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05156bd1d2
CASPT3/Data/archive/cyclopropenone_cas7pt3_avtz_S0min_sa4_4A1.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition1/1197571/molpro.FrPwEPnSbu/
Global scratch directory : /state/partition1/1197571/molpro.FrPwEPnSbu/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1197571/molpro.FrPwEPnSbu/
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 4 A1 singlet states
memory,2000,m
file,2,cycloprop_sa4cas7_avtz_a1.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,8,4,5,1
closed,8,0,3,0
wf,28,1,0
state,4
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,28,1,0}
{RS3,shift=0.3
wf,28,1,0
state,1,2}
{RS3,shift=0.3
wf,28,1,0
state,1,3}
{RS3,shift=0.3
wf,28,1,0
state,1,4}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0
state,1,4}
Commands initialized (810), CPU time= 0.00 sec, 661 directives.
Default parameters read. Elapsed time= 0.39 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 4 A1 singlet st
64 bit serial version DATE: 03-Feb-22 TIME: 13:16:07
**********************************************************************************************************************************
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_a1.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) = -1.70686259 0.87428880 -0.46339076 -2.28612416
_ENERGY(1:4) = -189.62908640 -189.37772910 -189.33744281 -189.24614602
_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) = 5.91505350 5.91505350 5.91505350 5.91505350
_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) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:6) = -0.00186367 0.71846002 0.11417034 -1.80454358 -0.22200198 0.35997610
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 * 0.10 0.03
REAL TIME * 0.79 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: 1.25 SEC, REAL TIME: 1.63 SEC
SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.02 SEC, REAL TIME: 1.26 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 * 6.64 6.54 0.03
REAL TIME * 8.53 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 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 4
Number of CSFs: 152 (321 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 0.25000 0.25000 0.25000
Number of orbital rotations: 1125 ( 6 closed/active, 797 closed/virtual, 0 active/active, 322 active/virtual )
Total number of variables: 2409
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 6 2 0 -189.39760108 -189.39760108 0.00000000 0.00000000 0.00000000 0.00000000 0.62E-09 1.06
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.16E-10)
Final energy: -189.39760108
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99829
2.1 2.00000 0.00000 3 1 s 1.00041
3.1 2.00000 0.00000 1 1 s 0.99999
4.1 2.00000 0.00000 3 2 s 0.45042 3 1 pz 0.25787 4 2 s 0.80711
5.1 2.00000 0.00000 1 2 s 0.75163 1 1 py -0.32782 3 2 s 0.34060 3 1 pz -0.34223
6.1 2.00000 0.00000 1 2 s -0.40974 1 1 pz 0.51439 3 2 s 0.44689 5 1 s -0.57181
5 3 s 0.29904
7.1 2.00000 0.00000 1 1 py -0.39996 3 2 s -0.30183 3 1 pz -0.39300 4 2 s 0.38790
4 1 pz 0.65215 5 1 s -0.36479
8.1 2.00000 0.00000 1 1 pz 0.44424 1 1 py 0.74686 3 1 pz -0.33243 4 1 pz 0.32438
5 1 s 0.33656
1.2 1.00000 0.00000 1 1 px 0.53262 3 1 px 0.50272 4 1 px 0.45013
2.2 1.00000 0.00000 1 1 px 0.53759 4 1 px -0.73190
3.2 1.00000 0.00000 1 1 px -0.42681 3 1 px 0.89415 3 4 px 0.27397 4 1 px -0.38893
4.2 1.00000 0.00000 1 1 px -0.25014 1 4 px 0.59600 3 4 px 0.58123 4 4 px -0.26558
1.3 2.00000 0.00000 1 1 s 1.00044
2.3 2.00000 0.00000 1 2 s 0.73641 1 1 py 0.35407 3 1 py 0.25847 5 1 s 0.62624
5 3 s -0.30912
3.3 2.00000 0.00000 1 1 pz 0.55089 3 1 py 0.60135 4 1 py 0.35575 5 1 s -0.47192
5 3 s 0.26246
4.3 1.00000 0.00000 1 4 s -0.29891 1 1 pz -0.40960 4 1 py 0.84964
5.3 1.00000 0.00000 1 4 s 0.41315 1 5 s 1.33974 1 3 py -0.87450 1 3 pz 0.77079
1 4 py -1.15933 1 4 pz 1.20477 5 3 s 1.10165 5 4 s 3.12537
1.4 1.00000 0.00000 1 1 px 1.16243
CI Coefficients of symmetry 1
=============================
2200 20 0 0.93526573 -0.00395543 -0.09412288 0.29271364
2200 ba 0 -0.02640219 -0.68896451 -0.05871573 0.05630773
2200 ab 0 0.02640219 0.68896451 0.05871573 -0.05630773
2a0b 20 0 -0.00968747 -0.03289892 0.63187989 0.24854541
2b0a 20 0 0.00968747 0.03289892 -0.63187989 -0.24854541
2ba0 20 0 0.19484183 -0.07513783 0.24211960 -0.56896924
2ab0 20 0 -0.19484183 0.07513783 -0.24211960 0.56896924
ab20 20 0 -0.03807433 0.01808725 -0.05892477 0.16415195
ba20 20 0 0.03807433 -0.01808725 0.05892477 -0.16415195
2000 20 2 -0.10731125 0.01282032 0.01222025 0.15761970
