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CASPT3/Data/archive/ketene_cas10pt3_avtz_S0min_sa3_2A2.out

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data Martial
2022-03-16 12:56:46 +01:00
Working directory : /state/partition2/1192500/molpro.hV6eBM7iAP/
Global scratch directory : /state/partition2/1192500/molpro.hV6eBM7iAP/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition2/1192500/molpro.hV6eBM7iAP/
id : irsamc
Nodes nprocs
compute-14-5.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.00 sec
***,ketene, CASPT3(10,10)/aug-cc-pVTZ S0,1A2,2A2 calculation (complete valence pi ac
memory,2000,m
file,2,ketene_sa3cas10_avtz_2a2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
5
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 0.00000000 -2.44810151
C 0.00000000 0.00000000 0.03498545
O 0.00000000 0.00000000 2.23663914
H 0.00000000 1.77432079 -3.43705988
H 0.00000000 -1.77432079 -3.43705988}
BASIS=AVTZ
INT
{MULTI
occ,9,3,4,0
closed,5,0,1,0
wf,22,1,0
wf,22,4,0
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,22,1,0}
{RS3,shift=0.3
wf,22,4,0}
{RS3,shift=0.3
state,1,2
wf,22,4,0}
{RS3,shift=0.3,ipea=0.25
wf,22,1,0}
{RS3,shift=0.3,ipea=0.25
wf,22,4,0}
{RS3,shift=0.3,ipea=0.25
state,1,2
wf,22,4,0}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.10 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * ketene, CASPT3(10,10)/aug-cc-pVTZ S0,1A2,2A2 calculation (complete val
64 bit serial version DATE: 09-Dec-21 TIME: 22:30:57
**********************************************************************************************************************************
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 ketene_sa3cas10_avtz_2a2.wfu assigned. Implementation=df Size= 21.67 MB
PROGRAM * RESTART
Reading variables from file 2
_FNUC = 0.00000000
_BASIS = AVTZ
_ZUNIT = BOHR
_NELEC = 22.00000000
_PROGRAM = MULTI
_DMX(2:3) = 0.00000000 0.00000000
_DMY(2:3) = 0.00000000 0.00000000
_DMZ(1:3) = -0.40162300 -1.07187083 0.48536794
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = -0.27356295
_HOMO = 2.20000000
_EHOMO = -0.27223838
_LUMO = 3.30000000
_ELUMO = 0.26618278
_ENERGY(1:3) = -151.91137417 -151.76091410 -151.67686689
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENERGY_AVRG = -151.78305172
_ENUC = 58.50428779
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2142.20000000
_STATUS = 1.00000000
_DATE = 13-Oct-21
_LASTORB = MCSCF
_PGROUP = C2v
_TIME = 14:49:01
_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:3) = 7.25690120 7.25690120 7.25690120
_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:3) = -3.45970300 -3.45970300 -3.45970300
_SYM_CATION = 2.00000000
_TRDMX(1:2) = -0.00000000 -0.00000000
_TRDMY(1:2) = -0.00000000 -0.00000000
_TRDMZ(1:2) = -0.00000000 -0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.13 0.02
REAL TIME * 0.20 SEC
DISK USED * 33.14 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 0.000000000 -2.448101510
2 C 6.00 0.000000000 0.000000000 0.034985450
3 O 8.00 0.000000000 0.000000000 2.236639140
4 H 1.00 0.000000000 1.774320790 -3.437059880
5 H 1.00 0.000000000 -1.774320790 -3.437059880
Bond lengths in Bohr (Angstrom)
1-2 2.483086960 1-4 2.031318026 1-5 2.031318026 2-3 2.201653690
( 1.313993032) ( 1.074927208) ( 1.074927208) ( 1.165064959)
Bond angles
1-2-3 180.00000000 2-1-4 119.13411194 2-1-5 119.13411194 4-1-5 121.73177611
NUCLEAR CHARGE: 22
NUMBER OF PRIMITIVE AOS: 255
NUMBER OF SYMMETRY AOS: 224
NUMBER OF CONTRACTIONS: 184 ( 73A1 + 40B1 + 49B2 + 22A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 3 ( 3A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 14 ( 7A1 + 3B1 + 4B2 + 0A2 )
NUCLEAR REPULSION ENERGY 58.50428779
Eigenvalues of metric
1 0.332E-04 0.349E-04 0.858E-04 0.400E-03 0.726E-03 0.818E-03 0.108E-02 0.142E-02
2 0.120E-02 0.277E-02 0.541E-02 0.825E-02 0.105E-01 0.153E-01 0.280E-01 0.365E-01
