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CASPT3/Data/archive/cyclopropenone_cas7pt3_avtz_S0min_sa4_3B1.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition1/1197435/molpro.96HujCunax/
Global scratch directory : /state/partition1/1197435/molpro.96HujCunax/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1197435/molpro.96HujCunax/
id : irsamc
Nodes nprocs
compute-15-0.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.01 sec
***,cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 B1 singlet state
memory,2000,m
file,2,cycloprop_sa4cas7_avtz_b1.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,28,2,0
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,28,1,0}
{RS3,shift=0.3
wf,28,2,0}
{RS3,shift=0.3
wf,28,2,0
state,1,2}
{RS3,shift=0.3
wf,28,2,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0}
{RS3,shift=0.3,ipea=0.25
wf,28,2,0}
{RS3,shift=0.3,ipea=0.25
wf,28,2,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,28,2,0
state,1,3}
Commands initialized (810), CPU time= 0.00 sec, 661 directives.
Default parameters read. Elapsed time= 0.14 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 B1 sin
64 bit serial version DATE: 02-Feb-22 TIME: 23:19:28
**********************************************************************************************************************************
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_b1.wfu assigned. Implementation=df Size= 27.47 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) = -1.85168539 -0.18282214 1.18958117 -0.27412768
_ENERGY(1:4) = -189.62958877 -189.44876725 -189.37707542 -189.35004860
_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) = 5.41607129 5.41607129 5.41607129 5.41607129
_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) = -0.14003056 -0.15591475 -0.00000000 0.10533640 -0.00000000 -0.00000000
_TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:6) = -0.00000000 -0.00000000 0.02857164 -0.00000000 -0.00536709 -3.20106555
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 12 27.47 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145
BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.12 0.01
REAL TIME * 0.47 SEC
DISK USED * 38.95 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: 1.28 SEC, REAL TIME: 1.66 SEC
SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.02 SEC, REAL TIME: 1.25 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 12 27.47 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145
BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 6.75 6.62 0.01
REAL TIME * 8.20 SEC
DISK USED * 1.56 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=2
Number of states: 3
Number of CSFs: 121 (308 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: 2414
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 -189.45137001 -189.45137001 0.00000000 0.00000008 0.00000000 0.00000000 0.45E-06 1.51
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.42E-09)
Final energy: -189.45137001
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99825
2.1 2.00000 0.00000 3 1 s 1.00057
3.1 2.00000 0.00000 1 1 s 1.00012
4.1 2.00000 0.00000 3 2 s 0.43936 3 1 pz 0.26242 4 2 s 0.81684
5.1 2.00000 0.00000 1 2 s 0.74622 1 1 py -0.32718 3 2 s 0.36085 3 1 pz -0.33973
6.1 2.00000 0.00000 1 2 s -0.40031 1 1 pz 0.46413 3 2 s 0.49196 4 2 s -0.30247
4 1 pz -0.37356 5 1 s -0.50100 5 3 s 0.25392
7.1 2.00000 0.00000 1 1 pz 0.25469 1 1 py -0.38931 3 1 pz -0.42121 4 2 s 0.33621
4 1 pz 0.61661 5 1 s -0.44682
8.1 2.00000 0.00000 1 1 pz 0.43466 1 1 py 0.76495 3 1 pz -0.31013 4 1 pz 0.28864
5 1 s 0.34829
9.1 1.00000 0.00000 1 5 s 2.04136 1 4 pz 1.02446 1 4 py -1.23444 3 4 s -0.51787
3 5 s -4.72747 3 4 pz 0.82729 4 5 s 0.71777 4 4 pz -0.27470
5 4 s 1.71017
10.1 1.00000 0.00000 1 4 s 2.08042 1 5 s 6.73321 1 3 py 0.43677 1 4 pz 2.27870
1 4 py -1.15220 3 4 s -1.16412 3 5 s -10.24919 3 4 pz 1.81035
3 3 d0 -0.28991 4 5 s 1.49384 4 4 pz -0.53342 5 2 s -0.35756
5 3 s -2.24322 5 4 s 0.39270 5 3 pz -0.32099 5 3 py 0.34518
1.2 1.00000 0.00000 1 1 px 0.54207 3 1 px 0.53645 4 1 px 0.37614
2.2 1.00000 0.00000 1 1 px 0.50664 4 1 px -0.76368
3.2 1.00000 0.00000 1 1 px -0.51846 3 1 px 0.87392 4 1 px -0.68347
1.3 2.00000 0.00000 1 1 s 1.00044
2.3 2.00000 0.00000 1 2 s 0.73066 1 1 py 0.34664 3 1 py 0.28048 5 1 s 0.61212
5 3 s -0.29810
3.3 2.00000 0.00000 1 1 pz 0.51508 3 1 py 0.59047 4 1 py 0.40748 5 1 s -0.47668
5 3 s 0.25584
4.3 1.00000 0.00000 1 4 s -0.30093 1 1 pz -0.43425 1 3 py 0.25026 4 1 py 0.84195
1.4 1.00000 0.00000 1 1 px 0.93441
CI Coefficients of symmetry 1
=============================
00 220 2 0 0.93544658
00 2ab 2 0 -0.18876724
00 2ba 2 0 0.18876724
00 200 2 2 -0.09790097
00 ab0 2 2 0.09171130
00 ba0 2 2 -0.09171130
00 202 2 0 -0.08570120
00 022 2 0 -0.06808855
00 ab2 2 0 -0.06517450
00 ba2 2 0 0.06517450
00 020 2 2 -0.06491198
Energy: -189.62958876
CI Coefficients of symmetry 2
=============================
00 220 b a 0.68041310 -0.00115838 0.00130880
00 220 a b -0.68041310 0.00115838 -0.00130880
a0 2b0 2 0 0.00136519 0.67521602 0.11811751
b0 2a0 2 0 -0.00136519 -0.67521602 -0.11811751
0a 2b0 2 0 -0.00240653 -0.11671351 0.67492856
0b 2a0 2 0 0.00240653 0.11671351 -0.67492856
00 2ab b a 0.12663622 -0.00271522 0.00128042