2020 20 0 -0.05226541 -0.00291151 0.02234916 -0.13549099
bbaa 20 0 -0.00771879 0.00727627 -0.09720858 -0.01491167
aabb 20 0 -0.00771879 0.00727627 -0.09720858 -0.01491167
baba 20 0 0.00214724 -0.00537193 0.09465226 0.03593043
abab 20 0 0.00214724 -0.00537193 0.09465226 0.03593043
ba00 20 2 -0.08912654 0.00632850 0.00972447 0.07606347
ab00 20 2 0.08912654 -0.00632850 -0.00972447 -0.07606347
0220 20 0 -0.07277990 0.00424111 -0.00590323 0.03840157
0ba0 20 2 -0.02608034 0.00812637 -0.01590832 0.07111043
0ab0 20 2 0.02608034 -0.00812637 0.01590832 -0.07111043
0b2a 20 0 0.00136727 -0.00403833 0.06479645 0.01703260
0a2b 20 0 -0.00136727 0.00403833 -0.06479645 -0.01703260
0200 20 2 -0.05909266 -0.00210959 0.00755000 -0.02687653
Energy: -189.62908640 -189.37772910 -189.33744281 -189.24614602
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -189.629086397466
Nuclear energy 95.53596772
Kinetic energy 189.99696268
One electron energy -447.44780925
Two electron energy 162.28275514
Virial ratio 1.99806378
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.70686259
Dipole moment /Debye 0.00000000 0.00000000 -4.33812782
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -189.377729097134
Nuclear energy 95.53596772
Kinetic energy 188.31456554
One electron energy -440.76934318
Two electron energy 155.85564637
Virial ratio 2.00564568
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.87428879
Dipole moment /Debye 0.00000000 0.00000000 2.22207491
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -189.337442807541
Nuclear energy 95.53596772
Kinetic energy 188.67518935
One electron energy -441.92426810
Two electron energy 157.05085757
Virial ratio 2.00351002
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.46339076
Dipole moment /Debye 0.00000000 0.00000000 -1.17774468
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -189.246146024593
Nuclear energy 95.53596772
Kinetic energy 190.43052977
One electron energy -446.87858401
Two electron energy 162.09647027
Virial ratio 1.99378049
!MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -2.28612416
Dipole moment /Debye 0.00000000 0.00000000 -5.81036744
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> -1.706862591360 au = -4.338127824948 Debye
!MCSCF expec <2.1|DMZ|2.1> 0.874288792926 au = 2.222074910326 Debye
!MCSCF expec <3.1|DMZ|3.1> -0.463390757299 au = -1.177744680935 Debye
!MCSCF expec <4.1|DMZ|4.1> -2.286124160345 au = -5.810367443449 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMZ|2.1> -0.001863676038 au = -0.004736681744 Debye
!MCSCF trans <1.1|DMZ|3.1> 0.718460023434 au = 1.826023626359 Debye
!MCSCF trans <1.1|DMZ|4.1> -1.804543581334 au = -4.586391875448 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.65968 4 1 s 0.99829
2.1 2.00000 -11.40062 3 1 s 1.00041
3.1 2.00000 -11.36346 1 1 s 0.99999
4.1 2.00000 -1.47688 3 2 s 0.45042 3 1 pz 0.25787 4 2 s 0.80711
5.1 2.00000 -1.27154 1 2 s 0.75163 1 1 py -0.32782 3 2 s 0.34060 3 1 pz -0.34223
6.1 2.00000 -0.84512 1 2 s -0.40974 1 1 pz 0.51439 3 2 s 0.44689 5 1 s -0.57181
5 3 s 0.29904
7.1 2.00000 -0.76603 1 1 py -0.39996 3 2 s -0.30183 3 1 pz -0.39300 4 2 s 0.38790
4 1 pz 0.65215 5 1 s -0.36479
8.1 2.00000 -0.61822 1 1 pz 0.44424 1 1 py 0.74686 3 1 pz -0.33243 4 1 pz 0.32438
5 1 s 0.33656
1.2 1.91986 -0.62335 1 1 px 0.42096 3 1 px 0.52092 4 1 px 0.55861
2.2 1.48514 -0.41794 1 1 px 0.63555 4 1 px -0.62933
3.2 0.25454 0.05585 1 4 px 0.61474 3 1 px -0.32202 3 4 px 0.44467
4.2 0.28438 0.11150 1 1 px -0.47800 3 1 px 0.82249 3 4 px 0.46406 4 1 px -0.42990
4 4 px -0.28328
1.3 2.00000 -11.36192 1 1 s 1.00044
2.3 2.00000 -0.87060 1 2 s 0.73641 1 1 py 0.35407 3 1 py 0.25847 5 1 s 0.62624
5 3 s -0.30912
3.3 2.00000 -0.64844 1 1 pz 0.55089 3 1 py 0.60135 4 1 py 0.35575 5 1 s -0.47192
5 3 s 0.26246
4.3 1.74888 -0.45043 1 4 s -0.29694 1 1 pz -0.40918 4 1 py 0.84940
5.3 0.25029 0.02854 1 4 s 0.41457 1 5 s 1.33951 1 3 py -0.87561 1 3 pz 0.77132
1 4 py -1.15932 1 4 pz 1.20471 5 3 s 1.10258 5 4 s 3.12532
1.4 0.05691 0.11900 1 1 px 1.16243
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
=============================
2200 20 0 0.95029534 -0.00395564 -0.07163466 0.24679418
2200 ab 0 0.02135633 0.68521365 0.05883179 -0.05780571
2200 ba 0 -0.02135633 -0.68521365 -0.05883179 0.05780571
2ba0 20 0 -0.04631064 0.05688117 -0.66096609 -0.01805334
2ab0 20 0 0.04631064 -0.05688117 0.66096609 0.01805334
2b0a 20 0 0.14276885 -0.05546620 0.00251081 -0.61855630
2a0b 20 0 -0.14276885 0.05546620 -0.00251081 0.61855630
2000 20 2 -0.13670773 0.01422109 0.01480857 0.18078046
