -0.32136829
Pairs 0.09821751 -0.42892295 -0.93020324
Total 1.16548552 -0.58858338 -0.63822907
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.41433104
Nuclear energy 95.53596772
Kinetic energy 189.33873993
One electron energy -441.77592880
Two electron energy 156.18740097
Virial quotient -1.00377007
Correlation energy -0.63822907
!RSPT2 STATE 1.3 Energy -190.052560110238
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.23491244
Dipole moment /Debye 0.00000000 0.00000000 0.59704877
!RSPT expec <1.3|H|1.3> -189.965269284668
Correlation energy -0.64211055
!RSPT3 STATE 1.3 Energy -190.056441599478
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 79.56 34.28 36.10 2.48 6.57 0.02
REAL TIME * 82.47 SEC
DISK USED * 1.57 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 3 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 81 conf 115 CSFs
N elec internal: 12656 conf 31388 CSFs
N-1 el internal: 11270 conf 47726 CSFs
N-2 el internal: 4038 conf 24919 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.38993010
1 -189.41433104
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02
Number of N-2 electron functions: 196
Number of N-1 electron functions: 47726
Number of internal configurations: 7818
Number of singly external configurations: 2529676
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3660338
Total number of uncontracted configurations: 150945886
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.73D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314626
Zeroth-order valence energy: -16.99349344
Zeroth-order total energy: -125.10067198
First-order energy: -64.28925812
Diagonal Coupling coefficients finished. Storage: 3385660 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 674521 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 1.06037381 -0.01811214 -189.40804224 -0.01811214 -0.57620290 0.60D-01 0.97D-01 2.30
2 1 2 1.16523672 -0.64245232 -190.03238242 -0.62434017 -0.00068690 0.39D-03 0.12D-03 3.52
3 1 2 1.16914711 -0.64470150 -190.03463160 -0.00224919 -0.00068404 0.75D-05 0.83D-06 4.73
4 1 2 1.16934517 -0.64477385 -190.03470395 -0.00007235 -0.00001834 0.47D-06 0.29D-07 5.93
5 1 2 1.16936645 -0.64478063 -190.03471073 -0.00000678 -0.00001076 0.18D-07 0.16D-08 7.13
6 1 2 1.16936933 -0.64478151 -190.03471161 -0.00000088 -0.00000052 0.21D-08 0.89D-10 8.34
7 1 2 1.16937022 -0.64478177 -190.03471187 -0.00000027 -0.00000033 0.89D-10 0.76D-11 9.54
Energies without level shift correction:
7 1 2 1.16937022 -0.59397071 -189.98390081
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01134159 0.00757085
Space S -0.14777303 0.06173441
Space P -0.43485609 0.10006496
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 21.3%
S 15.1% 10.1%
P 0.2% 47.5% 1.7%
Initialization: 1.4%
Other: 2.8%
Total CPU: 9.5 seconds
=====================================
gnormi= 1.00757085 gnorms= 0.06173441 gnormp= 0.10006496 gnorm= 1.16937022
ecorri= -0.01134159 ecorrs= -0.14777303 ecorrp= -0.43485609 ecorr= -0.64478177
Reference coefficients greater than 0.0500000
=============================================
222220/22022\0 0.9095320
22222/022022\0 -0.2293011
22222002/0222\ 0.2199328
2222200/20222\ -0.1711460
222220/20022\2 -0.1012919
222220//\022\2 0.0673535
222220/20222\0 -0.0659193
222220/02222\0 -0.0658878
222220020/222\ 0.0631194
2222200/\/222\ 0.0576820
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00757085 -0.01134159 0.62015810
Singles 0.06173441 -0.14777299 -0.32082842
Pairs 0.10006496 -0.43485607 -0.94411146
Total 1.16937022 -0.59397066 -0.64478177
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.38993010
Nuclear energy 95.53596772
Kinetic energy 189.45844497
One electron energy -442.05576545
Two electron energy 156.48508586
Virial quotient -1.00304165
Correlation energy -0.64478177
!RSPT2 STATE 2.3 Energy -190.034711872975
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.99462810
Dipole moment /Debye 0.00000000 0.00000000 2.52792688
!RSPT expec <2.3|H|2.3> -189.942016602239
Correlation energy -0.64559353
!RSPT3 STATE 2.3 Energy -190.035523630972
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 115.43 35.87 34.28 36.10 2.48 6.57 0.02
REAL TIME * 118.92 SEC
DISK USED * 1.57 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 3 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 81 conf 115 CSFs
N elec internal: 12656 conf 31388 CSFs
N-1 el internal: 11270 conf 47726 CSFs