3 0.747E-04 0.234E-03 0.759E-03 0.241E-02 0.303E-02 0.354E-02 0.400E-02 0.622E-02
4 0.541E-02 0.102E-01 0.190E-01 0.667E-01 0.989E-01 0.188E+00 0.231E+00 0.267E+00
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
221.774 MB (compressed) written to integral file ( 59.9%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 37398346. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999475 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 46269082. AND WROTE 34593670. INTEGRALS IN 100 RECORDS. CPU TIME: 0.68 SEC, REAL TIME: 0.92 SEC
SORT2 READ 34593670. AND WROTE 37398346. INTEGRALS IN 846 RECORDS. CPU TIME: 0.54 SEC, REAL TIME: 0.73 SEC
FILE SIZES: FILE 1: 252.6 MBYTE, FILE 4: 419.5 MBYTE, TOTAL: 672.1 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 205.34 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 3.96 3.83 0.02
REAL TIME * 5.00 SEC
DISK USED * 662.65 MB
**********************************************************************************************************************************
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: 6 ( 5 0 1 0 )
Number of active orbitals: 10 ( 4 3 3 0 )
Number of external orbitals: 168 ( 64 37 45 22 )
State symmetry 1
Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 4984 (15912 determinants, 63504 intermediate states)
State symmetry 2
Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=4
Number of states: 2
Number of CSFs: 4788 (15912 determinants, 63504 intermediate states)
Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2142.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.33333
Weight factors for state symmetry 2: 0.33333 0.33333
Number of orbital rotations: 890 ( 23 closed/active, 365 closed/virtual, 0 active/active, 502 active/virtual )
Total number of variables: 48626
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 15 49 0 -151.78305172 -151.78305172 -0.00000000 0.00008282 0.00000000 0.00000002 0.40E-08 1.12
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.96E-08)
Final energy: -151.78305172
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 3 1 s 0.99817
2.1 2.00000 0.00000 2 1 s 1.00014
3.1 2.00000 0.00000 1 1 s 1.00020
4.1 2.00000 0.00000 3 2 s 0.94197 3 1 pz 0.28789
5.1 2.00000 0.00000 1 2 s 0.72414 1 1 pz -0.32520 4 1 s 0.72048 4 3 s -0.32442
6.1 1.00000 0.00000 1 2 s -0.29179 1 4 s 0.25518 1 1 pz -0.52341 2 2 s -0.81327
2 1 pz 0.29109
7.1 1.00000 0.00000 1 1 pz 0.27763 2 2 s -0.27004 2 1 pz -0.69183 2 3 pz 0.28327
3 1 pz 0.73388
8.1 1.00000 0.00000 1 2 s -0.48080 1 4 s 0.59781 1 1 pz -0.64349 2 2 s 1.26136
2 5 s 0.47704 2 1 pz 0.39100 3 2 s -0.53558 3 4 s -0.31913
3 5 s -0.39483 3 1 pz 1.02994 3 3 pz -0.25813
9.1 1.00000 0.00000 1 2 s 0.76463 1 4 s -0.59714 1 5 s -0.64360 1 1 pz 0.95602
1 2 pz 0.29992 2 2 s -0.42025 2 5 s 0.87810 2 1 pz 1.80067
3 2 s -0.40506 3 4 s -0.57702 3 5 s -0.64248 3 1 pz 0.75341
4 2 s 0.46924 4 3 s 0.62734
1.2 1.00000 0.00000 2 1 px 0.54948 3 1 px 0.71690
2.2 1.00000 0.00000 1 1 px 0.72701 2 1 px 0.26226 3 1 px -0.48646
3.2 1.00000 0.00000 1 1 px -0.63646 2 1 px 0.97650 3 1 px -0.82673
1.3 2.00000 0.00000 1 1 py 0.69214 4 1 s 0.84281 4 3 s -0.43094
2.3 1.00000 0.00000 2 1 py 0.49564 3 1 py 0.78619
3.3 1.00000 0.00000 2 1 py 0.88402 3 1 py -0.66529 4 1 s -0.33434
4.3 1.00000 0.00000 1 3 py -0.39411 1 4 py -1.18911 2 4 py 1.05748 4 3 s 0.75825
4 4 s 3.16297
CI Coefficients of symmetry 1
=============================
2200 220 200 0.95779777
2200 220 020 -0.11468587
2200 202 200 -0.10077674
2200 2ab 200 0.06179184
2200 2ba 200 -0.06179184
2200 022 200 -0.05446448
2200 a2b ba0 0.05114996
2200 b2a ab0 0.05114996
Energy: -151.91137417
CI Coefficients of symmetry 4
=============================
2200 2a0 20b -0.05718640 0.67406312
2200 2b0 20a 0.05718640 -0.67406312
2200 2a0 2b0 0.66962623 0.05701956
2200 2b0 2a0 -0.66962623 -0.05701956