b2a0 20 0 -0.00096510 -0.01000048 0.15959015 0.03433544
a2b0 20 0 0.00096510 0.01000048 -0.15959015 -0.03433544
ab02 20 0 -0.03690176 0.01495800 -0.01043992 0.14756214
ba02 20 0 0.03690176 -0.01495800 0.01043992 -0.14756214
2002 20 0 -0.05768335 -0.00290443 0.02862913 -0.13104453
b20a 20 0 -0.04188761 0.02178490 -0.00351603 0.12641756
a20b 20 0 0.04188761 -0.02178490 0.00351603 -0.12641756
baab 20 0 -0.01259721 0.01101135 -0.11344608 0.01318129
abba 20 0 -0.01259721 0.01101135 -0.11344608 0.01318129
0202 20 0 -0.07780201 0.00862131 -0.01244110 0.08841017
bbaa 20 0 0.00631287 -0.00604888 0.08499008 0.01397170
aabb 20 0 0.00631287 -0.00604888 0.08499008 0.01397170
ab00 20 2 0.07674742 -0.00340686 -0.00739981 -0.04389483
ba00 20 2 -0.07674742 0.00340686 0.00739981 0.04389483
2b0a ab 0 -0.00619039 -0.06693193 -0.00388617 -0.00314163
2a0b ba 0 -0.00619039 -0.06693193 -0.00388617 -0.00314163
0ba2 20 0 0.00209414 -0.00425456 0.06548256 0.01661653
0ab2 20 0 -0.00209414 0.00425456 -0.06548256 -0.01661653
0b0a 20 2 -0.01968945 0.00614203 -0.00062027 0.06455121
0a0b 20 2 0.01968945 -0.00614203 0.00062027 -0.06455121
2000 ab 2 -0.00132785 -0.06438148 -0.00602957 0.00674866
2000 ba 2 0.00132785 0.06438148 0.00602957 -0.00674866
a00b 20 2 -0.00955273 0.00532013 -0.00072779 0.05400924
b00a 20 2 0.00955273 -0.00532013 0.00072779 -0.05400924
2a0b ab 0 0.00536344 0.05327506 0.00173859 0.00445298
2b0a ba 0 0.00536344 0.05327506 0.00173859 0.00445298
Energy: -189.62908640 -189.37772910 -189.33744281 -189.24614602
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 * 8.57 1.93 6.54 0.03
REAL TIME * 10.65 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: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 0.56 sec, npass= 1 Memory used: 1.60 MW
Number of p-space configurations: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.62908640
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.62D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64304087
Zeroth-order valence energy: -14.18308318
Zeroth-order total energy: -122.29015634
First-order energy: -67.33893006
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.05408325 -0.01622497 -189.64531137 -0.01622497 -0.62882100 0.54D-01 0.12D+00 1.43
2 1 1 1.16801489 -0.66225578 -190.29134217 -0.64603080 0.00539220 0.63D-03 0.37D-03 2.52
3 1 1 1.16077816 -0.66194139 -190.29102779 0.00031438 -0.00110032 0.14D-04 0.41D-05 3.59
4 1 1 1.16119734 -0.66209453 -190.29118093 -0.00015314 0.00012415 0.44D-06 0.92D-07 4.66
5 1 1 1.16116891 -0.66208667 -190.29117307 0.00000786 -0.00002045 0.15D-07 0.26D-08 5.73
6 1 1 1.16117235 -0.66208773 -190.29117413 -0.00000106 0.00000312 0.56D-09 0.82D-10 6.81
7 1 1 1.16117199 -0.66208762 -190.29117402 0.00000011 -0.00000054 0.22D-10 0.29D-11 7.87
8 1 1 1.16117205 -0.66208764 -190.29117404 -0.00000002 0.00000009 0.87D-12 0.11D-12 8.93
Energies without level shift correction:
8 1 1 1.16117205 -0.61373602 -190.24282242
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00391383 0.00186100
Space S -0.12090402 0.04843718
Space P -0.48891817 0.11087387
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.4%
S 16.6% 10.3%
P 0.2% 53.5% 1.7%
Initialization: 10.2%
Other: 3.1%
Total CPU: 8.9 seconds
=====================================
gnormi= 1.00186100 gnorms= 0.04843718 gnormp= 0.11087387 gnorm= 1.16117205
ecorri= -0.00391383 ecorrs= -0.12090402 ecorrp= -0.48891817 ecorr= -0.66208764
Reference coefficients greater than 0.0500000
=============================================
22222220022200 0.9502953
222222/0\22200 -0.2019057
22222200022202 -0.1367075
22222/\0022202 0.1085374
22222020222200 -0.0778021
222222/\022200 0.0654933
22222/20\22200 0.0592382
22222200222200 -0.0576835
22222/\0222200 -0.0521873
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
58 1.4 1.4 12.3 12.3 1 1 1 0.07332535
58 1.4 1.4 15.3 15.3 1 1 1 0.07038455
58 1.4 1.4 12.3 15.3 1 1 1 -0.06008006
29 2.2 2.2 12.3 12.3 1 1 1 0.05221991
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 0.00186100 -0.00391383 0.65364327
Singles 0.04843718 -0.12090400 -0.26085825
Pairs 0.11087387 -0.48891817 -1.05487266
Total 1.16117205 -0.61373600 -0.66208764
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.62908640
Nuclear energy 95.53596772
Kinetic energy 189.92454786
One electron energy -446.41305156
Two electron energy 160.58590980
Virial quotient -1.00193038
Correlation energy -0.66208764
!RSPT2 STATE 1.1 Energy -190.291174036832
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.63829689
Dipole moment /Debye 0.00000000 0.00000000 -4.16386260