N-2 el internal: 4038 conf 24919 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.38802364
2 -189.38993010
1 -189.41433104
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-03
Number of N-2 electron functions: 196
Number of N-1 electron functions: 47726
Number of internal configurations: 7818
Number of singly external configurations: 2529676
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3660338
Total number of uncontracted configurations: 150945886
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.13D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314626
Zeroth-order valence energy: -14.28853336
Zeroth-order total energy: -122.39571190
First-order energy: -66.99231174
Diagonal Coupling coefficients finished. Storage: 3385660 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 674521 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 1.06525859 -0.01957758 -189.40760122 -0.01957758 -0.61905860 0.65D-01 0.12D+00 1.38
2 1 3 1.18178652 -0.66467042 -190.05269406 -0.64509284 0.00287635 0.62D-03 0.41D-03 2.60
3 1 3 1.17643446 -0.66473986 -190.05276350 -0.00006944 -0.00098732 0.26D-04 0.56D-05 3.80
4 1 3 1.17684948 -0.66489214 -190.05291579 -0.00015229 0.00007170 0.11D-05 0.23D-06 5.01
5 1 3 1.17684481 -0.66489177 -190.05291542 0.00000037 -0.00002113 0.10D-06 0.11D-07 6.21
6 1 3 1.17684813 -0.66489284 -190.05291648 -0.00000107 0.00000228 0.93D-08 0.75D-09 7.41
7 1 3 1.17684958 -0.66489328 -190.05291692 -0.00000044 -0.00000088 0.11D-08 0.74D-10 8.60
8 1 3 1.17684965 -0.66489330 -190.05291695 -0.00000003 0.00000010 0.15D-09 0.67D-11 9.80
Energies without level shift correction:
8 1 3 1.17684965 -0.61183841 -189.99986205
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00492209 0.00309931
Space S -0.12789861 0.06101204
Space P -0.47901771 0.11273830
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 11.2%
S 16.7% 11.5%
P 0.2% 53.8% 2.0%
Initialization: 1.4%
Other: 3.1%
Total CPU: 9.8 seconds
=====================================
gnormi= 1.00309931 gnorms= 0.06101204 gnormp= 0.11273830 gnorm= 1.17684965
ecorri= -0.00492209 ecorrs= -0.12789861 ecorrp= -0.47901771 ecorr= -0.66489330
Reference coefficients greater than 0.0500000
=============================================
22222002/0222\ 0.6931603
2222200/20222\ -0.5709322
222220/22022\0 -0.2658262
222220020/222\ 0.2059456
2222200/\/222\ 0.1898855
22222/022022\0 0.1290919
2222200//\222\ -0.1092343
2222200/02222\ 0.0670663
22222000/2222\ -0.0625805
222220002/222\ -0.0590310
RESULTS FOR STATE 3.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00309931 -0.00492208 0.65419542
Singles 0.06101204 -0.12789855 -0.27797833
Pairs 0.11273830 -0.47901769 -1.04111039
Total 1.17684965 -0.61183833 -0.66489330
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.38802364
Nuclear energy 95.53596772
Kinetic energy 190.15896658
One electron energy -445.17189032
Two electron energy 159.58300566
Virial quotient -0.99944231
Correlation energy -0.66489330
!RSPT2 STATE 3.3 Energy -190.052916947082
Properties without orbital relaxation:
!RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 0.05028476
Dipole moment /Debye 0.00000000 0.00000000 0.12780275
!RSPT expec <3.3|H|3.3> -189.950471596327
Correlation energy -0.66191664
!RSPT3 STATE 3.3 Energy -190.049940288807
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 151.56 36.13 35.87 34.28 36.10 2.48 6.57 0.02
REAL TIME * 155.66 SEC
DISK USED * 1.57 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: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 104 conf 139 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 12565 conf 48727 CSFs
N-2 el internal: 4851 conf 25732 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.62310939
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 48727
Number of internal configurations: 8200
Number of singly external configurations: 2585618
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3716662
Total number of uncontracted configurations: 155883922
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D+00 FXMAX= 0.61D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314626
Zeroth-order valence energy: -9.13773065
Zeroth-order total energy: -117.24490919
First-order energy: -72.37820020
Diagonal Coupling coefficients finished. Storage: 3556449 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 682795 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 1.05210742 -0.01563223 -189.63874162 -0.01563223 -0.61964992 0.52D-01 0.12D+00 0.73