2200 20a 2b0 -0.09795281 -0.00863662
2200 20b 2a0 0.09795281 0.00863662
2200 2a0 02b 0.00605159 -0.07734502
2200 2b0 02a -0.00605159 0.07734502
2200 a20 b20 -0.06778727 -0.00917538
2200 b20 a20 0.06778727 0.00917538
2200 aba 2b0 0.06248466 0.00386962
2200 bab 2a0 0.06248466 0.00386962
2200 0a2 2b0 -0.06130795 -0.00557621
2200 0b2 2a0 0.06130795 0.00557621
2200 0a2 20b 0.00447066 -0.05447531
2200 0b2 20a -0.00447066 0.05447531
2200 aba 20b -0.00614386 0.05312707
2200 bab 20a -0.00614386 0.05312707
Energy: -151.76091410 -151.67686689
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -151.911374171971
Nuclear energy 58.50428779
Kinetic energy 152.28613839
One electron energy -322.39472755
Two electron energy 111.97906559
Virial ratio 1.99753908
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40162301
Dipole moment /Debye 0.00000000 0.00000000 -1.02082386
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -151.760914104515
Nuclear energy 58.50428779
Kinetic energy 152.67804117
One electron energy -322.62706315
Two electron energy 112.36186126
Virial ratio 1.99399307
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.07187083
Dipole moment /Debye 0.00000000 0.00000000 -2.72442391
Results for state 2.4
=====================
!MCSCF STATE 2.4 Energy -151.676866889385
Nuclear energy 58.50428779
Kinetic energy 150.83274820
One electron energy -316.84530521
Two electron energy 106.66415053
Virial ratio 2.00559639
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 0.48536795
Dipole moment /Debye 0.00000000 0.00000000 1.23368227
State-averaged charge density matrix saved on record 2142.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1|DMZ|1.1> -0.401623007976 au = -1.020823864076 Debye
!MCSCF expec <1.4|DMZ|1.4> -1.071870832041 au = -2.724423907059 Debye
!MCSCF expec <2.4|DMZ|2.4> 0.485367949951 au = 1.233682274989 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.68562 3 1 s 0.99817
2.1 2.00000 -11.35857 2 1 s 1.00014
3.1 2.00000 -11.30199 1 1 s 1.00020
4.1 2.00000 -1.25999 3 2 s 0.94197 3 1 pz 0.28789
5.1 2.00000 -0.90589 1 2 s 0.72414 1 1 pz -0.32520 4 1 s 0.72048 4 3 s -0.32442
6.1 1.97995 -1.06968 2 2 s -0.78050 3 1 pz 0.66667
7.1 1.97942 -0.89040 1 2 s 0.32385 1 1 pz 0.55556 2 2 s 0.34657 2 1 pz -0.71036
3 1 pz 0.38827
8.1 0.02656 0.61639 1 2 s -0.68524 1 4 s 0.74697 1 1 pz -0.89711 2 2 s 1.33113
3 2 s -0.39162 3 1 pz 0.75917 4 2 s -0.35786 4 3 s -0.41804
9.1 0.01340 1.27462 1 2 s 0.58882 1 4 s -0.39406 1 5 s -0.66848 1 1 pz 0.72387
1 2 pz 0.28469 2 5 s 0.97992 2 1 pz 1.83514 3 2 s -0.54531
3 4 s -0.64555 3 5 s -0.73048 3 1 pz 1.02425 4 2 s 0.38049
4 3 s 0.52743
1.2 1.94751 -0.65098 2 1 px 0.51791 3 1 px 0.75552
2.2 1.32244 -0.29539 1 1 px 0.72870 2 1 px 0.30151 3 1 px -0.45803
3.2 0.06336 0.31048 1 1 px -0.64199 2 1 px 0.98241 3 1 px -0.80837
1.3 2.00000 -0.66697 1 1 py 0.69214 4 1 s 0.84281 4 3 s -0.43094
2.3 1.95229 -0.64272 2 1 py 0.46619 3 1 py 0.80837
3.3 0.33389 0.03924 1 3 py -0.38447 1 4 py -1.18130 2 4 py 1.04753 4 3 s 0.76620
4 4 s 3.14777
4.3 0.38120 0.05407 2 1 py 0.88632 3 1 py -0.64173 4 1 s -0.33944 4 4 s 0.31617
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
2200 220 200 0.95622481
2200 220 002 -0.11247375
2200 202 200 -0.10188352
2200 220 b0a -0.05626313
2200 220 a0b 0.05626313
2200 022 200 -0.05452961
2200 a2b b0a 0.05214636
2200 b2a a0b 0.05214636
Energy: -151.91137417
CI Coefficients of symmetry 4
=============================
2200 2a0 2b0 -0.11144541 0.66528433
2200 2b0 2a0 0.11144541 -0.66528433
2200 2a0 20b 0.65893771 0.11027703
2200 2b0 20a -0.65893771 -0.11027703
2200 20a 20b -0.10961102 -0.01104645
2200 20b 20a 0.10961102 0.01104645
2200 2b0 0a2 -0.00649927 0.07629710
2200 2a0 0b2 0.00649927 -0.07629710
2200 a20 b02 -0.06706722 -0.01279736
2200 b20 a02 0.06706722 0.01279736
2200 b20 20a 0.06593592 0.01104659