!RSPT expec <1.1|H|1.1> -190.205334428277
Correlation energy -0.66912309
!RSPT3 STATE 1.1 Energy -190.298209489382
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 * 41.61 33.04 1.93 6.54 0.03
REAL TIME * 44.36 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: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 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: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.37772910
1 -189.62908640
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.76D-01 FXMAX= 0.50D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64304087
Zeroth-order valence energy: -17.72996033
Zeroth-order total energy: -125.83703348
First-order energy: -63.54069562
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.06396896 -0.01919069 -189.39691979 -0.01919069 -0.58031773 0.64D-01 0.96D-01 1.17
2 1 2 1.16776230 -0.65184736 -190.02957646 -0.63265667 -0.00217836 0.51D-03 0.16D-03 2.25
3 1 2 1.17295306 -0.65489183 -190.03262092 -0.00304447 -0.00080378 0.98D-05 0.15D-05 3.33
4 1 2 1.17331487 -0.65502090 -190.03274999 -0.00012907 -0.00003320 0.70D-06 0.30D-07 4.41
5 1 2 1.17335415 -0.65503340 -190.03276250 -0.00001251 -0.00001353 0.34D-07 0.35D-08 5.48
6 1 2 1.17336049 -0.65503534 -190.03276443 -0.00000193 -0.00000096 0.47D-08 0.15D-09 6.55
7 1 2 1.17336210 -0.65503581 -190.03276490 -0.00000047 -0.00000045 0.30D-09 0.27D-10 7.61
8 1 2 1.17336249 -0.65503592 -190.03276502 -0.00000011 -0.00000005 0.44D-10 0.16D-11 8.69
Energies without level shift correction:
8 1 2 1.17336249 -0.60302717 -189.98075627
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01137441 0.00771158
Space S -0.15265264 0.06562806
Space P -0.43900012 0.10002286
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 10.4%
S 17.0% 10.6%
P 0.1% 55.1% 1.6%
Initialization: 1.7%
Other: 3.5%
Total CPU: 8.7 seconds
=====================================
gnormi= 1.00771158 gnorms= 0.06562806 gnormp= 0.10002286 gnorm= 1.17336249
ecorri= -0.01137441 ecorrs= -0.15265264 ecorrp= -0.43900012 ecorr= -0.65503592
Reference coefficients greater than 0.0500000
=============================================
22222220022/\0 0.9690386
222222/0\22/\0 0.1202076
22222/\0022/\2 0.0910526
22222200022/\2 -0.0910488
222222/\022200 -0.0804398
222222/0\22200 0.0784411
22222020222/\0 -0.0588738
22222200222/\0 -0.0548045
222222/\022/\0 -0.0511942
Internal coefficients greater than 0.0500000
=============================================
222222/0\2/2\0 0.0615361
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00771158 -0.01137440 0.63032504
Singles 0.06562806 -0.15265260 -0.33163663
Pairs 0.10002286 -0.43900011 -0.95372433
Total 1.17336249 -0.60302711 -0.65503592
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.37772910
Nuclear energy 95.53596772
Kinetic energy 189.30404180
One electron energy -441.25755170
Two electron energy 155.68881897
Virial quotient -1.00384949
Correlation energy -0.65503592
!RSPT2 STATE 2.1 Energy -190.032765017179
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.73542884
Dipole moment /Debye 0.00000000 0.00000000 1.86915123
!RSPT expec <2.1|H|2.1> -189.935380732027
Correlation energy -0.65432753
!RSPT3 STATE 2.1 Energy -190.032056630231
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 * 74.46 32.84 33.04 1.93 6.54 0.03
REAL TIME * 77.74 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: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 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: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.33744281
2 -189.37772910
1 -189.62908640
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03
Number of N-2 electron functions: 196
Number of N-1 electron functions: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.92D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64304087
Zeroth-order valence energy: -16.90657591
Zeroth-order total energy: -125.01364907
First-order energy: -64.32379374
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.05252214 -0.01575664 -189.35319945 -0.01575664 -0.57086715 0.53D-01 0.10D+00 1.62
2 1 3 1.15853671 -0.63187822 -189.96932103 -0.61612158 -0.00168417 0.15D-03 0.10D-03 2.69
3 1 3 1.16238182 -0.63362860 -189.97107141 -0.00175038 -0.00030690 0.25D-05 0.34D-06 3.76
4 1 3 1.16255559 -0.63368512 -189.97112793 -0.00005652 -0.00001867 0.55D-07 0.10D-07 4.82
5 1 3 1.16256746 -0.63368877 -189.97113158 -0.00000365 -0.00000316 0.22D-08 0.14D-09 5.90
6 1 3 1.16256878 -0.63368917 -189.97113197 -0.00000040 -0.00000035 0.77D-10 0.83D-11 6.96