2 1 1 1.16266095 -0.64816271 -190.27127210 -0.63253048 0.00574056 0.87D-03 0.64D-03 1.97
3 1 1 1.15524045 -0.64910541 -190.27221480 -0.00094271 -0.00204817 0.39D-04 0.15D-04 3.20
4 1 1 1.15583208 -0.64937208 -190.27248147 -0.00026666 0.00030169 0.21D-05 0.69D-06 4.42
5 1 1 1.15578213 -0.64936119 -190.27247058 0.00001089 -0.00007259 0.13D-06 0.36D-07 5.65
6 1 1 1.15578894 -0.64936348 -190.27247287 -0.00000229 0.00001494 0.90D-08 0.23D-08 6.89
7 1 1 1.15578845 -0.64936334 -190.27247273 0.00000014 -0.00000368 0.66D-09 0.15D-09 8.12
8 1 1 1.15578851 -0.64936336 -190.27247275 -0.00000002 0.00000087 0.50D-10 0.11D-10 9.34
Energies without level shift correction:
8 1 1 1.15578851 -0.60262680 -190.22573619
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00444209 0.00205680
Space S -0.12307365 0.04659494
Space P -0.47511106 0.10713677
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.6%
S 18.2% 11.9%
P 0.2% 58.1% 1.7%
Initialization: 1.6%
Other: 3.6%
Total CPU: 9.3 seconds
=====================================
gnormi= 1.00205680 gnorms= 0.04659494 gnormp= 0.10713677 gnorm= 1.15578851
ecorri= -0.00444209 ecorrs= -0.12307365 ecorrp= -0.47511106 ecorr= -0.64936336
Reference coefficients greater than 0.0500000
=============================================
22222002202220 0.9232886
22222002/\2220 -0.2781361
22222002002222 -0.1582482
2222200/2\2220 0.1285581
22222000222220 -0.1112714
2222200/\02222 0.0823528
2222200/\22220 -0.0739910
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 0.00205680 -0.00444209 0.63978989
Singles 0.04659494 -0.12307349 -0.26523701
Pairs 0.10713677 -0.47511097 -1.02391623
Total 1.15578851 -0.60262655 -0.64936336
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.62310939
Nuclear energy 95.53596772
Kinetic energy 190.01180010
One electron energy -446.59618511
Two electron energy 160.78774464
Virial quotient -1.00137188
Correlation energy -0.64936336
!RSPT2 STATE 1.1 Energy -190.272472747016
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.78103717
Dipole moment /Debye 0.00000000 0.00000000 -4.52664845
!RSPT expec <1.1|H|1.1> -190.200631996195
Correlation energy -0.66749387
!RSPT3 STATE 1.1 Energy -190.290603260027
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 188.09 36.53 36.13 35.87 34.28 36.10 2.48 6.57 0.02
REAL TIME * 192.80 SEC
DISK USED * 1.57 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 3 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 81 conf 115 CSFs
N elec internal: 12656 conf 31388 CSFs
N-1 el internal: 11270 conf 47726 CSFs
N-2 el internal: 4038 conf 24919 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.41433104
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-03
Number of N-2 electron functions: 196
Number of N-1 electron functions: 47726
Number of internal configurations: 7818
Number of singly external configurations: 2529676
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3660338
Total number of uncontracted configurations: 150945886
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.67D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314626
Zeroth-order valence energy: -12.59736932
Zeroth-order total energy: -120.70454786
First-order energy: -68.70978318
Diagonal Coupling coefficients finished. Storage: 3385660 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 674521 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 1.05240105 -0.01572032 -189.43005136 -0.01572032 -0.56172564 0.52D-01 0.93D-01 0.71
2 1 1 1.15267476 -0.62501318 -190.03934422 -0.60929286 -0.00147890 0.24D-03 0.12D-03 1.93
3 1 1 1.15663850 -0.62719572 -190.04152676 -0.00218254 -0.00059260 0.30D-05 0.60D-06 3.14
4 1 1 1.15683919 -0.62726449 -190.04159554 -0.00006878 -0.00002604 0.49D-07 0.11D-07 4.36
5 1 1 1.15685049 -0.62726802 -190.04159906 -0.00000353 -0.00000681 0.11D-08 0.19D-09 5.57
6 1 1 1.15685187 -0.62726843 -190.04159948 -0.00000041 -0.00000048 0.25D-10 0.51D-11 6.78
7 1 1 1.15685204 -0.62726848 -190.04159952 -0.00000005 -0.00000011 0.67D-12 0.11D-12 7.98
Energies without level shift correction:
7 1 1 1.15685204 -0.58021287 -189.99454391
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01066089 0.00616966
Space S -0.14295189 0.05413927
Space P -0.42660008 0.09654311
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.3%
S 17.7% 12.0%
P 0.4% 57.1% 2.1%
Initialization: 1.8%
Other: 3.6%
Total CPU: 8.0 seconds