2200 a20 20b -0.06593592 -0.01104659
2200 0a2 20b -0.05976950 -0.00961826
2200 0b2 20a 0.05976950 0.00961826
2200 aba 20b 0.05363931 0.00718177
2200 bab 20a 0.05363931 0.00718177
2200 0a2 2b0 0.00951621 -0.05337520
2200 0b2 2a0 -0.00951621 0.05337520
2200 02a 20b 0.05094425 0.00845394
2200 02b 20a -0.05094425 -0.00845394
2200 aba 2b0 -0.01029118 0.05054780
2200 bab 2a0 -0.01029118 0.05054780
Energy: -151.76091410 -151.67686689
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 219.52 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 5.83 1.87 3.83 0.02
REAL TIME * 7.10 SEC
DISK USED * 662.65 MB
**********************************************************************************************************************************
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: 22
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 2390 conf 4984 CSFs
N elec internal: 74593 conf 248094 CSFs
N-1 el internal: 73621 conf 407052 CSFs
N-2 el internal: 40311 conf 346326 CSFs
Number of electrons in valence space: 16
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 0 0 )
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
Number of active orbitals: 10 ( 4 3 3 0 )
Number of external orbitals: 168 ( 64 37 45 22 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 0.31 sec, npass= 1 Memory used: 0.94 MW
Number of p-space configurations: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -151.91137417
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.89D-03
Number of N-2 electron functions: 169
Number of N-1 electron functions: 407052
Number of internal configurations: 62702
Number of singly external configurations: 18085568
Number of doubly external configurations: 616251
Total number of contracted configurations: 18764521
Total number of uncontracted configurations: 1302293652
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.31D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 58.50428779
Core energy: -151.57052776
Zeroth-order valence energy: -11.73530990
Zeroth-order total energy: -104.80154986
First-order energy: -47.10982431
Diagonal Coupling coefficients finished. Storage:21038623 words, CPU-Time: 1.65 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4487451 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 1.03756894 -0.01127068 -151.92264485 -0.01127068 -0.38816836 0.38D-01 0.56D-01 8.90
2 1 1 1.09460040 -0.41584944 -152.32722361 -0.40457876 0.00091741 0.66D-03 0.31D-03 18.24
3 1 1 1.09343531 -0.41815443 -152.32952860 -0.00230499 -0.00181027 0.20D-04 0.59D-05 27.56
4 1 1 1.09383251 -0.41833641 -152.32971059 -0.00018198 0.00006131 0.71D-06 0.20D-06 36.82
5 1 1 1.09384807 -0.41834319 -152.32971736 -0.00000678 -0.00004775 0.31D-07 0.74D-08 46.07
6 1 1 1.09385590 -0.41834566 -152.32971984 -0.00000247 0.00000229 0.16D-08 0.33D-09 55.27
7 1 1 1.09385667 -0.41834585 -152.32972003 -0.00000019 -0.00000172 0.87D-10 0.16D-10 64.49
8 1 1 1.09385689 -0.41834591 -152.32972008 -0.00000006 0.00000009 0.54D-11 0.85D-12 73.70
Energies without level shift correction:
8 1 1 1.09385689 -0.39018884 -152.30156302
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00649817 0.00313183
Space S -0.11969349 0.03675845
Space P -0.26399719 0.05396661
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.3%
S 24.0% 27.2%
P 0.3% 34.9% 0.2%
Initialization: 3.6%
Other: 3.5%
Total CPU: 73.7 seconds
=====================================
gnormi= 1.00313183 gnorms= 0.03675845 gnormp= 0.05396661 gnorm= 1.09385689
ecorri= -0.00649817 ecorrs= -0.11969349 ecorrp= -0.26399719 ecorr= -0.41834591
Reference coefficients greater than 0.0500000
=============================================
2222002202200 0.9562248
2222002202002 -0.1124737
2222002022200 -0.1018837
222200/2\2/0\ -0.0887969
2222002202/0\ 0.0795681
222/\02/\2200 -0.0761918
2222002/\2200 0.0671342