7 1 3 1.16256901 -0.63368923 -189.97113204 -0.00000007 -0.00000007 0.34D-11 0.19D-12 8.03
Energies without level shift correction:
7 1 3 1.16256901 -0.58491853 -189.92236134
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00582415 0.00277876
Space S -0.12452644 0.05439879
Space P -0.45456794 0.10539146
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 16.8%
S 15.9% 9.7%
P 0.2% 50.9% 1.1%
Initialization: 1.7%
Other: 3.5%
Total CPU: 8.0 seconds
=====================================
gnormi= 1.00277876 gnorms= 0.05439879 gnormp= 0.10539146 gnorm= 1.16256901
ecorri= -0.00582415 ecorrs= -0.12452644 ecorrp= -0.45456794 ecorr= -0.63368923
Reference coefficients greater than 0.0500000
=============================================
222222/\022200 0.9347472
22222/2\022200 -0.2256947
22222//\\22200 0.1472074
22222/\/\22200 0.1419017
222220/\222200 -0.0926066
22222220022/\0 0.0832006
22222220022200 -0.0716346
22222/0\022202 0.0661297
222220/\022202 -0.0505723
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00277876 -0.00582415 0.62106966
Singles 0.05439879 -0.12452642 -0.26981897
Pairs 0.10539146 -0.45456793 -0.98493992
Total 1.16256901 -0.58491851 -0.63368923
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.33744281
Nuclear energy 95.53596772
Kinetic energy 189.53167508
One electron energy -442.18609215
Two electron energy 156.67899240
Virial quotient -1.00231865
Correlation energy -0.63368923
!RSPT2 STATE 3.1 Energy -189.971132041071
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.47973217
Dipole moment /Debye 0.00000000 0.00000000 -1.21927770
!RSPT expec <3.1|H|3.1> -189.887231578272
Correlation energy -0.63916739
!RSPT3 STATE 3.1 Energy -189.976610201481
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 * 106.62 32.15 32.84 33.04 1.93 6.54 0.03
REAL TIME * 110.40 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: 4
Number of reference states: 1 Roots: 4
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 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: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
4 -189.24614602
2 -189.37772910
3 -189.33744281
1 -189.62908640
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.86D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.50D-01 FXMAX= 0.50D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64304087
Zeroth-order valence energy: -13.68106550
Zeroth-order total energy: -121.78813866
First-order energy: -67.45800737
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 4 1.12738605 -0.03821582 -189.28436184 -0.03821582 -0.69860987 0.13D+00 0.13D+00 2.38
2 1 4 1.23452623 -0.74441081 -189.99055683 -0.70619499 0.01031488 0.21D-02 0.11D-02 3.45
3 1 4 1.22941110 -0.74664615 -189.99279218 -0.00223535 -0.00273532 0.13D-03 0.30D-04 4.52
4 1 4 1.22949500 -0.74679091 -189.99293693 -0.00014475 0.00045296 0.59D-05 0.18D-05 5.59
5 1 4 1.22958450 -0.74682343 -189.99296945 -0.00003252 -0.00010414 0.43D-06 0.82D-07 6.67
6 1 4 1.22956250 -0.74681714 -189.99296316 0.00000629 0.00002167 0.23D-07 0.56D-08 7.73
7 1 4 1.22956995 -0.74681939 -189.99296541 -0.00000225 -0.00000526 0.17D-08 0.29D-09 8.80
8 1 4 1.22956829 -0.74681889 -189.99296492 0.00000050 0.00000117 0.98D-10 0.21D-10 9.86
9 1 4 1.22956878 -0.74681904 -189.99296507 -0.00000015 -0.00000030 0.75D-11 0.12D-11 10.92
Energies without level shift correction:
9 1 4 1.22956878 -0.67794841 -189.92409443
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00551619 0.00326880
Space S -0.17114912 0.10981244
Space P -0.50128309 0.11648754
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 19.3%
S 15.3% 9.5%
P 0.1% 49.7% 1.7%
Initialization: 1.3%
Other: 3.0%
Total CPU: 10.9 seconds
=====================================
gnormi= 1.00326880 gnorms= 0.10981244 gnormp= 0.11648754 gnorm= 1.22956878
ecorri= -0.00551619 ecorrs= -0.17114912 ecorrp= -0.50128309 ecorr= -0.74681904
Reference coefficients greater than 0.0500000
=============================================
222222/0\22200 0.8747712
22222220022200 0.2467941
22222/\0222200 0.2086844
22222200022202 0.1807814
22222/20\22200 -0.1787770
22222200222200 -0.1310469
222220/0\22202 -0.0912892
22222020222200 0.0884110
22222220022/\0 -0.0817496
22222/00\22202 0.0763805
22222/\0022202 -0.0620772
2222220/\22200 0.0595402
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
22222220022\00 12.3 -0.0879067
22222220022\00 15.3 0.0783757
222222\0022200 6.2 -0.0721789
22222220022\00 17.3 -0.0554027
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00326880 -0.00551619 0.73466599
Singles 0.10981244 -0.17114916 -0.37707129
Pairs 0.11648754 -0.50128312 -1.10441374