00 2ba a b 0.12663622 -0.00271522 0.00128042
a0 bab 2 0 0.00034760 -0.11013925 -0.01365631
b0 aba 2 0 0.00034760 -0.11013925 -0.01365631
0a bab 2 0 0.00077991 0.02200554 -0.10764883
0b aba 2 0 0.00077991 0.02200554 -0.10764883
00 2bb a a -0.07692477 0.00112797 -0.00010657
00 2aa b b -0.07692477 0.00112797 -0.00010657
a0 0b2 2 0 -0.00002137 -0.06982377 -0.00947201
b0 0a2 2 0 0.00002137 0.06982377 0.00947201
0a 0b2 2 0 0.00033856 0.01385957 -0.06868521
0b 0a2 2 0 -0.00033856 -0.01385957 0.06868521
b0 aab 2 0 -0.00023956 0.06274846 -0.00476928
a0 bba 2 0 -0.00023956 0.06274846 -0.00476928
00 a2a b b -0.06186555 0.00049023 -0.00010858
00 b2b a a -0.06186555 0.00049023 -0.00010858
0a bba 2 0 -0.00045667 -0.02287250 0.05848494
0b aab 2 0 -0.00045667 -0.02287250 0.05848494
00 022 b a -0.05754634 0.00030264 -0.00021037
00 022 a b 0.05754634 -0.00030264 0.00021037
Energy: -189.44876726 -189.37707542 -189.35004860
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -189.629588758471
Nuclear energy 95.53596772
Kinetic energy 190.00750727
One electron energy -447.53144528
Two electron energy 162.36588880
Virial ratio 1.99801103
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.85168506
Dipole moment /Debye 0.00000000 0.00000000 -4.70620572
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -189.448767256127
Nuclear energy 95.53596772
Kinetic energy 189.75243507
One electron energy -446.26298286
Two electron energy 161.27824789
Virial ratio 1.99839966
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.18282267
Dipole moment /Debye 0.00000000 0.00000000 -0.46465845
Results for state 2.2
=====================
!MCSCF STATE 2.2 Energy -189.377075419495
Nuclear energy 95.53596772
Kinetic energy 188.79519769
One electron energy -441.66043623
Two electron energy 156.74739309
Virial ratio 2.00308206
!MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 1.18958108
Dipole moment /Debye 0.00000000 0.00000000 3.02341549
Results for state 3.2
=====================
!MCSCF STATE 3.2 Energy -189.350048602504
Nuclear energy 95.53596772
Kinetic energy 188.80654193
One electron energy -441.85154985
Two electron energy 156.96553353
Virial ratio 2.00287864
!MCSCF STATE 3.2 Dipole moment 0.00000000 0.00000000 -0.27412755
Dipole moment /Debye 0.00000000 0.00000000 -0.69671711
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> -1.851685063319 au = -4.706205723230 Debye
!MCSCF expec <1.2|DMZ|1.2> -0.182822672148 au = -0.464658447079 Debye
!MCSCF expec <2.2|DMZ|2.2> 1.189581084578 au = 3.023415492942 Debye
!MCSCF expec <3.2|DMZ|3.2> -0.274127554295 au = -0.696717109445 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMX|1.2> -0.140030481801 au = -0.355898671936 Debye
!MCSCF trans <1.1|DMX|2.2> -0.155914702527 au = -0.396269689648 Debye
!MCSCF trans <1.1|DMX|3.2> 0.105336393916 au = 0.267720872050 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.68019 4 1 s 0.99825
2.1 2.00000 -11.40626 3 1 s 1.00057
3.1 2.00000 -11.34564 1 1 s 1.00012
4.1 2.00000 -1.49231 3 2 s 0.43936 3 1 pz 0.26242 4 2 s 0.81684
5.1 2.00000 -1.26099 1 2 s 0.74622 1 1 py -0.32718 3 2 s 0.36085 3 1 pz -0.33973
6.1 2.00000 -0.83642 1 2 s -0.40031 1 1 pz 0.46413 3 2 s 0.49196 4 2 s -0.30247
4 1 pz -0.37356 5 1 s -0.50100 5 3 s 0.25392
7.1 2.00000 -0.77419 1 1 pz 0.25469 1 1 py -0.38931 3 1 pz -0.42121 4 2 s 0.33621
4 1 pz 0.61661 5 1 s -0.44682
8.1 2.00000 -0.60712 1 1 pz 0.43466 1 1 py 0.76495 3 1 pz -0.31013 4 1 pz 0.28864
5 1 s 0.34829
9.1 0.25060 0.02073 1 4 s -0.37741 1 5 s 0.37618 1 3 py -0.32963 1 4 pz 0.45129
1 4 py -0.92394 3 5 s -2.14598 3 4 pz 0.37154 4 5 s 0.34069
5 3 s 0.47689 5 4 s 1.56711
10.1 0.24954 0.04885 1 4 s 2.04956 1 5 s 7.02579 1 3 py 0.36879 1 4 pz 2.45730
1 4 py -1.41342 1 3 d2+ -0.25736 3 4 s -1.25405 3 5 s -11.08104
3 4 pz 1.95544 3 3 d0 -0.32570 4 5 s 1.62194 4 4 pz -0.58355
5 2 s -0.35668 5 3 s -2.19276 5 4 s 0.78933 5 3 pz -0.33166
5 3 py 0.34220
1.2 1.91594 -0.62416 1 1 px 0.40533 3 1 px 0.53534 4 1 px 0.55637
2.2 1.48010 -0.40792 1 1 px 0.63655 4 1 px -0.63127
3.2 0.08210 0.18994 1 1 px -0.49984 3 1 px 0.87863 4 1 px -0.69553
1.3 2.00000 -11.34413 1 1 s 1.00044
2.3 2.00000 -0.85731 1 2 s 0.73066 1 1 py 0.34664 3 1 py 0.28048 5 1 s 0.61212
5 3 s -0.29810
3.3 2.00000 -0.65460 1 1 pz 0.51508 3 1 py 0.59047 4 1 py 0.40748 5 1 s -0.47668
5 3 s 0.25584
4.3 1.74901 -0.45555 1 4 s -0.30093 1 1 pz -0.43425 1 3 py 0.25026 4 1 py 0.84195
1.4 0.27271 0.04362 1 1 px 0.93441
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 0.94368653
00 2ab 2 0 -0.16227063
00 2ba 2 0 0.16227063
00 200 2 2 -0.13929564
00 022 2 0 -0.09956428
00 ab0 2 2 0.07297869
00 ba0 2 2 -0.07297869
00 202 2 0 -0.06246541
00 ab2 2 0 -0.06117286
00 ba2 2 0 0.06117286
Energy: -189.62958876
CI Coefficients of symmetry 2
=============================
00 220 a b -0.67568877 0.00104462 -0.00124174
00 220 b a 0.67568877 -0.00104462 0.00124174
b0 2a0 2 0 -0.00050733 -0.66372589 0.05557604
a0 2b0 2 0 0.00050733 0.66372589 -0.05557604
0b 2a0 2 0 0.00327283 -0.03823198 -0.65657447
0a 2b0 2 0 -0.00327283 0.03823198 0.65657447
0b a20 2 0 0.00466879 0.04486471 0.18785437
0a b20 2 0 -0.00466879 -0.04486471 -0.18785437
b0 a20 2 0 0.00560596 0.15801915 0.03297019
a0 b20 2 0 -0.00560596 -0.15801915 -0.03297019
00 2ab b a 0.15126292 -0.00287540 0.00139210