2222002/\2/0\ 0.0636439
2222000222200 -0.0545296
22/2\02202/0\ 0.0505364
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 0.00313183 -0.00649816 0.40441163
Singles 0.03675845 -0.11969342 -0.25666171
Pairs 0.05396661 -0.26399716 -0.56609583
Total 1.09385689 -0.39018875 -0.41834591
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -151.91137417
Nuclear energy 58.50428779
Kinetic energy 152.21846573
One electron energy -321.70309771
Two electron energy 110.86908983
Virial quotient -1.00073089
Correlation energy -0.41834591
!RSPT2 STATE 1.1 Energy -152.329720081861
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40420533
Dipole moment /Debye 0.00000000 0.00000000 -1.02738748
!RSPT expec <1.1|H|1.1> -152.308816367495
Correlation energy -0.43474487
!RSPT3 STATE 1.1 Energy -152.346119042249
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 219.52 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 337.63 331.80 1.87 3.83 0.02
REAL TIME * 345.92 SEC
DISK USED * 979.82 MB
**********************************************************************************************************************************
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: 4 Singlet
Number of electrons: 22
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 2131 conf 4788 CSFs
N elec internal: 74257 conf 247632 CSFs
N-1 el internal: 71713 conf 405330 CSFs
N-2 el internal: 37747 conf 345163 CSFs
Number of electrons in valence space: 16
Maximum number of open shell orbitals in reference space: 10
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 0 0 )
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
Number of active orbitals: 10 ( 4 3 3 0 )
Number of external orbitals: 168 ( 64 37 45 22 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -151.76091410
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-02
Number of N-2 electron functions: 169
Number of N-1 electron functions: 405330
Number of internal configurations: 61492
Number of singly external configurations: 17992870
Number of doubly external configurations: 616251
Total number of contracted configurations: 18670613
Total number of uncontracted configurations: 1297702835
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.30D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 58.50428779
Core energy: -151.57052776
Zeroth-order valence energy: -10.98102855
Zeroth-order total energy: -104.04726852
First-order energy: -47.71364559
Diagonal Coupling coefficients finished. Storage:20778902 words, CPU-Time: 1.69 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4477619 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 1.05033163 -0.01509949 -151.77601359 -0.01509949 -0.40223218 0.50D-01 0.57D-01 8.13
2 1 1 1.10515145 -0.42972263 -152.19063674 -0.41462314 0.00228240 0.88D-03 0.42D-03 17.54
3 1 1 1.10484194 -0.43266272 -152.19357682 -0.00294008 -0.00226575 0.42D-04 0.10D-04 26.86
4 1 1 1.10509511 -0.43282736 -152.19374146 -0.00016464 0.00015451 0.22D-05 0.58D-06 36.21
5 1 1 1.10515594 -0.43284951 -152.19376362 -0.00002216 -0.00007415 0.16D-06 0.33D-07 45.53
6 1 1 1.10515639 -0.43284991 -152.19376402 -0.00000040 0.00000838 0.13D-07 0.25D-08 54.82
7 1 1 1.10516028 -0.43285103 -152.19376514 -0.00000112 -0.00000351 0.11D-08 0.21D-09 64.10
8 1 1 1.10515991 -0.43285091 -152.19376501 0.00000012 0.00000054 0.12D-09 0.19D-10 73.40
9 1 1 1.10516020 -0.43285099 -152.19376509 -0.00000008 -0.00000021 0.10D-10 0.19D-11 82.67
Energies without level shift correction:
9 1 1 1.10516020 -0.40130293 -152.16221703
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00502571 0.00254303
Space S -0.13039971 0.04765688
Space P -0.26587751 0.05496028
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.2%
S 24.4% 28.3%
P 0.3% 35.4% 0.2%
Initialization: 2.7%
Other: 3.4%
Total CPU: 82.7 seconds
=====================================