=====================================
gnormi= 1.00616966 gnorms= 0.05413927 gnormp= 0.09654311 gnorm= 1.15685204
ecorri= -0.01066089 ecorrs= -0.14295189 ecorrp= -0.42660008 ecorr= -0.62726848
Reference coefficients greater than 0.0500000
=============================================
22222/022022\0 0.9457320
222220/22022\0 0.2571013
22222/020022\2 -0.1020782
22222/020222\0 -0.0694796
22222/0/\022\2 0.0689632
22222/002222\0 -0.0672207
22222002/0222\ -0.0551510
22222/02/\22\0 0.0542873
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00616966 -0.01066089 0.60421746
Singles 0.05413927 -0.14295188 -0.30909074
Pairs 0.09654311 -0.42660007 -0.92239520
Total 1.15685204 -0.58021285 -0.62726848
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.41433104
Nuclear energy 95.53596772
Kinetic energy 189.28457338
One electron energy -441.69604840
Two electron energy 156.11848116
Virial quotient -1.00399941
Correlation energy -0.62726848
!RSPT2 STATE 1.3 Energy -190.041599524346
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.25267491
Dipole moment /Debye 0.00000000 0.00000000 0.64219350
!RSPT expec <1.3|H|1.3> -189.968169563633
Correlation energy -0.64070922
!RSPT3 STATE 1.3 Energy -190.055040269500
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 222.43 34.33 36.53 36.13 35.87 34.28 36.10 2.48 6.57 0.02
REAL TIME * 227.69 SEC
DISK USED * 1.57 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 3 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 81 conf 115 CSFs
N elec internal: 12656 conf 31388 CSFs
N-1 el internal: 11270 conf 47726 CSFs
N-2 el internal: 4038 conf 24919 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.38993010
1 -189.41433104
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02
Number of N-2 electron functions: 196
Number of N-1 electron functions: 47726
Number of internal configurations: 7818
Number of singly external configurations: 2529676
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3660338
Total number of uncontracted configurations: 150945886
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.73D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314626
Zeroth-order valence energy: -12.32893052
Zeroth-order total energy: -120.43610906
First-order energy: -68.95382104
Diagonal Coupling coefficients finished. Storage: 3385660 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 674521 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 1.05303768 -0.01591130 -189.40584140 -0.01591130 -0.56710227 0.53D-01 0.95D-01 2.31
2 1 2 1.15466277 -0.62929069 -190.01922079 -0.61337938 -0.00075959 0.23D-03 0.11D-03 3.53
3 1 2 1.15821178 -0.63126777 -190.02119787 -0.00197708 -0.00056235 0.31D-05 0.50D-06 4.75
4 1 2 1.15837969 -0.63132599 -190.02125609 -0.00005823 -0.00001742 0.52D-07 0.11D-07 5.95
5 1 2 1.15838956 -0.63132908 -190.02125918 -0.00000309 -0.00000634 0.13D-08 0.19D-09 7.16
6 1 2 1.15839073 -0.63132944 -190.02125954 -0.00000035 -0.00000034 0.34D-10 0.67D-11 8.38
7 1 2 1.15839089 -0.63132949 -190.02125959 -0.00000005 -0.00000011 0.11D-11 0.15D-12 9.58
Energies without level shift correction:
7 1 2 1.15839089 -0.58381222 -189.97374232
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01031972 0.00604261
Space S -0.14128576 0.05420046
Space P -0.43220674 0.09814783
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 21.3%
S 15.0% 10.0%
P 0.2% 47.7% 1.5%
Initialization: 1.4%
Other: 2.9%
Total CPU: 9.6 seconds
=====================================
gnormi= 1.00604261 gnorms= 0.05420046 gnormp= 0.09814783 gnorm= 1.15839089
ecorri= -0.01031972 ecorrs= -0.14128576 ecorrp= -0.43220674 ecorr= -0.63132949
Reference coefficients greater than 0.0500000
=============================================
222220/22022\0 0.9095320
22222/022022\0 -0.2293011
22222002/0222\ 0.2199328
2222200/20222\ -0.1711460
222220/20022\2 -0.1012919
222220//\022\2 0.0673535
222220/20222\0 -0.0659193
222220/02222\0 -0.0658878
222220020/222\ 0.0631194
2222200/\/222\ 0.0576820
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00604261 -0.01031972 0.60901016
Singles 0.05420046 -0.14128575 -0.30557038
Pairs 0.09814783 -0.43220673 -0.93476926
Total 1.15839089 -0.58381220 -0.63132949
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.38993010
Nuclear energy 95.53596772
Kinetic energy 189.40358111
One electron energy -441.97549412
Two electron energy 156.41826682
Virial quotient -1.00326118
Correlation energy -0.63132949