Total 1.22956878 -0.67794848 -0.74681904
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.24614602
Nuclear energy 95.53596772
Kinetic energy 190.29124631
One electron energy -445.66245223
Two electron energy 160.13351945
Virial quotient -0.99843250
Correlation energy -0.74681904
!RSPT2 STATE 4.1 Energy -189.992965065768
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -2.04643341
Dipole moment /Debye 0.00000000 0.00000000 -5.20117422
!RSPT expec <4.1|H|4.1> -189.830846222515
Correlation energy -0.71892915
!RSPT3 STATE 4.1 Energy -189.965075173516
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 * 141.68 35.06 32.15 32.84 33.04 1.93 6.54 0.03
REAL TIME * 146.04 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: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 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: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.62908640
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.62D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64304087
Zeroth-order valence energy: -9.25337468
Zeroth-order total energy: -117.36044784
First-order energy: -72.26863856
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.04926578 -0.01477973 -189.64386613 -0.01477973 -0.62390073 0.49D-01 0.12D+00 0.67
2 1 1 1.16410686 -0.65731978 -190.28640617 -0.64254004 0.00464648 0.43D-03 0.33D-03 1.75
3 1 1 1.15691763 -0.65680808 -190.28589448 0.00051169 -0.00093200 0.80D-05 0.29D-05 2.83
4 1 1 1.15732593 -0.65695004 -190.28603644 -0.00014196 0.00009216 0.18D-06 0.55D-07 3.91
5 1 1 1.15730023 -0.65694270 -190.28602910 0.00000733 -0.00001421 0.50D-08 0.12D-08 4.98
6 1 1 1.15730310 -0.65694357 -190.28602997 -0.00000087 0.00000189 0.15D-09 0.30D-10 6.05
7 1 1 1.15730285 -0.65694350 -190.28602989 0.00000008 -0.00000030 0.47D-11 0.84D-12 7.12
Energies without level shift correction:
7 1 1 1.15730285 -0.60975264 -190.23883904
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00383780 0.00178009
Space S -0.11756844 0.04499948
Space P -0.48834641 0.11052328
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.5%
S 18.0% 11.1%
P 0.1% 57.7% 1.8%
Initialization: 2.1%
Other: 3.7%
Total CPU: 7.1 seconds
=====================================
gnormi= 1.00178009 gnorms= 0.04499948 gnormp= 0.11052328 gnorm= 1.15730285
ecorri= -0.00383780 ecorrs= -0.11756844 ecorrp= -0.48834641 ecorr= -0.65694350
Reference coefficients greater than 0.0500000
=============================================
22222220022200 0.9502953
222222/0\22200 -0.2019057
22222200022202 -0.1367075
22222/\0022202 0.1085374
22222020222200 -0.0778021
222222/\022200 0.0654933
22222/20\22200 0.0592382
22222200222200 -0.0576835
22222/\0222200 -0.0521873
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
58 1.4 1.4 12.3 12.3 1 1 1 0.05525571
58 1.4 1.4 15.3 15.3 1 1 1 0.05182971
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 0.00178009 -0.00383780 0.64867392
Singles 0.04499948 -0.11756847 -0.25333496
Pairs 0.11052328 -0.48834643 -1.05228246
Total 1.15730285 -0.60975270 -0.65694350
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.62908640
Nuclear energy 95.53596772
Kinetic energy 189.99264045
One electron energy -446.53063480
Two electron energy 160.70863719
Virial quotient -1.00154421
Correlation energy -0.65694350
!RSPT2 STATE 1.1 Energy -190.286029894065
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.65543549
Dipole moment /Debye 0.00000000 0.00000000 -4.20742174
!RSPT expec <1.1|H|1.1> -190.206468639779
Correlation energy -0.66820616
!RSPT3 STATE 1.1 Energy -190.297292557594
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 * 172.96 31.28 35.06 32.15 32.84 33.04 1.93 6.54 0.03
REAL TIME * 177.85 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: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 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: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.37772910
1 -189.62908640
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.76D-01 FXMAX= 0.50D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64304087
Zeroth-order valence energy: -13.02353785
Zeroth-order total energy: -121.13061101
First-order energy: -68.24711809
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.05524894 -0.01657468 -189.39430378 -0.01657468 -0.57043209 0.55D-01 0.94D-01 1.18
2 1 2 1.15681697 -0.63825947 -190.01598856 -0.62168478 -0.00243537 0.34D-03 0.14D-03 2.26
3 1 2 1.16174388 -0.64105197 -190.01878106 -0.00279250 -0.00067230 0.51D-05 0.10D-05 3.33
4 1 2 1.16207129 -0.64116444 -190.01889354 -0.00011247 -0.00003661 0.14D-06 0.15D-07 4.40