gnormi= 1.00254303 gnorms= 0.04765688 gnormp= 0.05496028 gnorm= 1.10516020
ecorri= -0.00502571 ecorrs= -0.13039971 ecorrp= -0.26587751 ecorr= -0.43285099
Reference coefficients greater than 0.0500000
=============================================
2222002/0220\ 0.9318800
2222002/022\0 -0.1575997
22220020/220\ -0.1550145
222200/202\02 -0.0948472
222200/20220\ -0.0932471
2222000/2220\ -0.0845270
222200//\220\ -0.0808497
222200//\2\02 -0.0737308
22220002/220\ 0.0720464
222200/\/220\ 0.0605996
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
2222002\02200 12.3 -0.0547388
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00254303 -0.00502571 0.42200942
Singles 0.04765688 -0.13039973 -0.28130195
Pairs 0.05496028 -0.26587752 -0.57355846
Total 1.10516020 -0.40130296 -0.43285099
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -151.76091410
Nuclear energy 58.50428779
Kinetic energy 152.56404711
One electron energy -321.80843691
Two electron energy 111.11038402
Virial quotient -0.99757294
Correlation energy -0.43285099
!RSPT2 STATE 1.4 Energy -152.193765094336
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.92328262
Dipole moment /Debye 0.00000000 0.00000000 -2.34675035
!RSPT expec <1.4|H|1.4> -152.162279476612
Correlation energy -0.44357305
!RSPT3 STATE 1.4 Energy -152.204487153295
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 219.52 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 680.99 343.36 331.80 1.87 3.83 0.02
REAL TIME * 696.58 SEC
DISK USED * 979.82 MB
**********************************************************************************************************************************
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: 4 Singlet
Number of electrons: 22
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 2131 conf 4788 CSFs
N elec internal: 74257 conf 247632 CSFs
N-1 el internal: 71713 conf 405330 CSFs
N-2 el internal: 37747 conf 345163 CSFs
Number of electrons in valence space: 16
Maximum number of open shell orbitals in reference space: 10
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 0 0 )
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
Number of active orbitals: 10 ( 4 3 3 0 )
Number of external orbitals: 168 ( 64 37 45 22 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -151.67686689
1 -151.76091410
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.22D-02
Number of N-2 electron functions: 169
Number of N-1 electron functions: 405330
Number of internal configurations: 61492
Number of singly external configurations: 17992870
Number of doubly external configurations: 616251
Total number of contracted configurations: 18670613
Total number of uncontracted configurations: 1297702835
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D+00 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 58.50428779
Core energy: -151.57052776
Zeroth-order valence energy: -14.53903099
Zeroth-order total energy: -107.60527096
First-order energy: -44.07159593
Diagonal Coupling coefficients finished. Storage:20778902 words, CPU-Time: 1.59 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4477619 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 1.04154436 -0.01246331 -151.68933020 -0.01246331 -0.35000196 0.42D-01 0.45D-01 13.81
2 1 2 1.09204037 -0.39032535 -152.06719224 -0.37786204 -0.00239952 0.45D-03 0.18D-03 23.18
3 1 2 1.09530648 -0.39341212 -152.07027901 -0.00308677 -0.00141384 0.15D-04 0.31D-05 32.50
4 1 2 1.09567609 -0.39357421 -152.07044110 -0.00016209 -0.00009494 0.75D-06 0.16D-06 41.83
5 1 2 1.09574162 -0.39359589 -152.07046278 -0.00002169 -0.00003721 0.49D-07 0.86D-08 51.08
6 1 2 1.09575413 -0.39359978 -152.07046667 -0.00000389 -0.00000439 0.38D-08 0.69D-09 60.32
7 1 2 1.09575734 -0.39360071 -152.07046760 -0.00000093 -0.00000146 0.31D-09 0.50D-10 69.54
8 1 2 1.09575808 -0.39360093 -152.07046782 -0.00000021 -0.00000024 0.27D-10 0.46D-11 78.76