00 2ba a b 0.15126292 -0.00287540 0.00139210
a0 bab 2 0 -0.00046302 -0.11671510 0.01332637
b0 aba 2 0 -0.00046302 -0.11671510 0.01332637
0b aba 2 0 0.00035075 -0.00357680 -0.11151551
0a bab 2 0 0.00035075 -0.00357680 -0.11151551
00 2aa b b -0.08977061 0.00121437 -0.00013070
00 2bb a a -0.08977061 0.00121437 -0.00013070
a0 bba 2 0 0.00003614 0.07567827 -0.01810312
b0 aab 2 0 0.00003614 0.07567827 -0.01810312
a0 0b2 2 0 0.00006407 -0.07281744 0.00834432
b0 0a2 2 0 -0.00006407 0.07281744 -0.00834432
0b 0a2 2 0 -0.00049266 0.00259148 0.07000456
0a 0b2 2 0 0.00049266 -0.00259148 -0.07000456
0b aab 2 0 -0.00039558 -0.00573730 0.06569292
0a bba 2 0 -0.00039558 -0.00573730 0.06569292
00 2ba b a -0.06149231 0.00166104 -0.00126141
00 2ab a b -0.06149231 0.00166104 -0.00126141
00 202 b a -0.05426724 -0.00004892 0.00000027
00 202 a b 0.05426724 0.00004892 -0.00000027
Energy: -189.44876726 -189.37707542 -189.35004860
**********************************************************************************************************************************
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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145
BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 9.27 2.52 6.62 0.01
REAL TIME * 10.87 SEC
DISK USED * 1.56 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: 0.58 sec, npass= 1 Memory used: 1.62 MW
Number of p-space configurations: 2
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.62958876
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 48727
Number of internal configurations: 8200
Number of singly external configurations: 2585618
Number of doubly external configurations: 1116770
Total number of contracted configurations: 3710588
Total number of uncontracted configurations: 155883922
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.84D-01 FXMAX= 0.42D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64313078
Zeroth-order valence energy: -14.10299309
Zeroth-order total energy: -122.21015616
First-order energy: -67.41943260
Diagonal Coupling coefficients finished. Storage: 3556394 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 682582 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 1.05676844 -0.01703053 -189.64661929 -0.01703053 -0.62471350 0.57D-01 0.12D+00 1.48
2 1 1 1.16734752 -0.65568435 -190.28527310 -0.63865381 0.00638372 0.87D-03 0.50D-03 2.72
3 1 1 1.16004893 -0.65602247 -190.28561123 -0.00033812 -0.00163677 0.33D-04 0.92D-05 3.96
4 1 1 1.16049261 -0.65621497 -190.28580372 -0.00019250 0.00023396 0.15D-05 0.38D-06 5.20
5 1 1 1.16046232 -0.65620823 -190.28579699 0.00000674 -0.00004817 0.80D-07 0.17D-07 6.43
6 1 1 1.16046552 -0.65620931 -190.28579807 -0.00000109 0.00000945 0.46D-08 0.94D-09 7.67
7 1 1 1.16046537 -0.65620927 -190.28579802 0.00000005 -0.00000207 0.27D-09 0.52D-10 8.89
Energies without level shift correction:
7 1 1 1.16046537 -0.60806965 -190.23765841
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00460532 0.00223221
Space S -0.12496246 0.04991580
Space P -0.47850188 0.10831736
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.4%
S 16.6% 10.7%
P 0.2% 52.9% 1.3%
Initialization: 10.6%
Other: 3.3%
Total CPU: 8.9 seconds
=====================================
gnormi= 1.00223221 gnorms= 0.04991580 gnormp= 0.10831736 gnorm= 1.16046537
ecorri= -0.00460532 ecorrs= -0.12496246 ecorrp= -0.47850188 ecorr= -0.65620927
Reference coefficients greater than 0.0500000
=============================================
22222002202220 0.9436865
22222002/\2220 -0.2294855
22222002002222 -0.1392954
2222200/\02222 0.1032071
22222000222220 -0.0995649
2222200/\22220 -0.0865118
22222002022220 -0.0624649
2222200/2\2220 0.0525695
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
67 1.4 1.4 15.3 15.3 1 1 1 0.05308924
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 0.00223221 -0.00460532 0.64627001
Singles 0.04991580 -0.12496280 -0.26971132
Pairs 0.10831736 -0.47850206 -1.03276795
Total 1.16046537 -0.60807019 -0.65620927
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.62958876
Nuclear energy 95.53596772
Kinetic energy 189.93341789
One electron energy -446.45193613
Two electron energy 160.63017039
Virial quotient -1.00185528
Correlation energy -0.65620927
!RSPT2 STATE 1.1 Energy -190.285798024459
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68212068
Dipole moment /Debye 0.00000000 0.00000000 -4.27524428
!RSPT expec <1.1|H|1.1> -190.203501651419
Correlation energy -0.66600635
!RSPT3 STATE 1.1 Energy -190.295595112092
**********************************************************************************************************************************
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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145
BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 45.38 36.10 2.52 6.62 0.01
REAL TIME * 47.60 SEC
DISK USED * 1.56 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: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 91 conf 121 CSFs
N elec internal: 13048 conf 31990 CSFs
N-1 el internal: 11949 conf 48069 CSFs
N-2 el internal: 4424 conf 25564 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: 11
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.44876726