5 1 2 1.16209872 -0.64117297 -190.01890206 -0.00000852 -0.00000923 0.43D-08 0.50D-09 5.46
6 1 2 1.16210217 -0.64117399 -190.01890309 -0.00000103 -0.00000082 0.18D-09 0.16D-10 6.52
7 1 2 1.16210274 -0.64117415 -190.01890325 -0.00000016 -0.00000020 0.74D-11 0.75D-12 7.58
8 1 2 1.16210283 -0.64117418 -190.01890328 -0.00000003 -0.00000002 0.36D-12 0.30D-13 8.65
Energies without level shift correction:
8 1 2 1.16210283 -0.59254333 -189.97027243
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01054603 0.00639718
Space S -0.14528495 0.05732160
Space P -0.43671235 0.09838405
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 10.5%
S 17.0% 10.5%
P 0.2% 54.9% 1.6%
Initialization: 1.6%
Other: 3.6%
Total CPU: 8.6 seconds
=====================================
gnormi= 1.00639718 gnorms= 0.05732160 gnormp= 0.09838405 gnorm= 1.16210283
ecorri= -0.01054603 ecorrs= -0.14528495 ecorrp= -0.43671235 ecorr= -0.64117418
Reference coefficients greater than 0.0500000
=============================================
22222220022/\0 0.9690386
222222/0\22/\0 0.1202076
22222/\0022/\2 0.0910526
22222200022/\2 -0.0910488
222222/\022200 -0.0804398
222222/0\22200 0.0784411
22222020222/\0 -0.0588738
22222200222/\0 -0.0548045
222222/\022/\0 -0.0511942
Internal coefficients greater than 0.0500000
=============================================
222222/0\2/2\0 0.0540634
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00639718 -0.01054603 0.61835104
Singles 0.05732160 -0.14528495 -0.31441737
Pairs 0.09838405 -0.43671234 -0.94510785
Total 1.16210283 -0.59254331 -0.64117418
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.37772910
Nuclear energy 95.53596772
Kinetic energy 189.22869116
One electron energy -441.14928133
Two electron energy 155.59441033
Virial quotient -1.00417596
Correlation energy -0.64117418
!RSPT2 STATE 2.1 Energy -190.018903278440
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.74910993
Dipole moment /Debye 0.00000000 0.00000000 1.90392282
!RSPT expec <2.1|H|2.1> -189.939582059288
Correlation energy -0.65293092
!RSPT3 STATE 2.1 Energy -190.030660020503
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 * 205.73 32.77 31.28 35.06 32.15 32.84 33.04 1.93 6.54 0.03
REAL TIME * 211.17 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: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 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: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.33744281
2 -189.37772910
1 -189.62908640
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03
Number of N-2 electron functions: 196
Number of N-1 electron functions: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.92D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64304087
Zeroth-order valence energy: -12.20853289
Zeroth-order total energy: -120.31560604
First-order energy: -69.02183676
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.04523058 -0.01356917 -189.35101198 -0.01356917 -0.56218604 0.45D-01 0.10D+00 1.63
2 1 3 1.14892777 -0.61996292 -189.95740573 -0.60639375 -0.00147998 0.98D-04 0.89D-04 2.72
3 1 3 1.15258443 -0.62157924 -189.95902204 -0.00161631 -0.00024706 0.99D-06 0.25D-06 3.78
4 1 3 1.15273354 -0.62162666 -189.95906947 -0.00004742 -0.00001333 0.13D-07 0.37D-08 4.86
5 1 3 1.15274076 -0.62162886 -189.95907166 -0.00000220 -0.00000185 0.28D-09 0.41D-10 5.94
6 1 3 1.15274137 -0.62162904 -189.95907185 -0.00000018 -0.00000017 0.59D-11 0.12D-11 7.00
7 1 3 1.15274144 -0.62162906 -189.95907187 -0.00000002 -0.00000002 0.16D-12 0.21D-13 8.07
Energies without level shift correction:
7 1 3 1.15274144 -0.57580663 -189.91324943
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00562791 0.00256707
Space S -0.11796632 0.04658555
Space P -0.45221240 0.10358882
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 16.9%
S 15.9% 9.8%
P 0.2% 50.9% 1.5%
Initialization: 1.7%
Other: 3.1%
Total CPU: 8.1 seconds
=====================================
gnormi= 1.00256707 gnorms= 0.04658555 gnormp= 0.10358882 gnorm= 1.15274144
ecorri= -0.00562791 ecorrs= -0.11796632 ecorrp= -0.45221240 ecorr= -0.62162906
Reference coefficients greater than 0.0500000
=============================================
222222/\022200 0.9347472
22222/2\022200 -0.2256947
22222//\\22200 0.1472074
22222/\/\22200 0.1419017
222220/\222200 -0.0926066
22222220022/\0 0.0832006
22222220022200 -0.0716346
22222/0\022202 0.0661297
222220/\022202 -0.0505723
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00256707 -0.00562791 0.60947748
Singles 0.04658555 -0.11796632 -0.25470805