!RSPT2 STATE 2.3 Energy -190.021259586613
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 1.00288767
Dipole moment /Debye 0.00000000 0.00000000 2.54891924
!RSPT expec <2.3|H|2.3> -189.945845646818
Correlation energy -0.64396751
!RSPT3 STATE 2.3 Energy -190.033897613903
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 258.36 35.93 34.33 36.53 36.13 35.87 34.28 36.10 2.48 6.57 0.02
REAL TIME * 264.17 SEC
DISK USED * 1.57 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 3 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 81 conf 115 CSFs
N elec internal: 12656 conf 31388 CSFs
N-1 el internal: 11270 conf 47726 CSFs
N-2 el internal: 4038 conf 24919 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.38802364
2 -189.38993010
1 -189.41433104
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-03
Number of N-2 electron functions: 196
Number of N-1 electron functions: 47726
Number of internal configurations: 7818
Number of singly external configurations: 2529676
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3660338
Total number of uncontracted configurations: 150945886
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.13D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314626
Zeroth-order valence energy: -9.67051733
Zeroth-order total energy: -117.77769587
First-order energy: -71.61032777
Diagonal Coupling coefficients finished. Storage: 3385660 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 674521 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 1.04884357 -0.01465307 -189.40267672 -0.01465307 -0.60284434 0.49D-01 0.12D+00 1.37
2 1 3 1.16370957 -0.64425539 -190.03227903 -0.62960231 0.00214958 0.31D-03 0.28D-03 2.59
3 1 3 1.15835401 -0.64394270 -190.03196634 0.00031269 -0.00068718 0.55D-05 0.23D-05 3.80
4 1 3 1.15874967 -0.64407498 -190.03209862 -0.00013228 0.00003475 0.13D-06 0.42D-07 5.01
5 1 3 1.15872937 -0.64406915 -190.03209279 0.00000583 -0.00000915 0.48D-08 0.96D-09 6.21
6 1 3 1.15873270 -0.64407016 -190.03209380 -0.00000101 0.00000059 0.22D-09 0.34D-10 7.42
7 1 3 1.15873260 -0.64407012 -190.03209377 0.00000003 -0.00000020 0.13D-10 0.15D-11 8.62
Energies without level shift correction:
7 1 3 1.15873260 -0.59645034 -189.98447399
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00439056 0.00232377
Space S -0.11732511 0.04654583
Space P -0.47473467 0.10986301
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 12.8%
S 16.4% 11.1%
P 0.2% 52.8% 2.1%
Initialization: 1.5%
Other: 3.1%
Total CPU: 8.6 seconds
=====================================
gnormi= 1.00232377 gnorms= 0.04654583 gnormp= 0.10986301 gnorm= 1.15873260
ecorri= -0.00439056 ecorrs= -0.11732511 ecorrp= -0.47473467 ecorr= -0.64407012
Reference coefficients greater than 0.0500000
=============================================
22222002/0222\ 0.6931603
2222200/20222\ -0.5709322
222220/22022\0 -0.2658262
222220020/222\ 0.2059456
2222200/\/222\ 0.1898855
22222/022022\0 0.1290919
2222200//\222\ -0.1092343
2222200/02222\ 0.0670663
22222000/2222\ -0.0625805
222220002/222\ -0.0590310
RESULTS FOR STATE 3.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00232377 -0.00439056 0.63458793
Singles 0.04654583 -0.11732512 -0.25338438
Pairs 0.10986301 -0.47473467 -1.02527368
Total 1.15873260 -0.59645035 -0.64407012
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.38802364
Nuclear energy 95.53596772
Kinetic energy 190.20760655
One electron energy -445.31993854
Two electron energy 159.75187706
Virial quotient -0.99907726
Correlation energy -0.64407012
!RSPT2 STATE 3.3 Energy -190.032093768048
Properties without orbital relaxation:
!RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 0.05649158
Dipole moment /Debye 0.00000000 0.00000000 0.14357788
!RSPT expec <3.3|H|3.3> -189.956697013415
Correlation energy -0.65894041
!RSPT3 STATE 3.3 Energy -190.046964055625
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 293.34 34.98 35.93 34.33 36.53 36.13 35.87 34.28 36.10 2.48 6.57
REAL TIME * 299.74 SEC
DISK USED * 1.57 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -190.046964055625
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-190.04696406 -190.03389761 -190.05504027 -190.29060326 -190.04994029 -190.03552363 -190.05644160 -190.29322827
**********************************************************************************************************************************
Molpro calculation terminated
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