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.73D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 48069
Number of internal configurations: 7990
Number of singly external configurations: 2539994
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3670828
Total number of uncontracted configurations: 154851000
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.91D-01 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64313078
Zeroth-order valence energy: -14.30504994
Zeroth-order total energy: -122.41221301
First-order energy: -67.03655424
Diagonal Coupling coefficients finished. Storage: 3491311 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 679581 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 1.07754471 -0.02326341 -189.47203067 -0.02326341 -0.64522904 0.78D-01 0.12D+00 0.63
2 1 1 1.19309276 -0.69725045 -190.14601770 -0.67398703 0.00606755 0.18D-02 0.51D-03 1.85
3 1 1 1.18803853 -0.69894440 -190.14771166 -0.00169396 -0.00220745 0.99D-04 0.14D-04 3.06
4 1 1 1.18843794 -0.69916803 -190.14793529 -0.00022363 0.00031884 0.10D-04 0.78D-06 4.25
5 1 1 1.18846696 -0.69918380 -190.14795105 -0.00001576 -0.00009335 0.12D-05 0.80D-07 5.45
6 1 1 1.18845508 -0.69918092 -190.14794818 0.00000287 0.00002265 0.17D-06 0.85D-08 6.65
7 1 1 1.18846231 -0.69918313 -190.14795038 -0.00000220 -0.00000710 0.23D-07 0.12D-08 7.84
8 1 1 1.18845980 -0.69918245 -190.14794971 0.00000067 0.00000217 0.36D-08 0.17D-09 9.03
9 1 1 1.18846083 -0.69918274 -190.14794999 -0.00000028 -0.00000073 0.52D-09 0.26D-10 10.22
Energies without level shift correction:
9 1 1 1.18846083 -0.64264449 -190.09141174
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01329040 0.00941710
Space S -0.16093941 0.07041830
Space P -0.46841468 0.10862544
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.4%
S 18.0% 11.9%
P 0.2% 59.3% 2.1%
Initialization: 1.4%
Other: 3.7%
Total CPU: 10.2 seconds
=====================================
gnormi= 1.00941710 gnorms= 0.07041830 gnormp= 0.10862544 gnorm= 1.18846083
ecorri= -0.01329040 ecorrs= -0.16093941 ecorrp= -0.46841468 ecorr= -0.69918274
Reference coefficients greater than 0.0500000
=============================================
222220022022/\ 0.9555682
22222002/\22/\ 0.2127552
22222002//22\\ 0.1554873
222220020222/\ -0.0767458
2222200/2/22\\ 0.0709979
222220002222/\ -0.0683658
Internal coefficients greater than 0.0500000
=============================================
22222002/\2/2\ 0.0677055
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 0.00941710 -0.01329041 0.67026372
Singles 0.07041830 -0.16093963 -0.35019715
Pairs 0.10862544 -0.46841473 -1.01924931
Total 1.18846083 -0.64264476 -0.69918274
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.44876726
Nuclear energy 95.53596772
Kinetic energy 189.95822956
One electron energy -445.53678909
Two electron energy 159.85287138
Virial quotient -1.00099875
Correlation energy -0.69918274
!RSPT2 STATE 1.2 Energy -190.147949993602
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.31511118
Dipole moment /Debye 0.00000000 0.00000000 -0.80088027
!RSPT expec <1.2|H|1.2> -190.025761379566
Correlation energy -0.68573507
!RSPT3 STATE 1.2 Energy -190.134502324846
**********************************************************************************************************************************
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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145
BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 82.43 37.05 36.10 2.52 6.62 0.01
REAL TIME * 85.27 SEC
DISK USED * 1.56 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: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 91 conf 121 CSFs
N elec internal: 13048 conf 31990 CSFs
N-1 el internal: 11949 conf 48069 CSFs
N-2 el internal: 4424 conf 25564 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: 11
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.37707542
1 -189.44876726
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-03
Number of N-2 electron functions: 196
Number of N-1 electron functions: 48069
Number of internal configurations: 7990
Number of singly external configurations: 2539994
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3670828
Total number of uncontracted configurations: 154851000
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.75D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64313078
Zeroth-order valence energy: -17.13993456
Zeroth-order total energy: -125.24709763
First-order energy: -64.12997779
Diagonal Coupling coefficients finished. Storage: 3491311 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 679581 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 1.04869189 -0.01460757 -189.39168299 -0.01460757 -0.55878218 0.49D-01 0.99D-01 1.38
2 1 2 1.15132176 -0.61774621 -189.99482163 -0.60313865 -0.00125432 0.12D-03 0.12D-03 2.59
3 1 2 1.15539610 -0.61958969 -189.99666511 -0.00184347 -0.00029116 0.14D-05 0.40D-06 3.80
4 1 2 1.15559777 -0.61965368 -189.99672910 -0.00006399 -0.00001231 0.24D-07 0.65D-08 5.01
5 1 2 1.15560885 -0.61965705 -189.99673247 -0.00000337 -0.00000224 0.67D-09 0.11D-09 6.21
6 1 2 1.15560995 -0.61965738 -189.99673280 -0.00000033 -0.00000017 0.22D-10 0.36D-11 7.41
7 1 2 1.15561008 -0.61965742 -189.99673284 -0.00000004 -0.00000003 0.75D-12 0.11D-12 8.61