Pairs 0.10358882 -0.45221238 -0.97639849
Total 1.15274144 -0.57580661 -0.62162906
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.33744281
Nuclear energy 95.53596772
Kinetic energy 189.47951714
One electron energy -442.11855385
Two electron energy 156.62351426
Virial quotient -1.00253091
Correlation energy -0.62162906
!RSPT2 STATE 3.1 Energy -189.959071865674
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.48803286
Dipole moment /Debye 0.00000000 0.00000000 -1.24037455
!RSPT expec <3.1|H|3.1> -189.890501447723
Correlation energy -0.63753361
!RSPT3 STATE 3.1 Energy -189.974976421659
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 * 237.94 32.21 32.77 31.28 35.06 32.15 32.84 33.04 1.93 6.54 0.03
REAL TIME * 243.87 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: 4
Number of reference states: 1 Roots: 4
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 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: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
4 -189.24614602
2 -189.37772910
3 -189.33744281
1 -189.62908640
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.86D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.50D-01 FXMAX= 0.50D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64304087
Zeroth-order valence energy: -8.99433243
Zeroth-order total energy: -117.10140558
First-order energy: -72.14474044
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 4 1.08314202 -0.02494261 -189.27108863 -0.02494261 -0.67046434 0.83D-01 0.12D+00 2.39
2 1 4 1.19764964 -0.71005146 -189.95619748 -0.68510885 0.00730234 0.86D-03 0.64D-03 3.47
3 1 4 1.19040769 -0.71045300 -189.95659902 -0.00040154 -0.00154036 0.26D-04 0.12D-04 4.55
4 1 4 1.19096094 -0.71066761 -189.95681363 -0.00021461 0.00020194 0.78D-06 0.36D-06 5.63
5 1 4 1.19091531 -0.71065527 -189.95680129 0.00001234 -0.00003500 0.28D-07 0.11D-07 6.70
6 1 4 1.19092152 -0.71065718 -189.95680320 -0.00000191 0.00000579 0.99D-09 0.39D-09 7.77
7 1 4 1.19092085 -0.71065698 -189.95680300 0.00000020 -0.00000105 0.38D-10 0.13D-10 8.84
8 1 4 1.19092095 -0.71065701 -189.95680303 -0.00000003 0.00000019 0.14D-11 0.50D-12 9.91
Energies without level shift correction:
8 1 4 1.19092095 -0.65338072 -189.89952675
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00504929 0.00257341
Space S -0.15031008 0.07398910
Space P -0.49802136 0.11435844
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 21.4%
S 14.8% 9.3%
P 0.1% 48.3% 1.4%
Initialization: 1.4%
Other: 3.2%
Total CPU: 9.9 seconds
=====================================
gnormi= 1.00257341 gnorms= 0.07398910 gnormp= 0.11435844 gnorm= 1.19092095
ecorri= -0.00504929 ecorrs= -0.15031008 ecorrp= -0.49802136 ecorr= -0.71065701
Reference coefficients greater than 0.0500000
=============================================
222222/0\22200 0.8747712
22222220022200 0.2467941
22222/\0222200 0.2086844
22222200022202 0.1807814
22222/20\22200 -0.1787770
22222200222200 -0.1310469
222220/0\22202 -0.0912892
22222020222200 0.0884110
22222220022/\0 -0.0817496
22222/00\22202 0.0763805
22222/\0022202 -0.0620772
2222220/\22200 0.0595402
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
22222220022\00 12.3 -0.0584753
22222220022\00 15.3 0.0559840
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00257341 -0.00504929 0.69967313
Singles 0.07398910 -0.15031006 -0.32697292
Pairs 0.11435844 -0.49802134 -1.08335722
Total 1.19092095 -0.65338068 -0.71065701
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.24614602
Nuclear energy 95.53596772
Kinetic energy 190.39164273
One electron energy -445.88597339
Two electron energy 160.39320264
Virial quotient -0.99771608
Correlation energy -0.71065701
!RSPT2 STATE 4.1 Energy -189.956803033619
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -2.09882142
Dipole moment /Debye 0.00000000 0.00000000 -5.33432255
!RSPT expec <4.1|H|4.1> -189.844492759727
Correlation energy -0.71258363
!RSPT3 STATE 4.1 Energy -189.958729649849
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 * 272.01 34.07 32.21 32.77 31.28 35.06 32.15 32.84 33.04 1.93 6.54
REAL TIME * 278.47 SEC
DISK USED * 1.57 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -189.958729649849
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-189.95872965 -189.97497642 -190.03066002 -190.29729256 -189.96507517 -189.97661020 -190.03205663 -190.29820949
**********************************************************************************************************************************
Molpro calculation terminated
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