Energies without level shift correction:
7 1 2 1.15561008 -0.57297439 -189.95004981
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00636482 0.00311917
Space S -0.12079761 0.04972538
Space P -0.44581197 0.10276553
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 12.7%
S 16.5% 10.8%
P 0.2% 53.1% 1.9%
Initialization: 1.6%
Other: 3.3%
Total CPU: 8.6 seconds
=====================================
gnormi= 1.00311917 gnorms= 0.04972538 gnormp= 0.10276553 gnorm= 1.15561008
ecorri= -0.00636482 ecorrs= -0.12079761 ecorrp= -0.44581197 ecorr= -0.61965742
Reference coefficients greater than 0.0500000
=============================================
22222/02\02220 0.9386487
22222/0\202220 -0.2234738
22222/0\/\2220 -0.1923925
22222/00\22220 -0.1029785
22222/0/\\2220 0.0710793
222220/\202220 -0.0634525
22222/0\002222 0.0600157
222220/2\02220 0.0540858
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 0.00311917 -0.00636482 0.60589062
Singles 0.04972538 -0.12079760 -0.26127915
Pairs 0.10276553 -0.44581196 -0.96426889
Total 1.15561008 -0.57297438 -0.61965742
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.37707542
Nuclear energy 95.53596772
Kinetic energy 189.56413146
One electron energy -441.90164316
Two electron energy 156.36894261
Virial quotient -1.00228208
Correlation energy -0.61965742
!RSPT2 STATE 2.2 Energy -189.996732836729
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 1.18485158
Dipole moment /Debye 0.00000000 0.00000000 3.01139509
!RSPT expec <2.2|H|2.2> -189.923388677530
Correlation energy -0.63132512
!RSPT3 STATE 2.2 Energy -190.008400534566
**********************************************************************************************************************************
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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145
BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 117.86 35.43 37.05 36.10 2.52 6.62 0.01
REAL TIME * 121.24 SEC
DISK USED * 1.56 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: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 91 conf 121 CSFs
N elec internal: 13048 conf 31990 CSFs
N-1 el internal: 11949 conf 48069 CSFs
N-2 el internal: 4424 conf 25564 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: 11
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.35004860
2 -189.37707542
1 -189.44876726
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-03
Number of N-2 electron functions: 196
Number of N-1 electron functions: 48069
Number of internal configurations: 7990
Number of singly external configurations: 2539994
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3670828
Total number of uncontracted configurations: 154851000
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.73D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64313078
Zeroth-order valence energy: -16.95982175
Zeroth-order total energy: -125.06698482
First-order energy: -64.28306378
Diagonal Coupling coefficients finished. Storage: 3491311 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 679581 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 1.04869536 -0.01460861 -189.36465721 -0.01460861 -0.56143874 0.49D-01 0.10D+00 1.55
2 1 3 1.15266251 -0.62034167 -189.97039027 -0.60573306 -0.00110104 0.12D-03 0.11D-03 2.75
3 1 3 1.15648099 -0.62207811 -189.97212671 -0.00173644 -0.00029437 0.15D-05 0.36D-06 3.96
4 1 3 1.15665997 -0.62213524 -189.97218384 -0.00005713 -0.00001146 0.29D-07 0.75D-08 5.16
5 1 3 1.15666994 -0.62213827 -189.97218688 -0.00000304 -0.00000239 0.76D-09 0.11D-09 6.35
6 1 3 1.15667084 -0.62213854 -189.97218715 -0.00000027 -0.00000016 0.25D-10 0.46D-11 7.55
7 1 3 1.15667097 -0.62213858 -189.97218718 -0.00000004 -0.00000003 0.78D-12 0.97D-13 8.74
Energies without level shift correction:
7 1 3 1.15667097 -0.57513729 -189.92518589
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00654635 0.00325614
Space S -0.12042632 0.04959811
Space P -0.44816462 0.10381672
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 14.4%
S 16.0% 10.6%
P 0.2% 51.9% 1.8%
Initialization: 1.6%
Other: 3.3%
Total CPU: 8.7 seconds
=====================================
gnormi= 1.00325614 gnorms= 0.04959811 gnormp= 0.10381672 gnorm= 1.15667097
ecorri= -0.00654635 ecorrs= -0.12042632 ecorrp= -0.44816462 ecorr= -0.62213858
Reference coefficients greater than 0.0500000
=============================================
222220/2\02220 0.9285365
222220/\202220 -0.2656661
222220/\/\2220 -0.1772082
222220/0\22220 -0.0990014
222220//\\2220 0.0793671
22222/02\02220 -0.0785964
222220/\002222 0.0656393
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 0.00325614 -0.00654635 0.60797590
Singles 0.04959811 -0.12042631 -0.26053556
Pairs 0.10381672 -0.44816461 -0.96957893
Total 1.15667097 -0.57513728 -0.62213858
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.35004860
Nuclear energy 95.53596772
Kinetic energy 189.57248420
One electron energy -442.06242045
Two electron energy 156.55426555
Virial quotient -1.00210844
Correlation energy -0.62213858
!RSPT2 STATE 3.2 Energy -189.972187184219
Properties without orbital relaxation:
!RSPT2 STATE 3.2 Dipole moment 0.00000000 0.00000000 -0.24778715
Dipole moment /Debye 0.00000000 0.00000000 -0.62977086
!RSPT expec <3.2|H|3.2> -189.897697585935
Correlation energy -0.63344969
!RSPT3 STATE 3.2 Energy -189.983498288487
**********************************************************************************************************************************
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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145
BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 153.40 35.53 35.43 37.05 36.10 2.52 6.62 0.01
REAL TIME * 157.31 SEC
DISK USED * 1.56 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: 2
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.62958876
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 48727
Number of internal configurations: 8200
Number of singly external configurations: 2585618
Number of doubly external configurations: 1116770
Total number of contracted configurations: 3710588
Total number of uncontracted configurations: 155883922
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.84D-01 FXMAX= 0.42D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64313078
Zeroth-order valence energy: -9.18202630
Zeroth-order total energy: -117.28918937
First-order energy: -72.34039939
Diagonal Coupling coefficients finished. Storage: 3556394 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 682582 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 1.05067995 -0.01520399 -189.64479274 -0.01520399 -0.61889792 0.51D-01 0.12D+00 0.69
2 1 1 1.16262599 -0.64990714 -190.27949590 -0.63470315 0.00542039 0.58D-03 0.45D-03 1.95
3 1 1 1.15525378 -0.64991337 -190.27950213 -0.00000623 -0.00135676 0.17D-04 0.64D-05 3.18
4 1 1 1.15572140 -0.65009496 -190.27968372 -0.00018159 0.00016887 0.61D-06 0.21D-06 4.43
5 1 1 1.15568735 -0.65008603 -190.27967479 0.00000893 -0.00003215 0.26D-07 0.76D-08 5.66
6 1 1 1.15569149 -0.65008733 -190.27967609 -0.00000130 0.00000554 0.12D-08 0.34D-09 6.89
7 1 1 1.15569111 -0.65008721 -190.27967597 0.00000012 -0.00000110 0.58D-10 0.15D-10 8.14
8 1 1 1.15569116 -0.65008723 -190.27967598 -0.00000002 0.00000022 0.29D-11 0.76D-12 9.38
Energies without level shift correction:
8 1 1 1.15569116 -0.60337988 -190.23296864
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00447249 0.00208769
Space S -0.12098261 0.04563327
Space P -0.47792478 0.10797020
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.3%
S 18.7% 11.9%
P 0.2% 58.6% 1.5%
Initialization: 1.5%
Other: 3.3%
Total CPU: 9.4 seconds
=====================================
gnormi= 1.00208769 gnorms= 0.04563327 gnormp= 0.10797020 gnorm= 1.15569116
ecorri= -0.00447249 ecorrs= -0.12098261 ecorrp= -0.47792478 ecorr= -0.65008723
Reference coefficients greater than 0.0500000
=============================================
22222002202220 0.9436865
22222002/\2220 -0.2294855
22222002002222 -0.1392954
2222200/\02222 0.1032071
22222000222220 -0.0995649
2222200/\22220 -0.0865118
22222002022220 -0.0624649
2222200/2\2220 0.0525695
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 0.00208769 -0.00447249 0.64044975
Singles 0.04563327 -0.12098257 -0.26069559
Pairs 0.10797020 -0.47792476 -1.02984139
Total 1.15569116 -0.60337983 -0.65008723
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.62958876
Nuclear energy 95.53596772
Kinetic energy 190.00344605
One electron energy -446.58320662
Two electron energy 160.76756292
Virial quotient -1.00145382
Correlation energy -0.65008723
!RSPT2 STATE 1.1 Energy -190.279675984976
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.72078589
Dipole moment /Debye 0.00000000 0.00000000 -4.37351500
!RSPT expec <1.1|H|1.1> -190.204634971551
Correlation energy -0.66457580
!RSPT3 STATE 1.1 Energy -190.294164555498
**********************************************************************************************************************************
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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145
BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 189.98 36.58 35.53 35.43 37.05 36.10 2.52 6.62 0.01
REAL TIME * 194.52 SEC
DISK USED * 1.56 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: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 91 conf 121 CSFs
N elec internal: 13048 conf 31990 CSFs
N-1 el internal: 11949 conf 48069 CSFs
N-2 el internal: 4424 conf 25564 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: 11
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.44876726
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.73D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 48069
Number of internal configurations: 7990
Number of singly external configurations: 2539994
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3670828
Total number of uncontracted configurations: 154851000
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.91D-01 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64313078
Zeroth-order valence energy: -9.60241851
Zeroth-order total energy: -117.70958158
First-order energy: -71.73918568
Diagonal Coupling coefficients finished. Storage: 3491311 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 679581 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 1.06313627 -0.01894088 -189.46770814 -0.01894088 -0.62960565 0.63D-01 0.11D+00 0.64
2 1 1 1.17784682 -0.67851222 -190.12727947 -0.65957134 0.00439076 0.91D-03 0.38D-03 1.84
3 1 1 1.17236241 -0.67935531 -190.12812257 -0.00084309 -0.00154109 0.27D-04 0.63D-05 3.05
4 1 1 1.17289150 -0.67956525 -190.12833250 -0.00020994 0.00015400 0.13D-05 0.17D-06 4.26
5 1 1 1.17286601 -0.67955953 -190.12832679 0.00000572 -0.00004008 0.75D-07 0.81D-08 5.47
6 1 1 1.17287177 -0.67956139 -190.12832865 -0.00000186 0.00000647 0.52D-08 0.41D-09 6.67
7 1 1 1.17287200 -0.67956141 -190.12832867 -0.00000002 -0.00000167 0.37D-09 0.27D-10 7.87
Energies without level shift correction:
7 1 1 1.17287200 -0.62769981 -190.07646707
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01189723 0.00737654
Space S -0.15100640 0.05929365
Space P -0.46479619 0.10620181
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.4%
S 18.2% 11.7%
P 0.3% 58.2% 1.9%
Initialization: 1.8%
Other: 3.6%
Total CPU: 7.9 seconds
=====================================
gnormi= 1.00737654 gnorms= 0.05929365 gnormp= 0.10620181 gnorm= 1.17287200
ecorri= -0.01189723 ecorrs= -0.15100640 ecorrp= -0.46479619 ecorr= -0.67956141
Reference coefficients greater than 0.0500000
=============================================
222220022022/\ 0.9555682
22222002/\22/\ 0.2127552
22222002//22\\ 0.1554873
222220020222/\ -0.0767458
2222200/2/22\\ 0.0709979
222220002222/\ -0.0683658
Internal coefficients greater than 0.0500000
=============================================
22222002/\2/2\ 0.0598301
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 0.00737654 -0.01189724 0.65380143
Singles 0.05929365 -0.15100670 -0.32696592
Pairs 0.10620181 -0.46479626 -1.00639691
Total 1.17287200 -0.62770019 -0.67956141
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.44876726
Nuclear energy 95.53596772
Kinetic energy 189.98160474
One electron energy -445.61721850
Two electron energy 159.95292212
Virial quotient -1.00077231
Correlation energy -0.67956141
!RSPT2 STATE 1.2 Energy -190.128328666931
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.28431924
Dipole moment /Debye 0.00000000 0.00000000 -0.72262009
!RSPT expec <1.2|H|1.2> -190.031684410600
Correlation energy -0.68368749
!RSPT3 STATE 1.2 Energy -190.132454745471
**********************************************************************************************************************************
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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145
BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 224.65 34.67 36.58 35.53 35.43 37.05 36.10 2.52 6.62 0.01
REAL TIME * 229.75 SEC
DISK USED * 1.56 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: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 91 conf 121 CSFs
N elec internal: 13048 conf 31990 CSFs
N-1 el internal: 11949 conf 48069 CSFs
N-2 el internal: 4424 conf 25564 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: 11
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.37707542
1 -189.44876726
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-03
Number of N-2 electron functions: 196
Number of N-1 electron functions: 48069
Number of internal configurations: 7990
Number of singly external configurations: 2539994
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3670828
Total number of uncontracted configurations: 154851000
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.75D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64313078
Zeroth-order valence energy: -12.44136831
Zeroth-order total energy: -120.54853138
First-order energy: -68.82854404
Diagonal Coupling coefficients finished. Storage: 3491311 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 679581 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 1.04284839 -0.01285452 -189.38992994 -0.01285452 -0.55121132 0.43D-01 0.97D-01 1.37
2 1 2 1.14359032 -0.60756853 -189.98464395 -0.59471402 -0.00118109 0.85D-04 0.11D-03 2.57
3 1 2 1.14756069 -0.60932510 -189.98640052 -0.00175656 -0.00025181 0.74D-06 0.30D-06 3.77
4 1 2 1.14774506 -0.60938303 -189.98645845 -0.00005793 -0.00001052 0.65D-08 0.33D-08 4.98
5 1 2 1.14775374 -0.60938565 -189.98646107 -0.00000263 -0.00000168 0.10D-09 0.34D-10 6.17
6 1 2 1.14775442 -0.60938586 -189.98646128 -0.00000020 -0.00000012 0.15D-11 0.59D-12 7.37
7 1 2 1.14775447 -0.60938587 -189.98646129 -0.00000002 -0.00000002 0.27D-13 0.94D-14 8.56
Energies without level shift correction:
7 1 2 1.14775447 -0.56505953 -189.94213495
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00608393 0.00280146
Space S -0.11531575 0.04379215
Space P -0.44365985 0.10116087
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 12.7%
S 16.5% 10.6%
P 0.2% 53.0% 1.9%
Initialization: 1.6%
Other: 3.4%
Total CPU: 8.6 seconds
=====================================
gnormi= 1.00280146 gnorms= 0.04379215 gnormp= 0.10116087 gnorm= 1.14775447
ecorri= -0.00608393 ecorrs= -0.11531575 ecorrp= -0.44365985 ecorr= -0.60938587
Reference coefficients greater than 0.0500000
=============================================
22222/02\02220 0.9386487
22222/0\202220 -0.2234738
22222/0\/\2220 -0.1923925
22222/00\22220 -0.1029785
22222/0/\\2220 0.0710793
222220/\202220 -0.0634525
22222/0\002222 0.0600157
222220/2\02220 0.0540858
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 0.00280146 -0.00608393 0.59626348
Singles 0.04379215 -0.11531575 -0.24872349
Pairs 0.10116087 -0.44365984 -0.95692587
Total 1.14775447 -0.56505952 -0.60938587
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.37707542
Nuclear energy 95.53596772
Kinetic energy 189.51364753
One electron energy -441.83024368
Two electron energy 156.30781467
Virial quotient -1.00249488
Correlation energy -0.60938587
!RSPT2 STATE 2.2 Energy -189.986461293411
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 1.18597101
Dipole moment /Debye 0.00000000 0.00000000 3.01424021
!RSPT expec <2.2|H|2.2> -189.925482076124
Correlation energy -0.62943619
!RSPT3 STATE 2.2 Energy -190.006511614455
**********************************************************************************************************************************
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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145
BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 260.04 35.39 34.67 36.58 35.53 35.43 37.05 36.10 2.52 6.62 0.01
REAL TIME * 265.69 SEC
DISK USED * 1.56 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: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 91 conf 121 CSFs
N elec internal: 13048 conf 31990 CSFs
N-1 el internal: 11949 conf 48069 CSFs
N-2 el internal: 4424 conf 25564 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: 11
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.35004860
2 -189.37707542
1 -189.44876726
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-03
Number of N-2 electron functions: 196
Number of N-1 electron functions: 48069
Number of internal configurations: 7990
Number of singly external configurations: 2539994
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3670828
Total number of uncontracted configurations: 154851000
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.73D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64313078
Zeroth-order valence energy: -12.26425329
Zeroth-order total energy: -120.37141635
First-order energy: -68.97863225
Diagonal Coupling coefficients finished. Storage: 3491311 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 679581 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 1.04280372 -0.01284112 -189.36288972 -0.01284112 -0.55369666 0.43D-01 0.98D-01 1.53
2 1 3 1.14476967 -0.60992654 -189.95997514 -0.59708542 -0.00104171 0.80D-04 0.10D-03 2.73
3 1 3 1.14847009 -0.61156997 -189.96161857 -0.00164343 -0.00025234 0.76D-06 0.26D-06 3.93
4 1 3 1.14863386 -0.61162158 -189.96167019 -0.00005162 -0.00000994 0.63D-08 0.34D-08 5.13
5 1 3 1.14864125 -0.61162382 -189.96167243 -0.00000224 -0.00000171 0.11D-09 0.31D-10 6.32
6 1 3 1.14864183 -0.61162399 -189.96167260 -0.00000017 -0.00000012 0.15D-11 0.66D-12 7.52
7 1 3 1.14864187 -0.61162401 -189.96167261 -0.00000001 -0.00000002 0.32D-13 0.96D-14 8.71
Energies without level shift correction:
7 1 3 1.14864187 -0.56703145 -189.91708005
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00624194 0.00289888
Space S -0.11492357 0.04364154
Space P -0.44586593 0.10210146
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 14.5%
S 16.3% 10.6%
P 0.2% 52.1% 1.7%
Initialization: 1.5%
Other: 3.1%
Total CPU: 8.7 seconds
=====================================
gnormi= 1.00289888 gnorms= 0.04364154 gnormp= 0.10210146 gnorm= 1.14864187
ecorri= -0.00624194 ecorrs= -0.11492357 ecorrp= -0.44586593 ecorr= -0.61162401
Reference coefficients greater than 0.0500000
=============================================
222220/2\02220 0.9285365
222220/\202220 -0.2656661
222220/\/\2220 -0.1772082
222220/0\22220 -0.0990014
222220//\\2220 0.0793671
22222/02\02220 -0.0785964
222220/\002222 0.0656393
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 0.00289888 -0.00624194 0.59815835
Singles 0.04364154 -0.11492357 -0.24792280
Pairs 0.10210146 -0.44586593 -0.96185956
Total 1.14864187 -0.56703144 -0.61162401
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.35004860
Nuclear energy 95.53596772
Kinetic energy 189.52321077
One electron energy -441.99697698
Two electron energy 156.49933665
Virial quotient -1.00231350
Correlation energy -0.61162401
!RSPT2 STATE 3.2 Energy -189.961672610961
Properties without orbital relaxation:
!RSPT2 STATE 3.2 Dipole moment 0.00000000 0.00000000 -0.24939010
Dipole moment /Debye 0.00000000 0.00000000 -0.63384488
!RSPT expec <3.2|H|3.2> -189.899857808025
Correlation energy -0.63153388
!RSPT3 STATE 3.2 Energy -189.981582478925
**********************************************************************************************************************************
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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145
BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 295.52 35.48 35.39 34.67 36.58 35.53 35.43 37.05 36.10 2.52 6.62
REAL TIME * 301.75 SEC
DISK USED * 1.56 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -189.981582478925
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-189.98158248 -190.00651161 -190.13245475 -190.29416456 -189.98349829 -190.00840053 -190.13450232 -190.29559511
**********************************************************************************************************************************
Molpro calculation terminated
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