Energies without level shift correction:
8 1 2 1.09575808 -0.36487350 -152.04174039
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00766436 0.00407281
Space S -0.12503043 0.04432265
Space P -0.23217871 0.04736263
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 12.9%
S 22.4% 25.8%
P 0.3% 32.5% 0.2%
Initialization: 2.7%
Other: 3.2%
Total CPU: 78.8 seconds
=====================================
gnormi= 1.00407281 gnorms= 0.04432265 gnormp= 0.04736263 gnorm= 1.09575808
ecorri= -0.00766436 ecorrs= -0.12503043 ecorrp= -0.23217871 ecorr= -0.39360093
Reference coefficients greater than 0.0500000
=============================================
2222002/022\0 0.9408544
2222002/0220\ 0.1559551
2222002/020\2 -0.1078996
222200//\22\0 -0.0808253
2222000/222\0 -0.0754841
2222002/02/\\ -0.0752696
222200//\2/\\ -0.0689590
222200/202/\\ -0.0629391
222200/202\/\ -0.0571563
222200/\/22\0 0.0544292
22220002/22\0 0.0524803
222/\020/22\0 -0.0523246
RESULTS FOR STATE 2.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00407281 -0.00766436 0.37706521
Singles 0.04432265 -0.12503035 -0.26974871
Pairs 0.04736263 -0.23217868 -0.50091743
Total 1.09575808 -0.36487338 -0.39360093
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -151.67686689
Nuclear energy 58.50428779
Kinetic energy 151.74973519
One electron energy -317.52578126
Two electron energy 106.95102566
Virial quotient -1.00211356
Correlation energy -0.39360093
!RSPT2 STATE 2.4 Energy -152.070467817378
Properties without orbital relaxation:
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.47837609
Dipole moment /Debye 0.00000000 0.00000000 1.21591074
!RSPT expec <2.4|H|2.4> -152.047807789709
Correlation energy -0.40646151
!RSPT3 STATE 2.4 Energy -152.083328403690
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 219.52 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 1020.17 339.18 343.36 331.80 1.87 3.83 0.02
REAL TIME * 1042.14 SEC
DISK USED * 979.82 MB
**********************************************************************************************************************************
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: 22
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 2390 conf 4984 CSFs
N elec internal: 74593 conf 248094 CSFs
N-1 el internal: 73621 conf 407052 CSFs
N-2 el internal: 40311 conf 346326 CSFs
Number of electrons in valence space: 16
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 0 0 )
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
Number of active orbitals: 10 ( 4 3 3 0 )
Number of external orbitals: 168 ( 64 37 45 22 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -151.91137417
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.89D-03
Number of N-2 electron functions: 169
Number of N-1 electron functions: 407052
Number of internal configurations: 62702
Number of singly external configurations: 18085568
Number of doubly external configurations: 616251
Total number of contracted configurations: 18764521
Total number of uncontracted configurations: 1302293652
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.31D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 58.50428779
Core energy: -151.57052776
Zeroth-order valence energy: -7.81567840
Zeroth-order total energy: -100.88191836
First-order energy: -51.02945581
Diagonal Coupling coefficients finished. Storage:21038623 words, CPU-Time: 1.67 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4487451 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 1.03487433 -0.01046230 -151.92183647 -0.01046230 -0.38534957 0.35D-01 0.56D-01 8.53
2 1 1 1.09212704 -0.41267194 -152.32404611 -0.40220964 0.00064990 0.52D-03 0.29D-03 17.87
3 1 1 1.09093221 -0.41481761 -152.32619178 -0.00214567 -0.00170063 0.15D-04 0.49D-05 27.22
4 1 1 1.09131331 -0.41498782 -152.32636199 -0.00017021 0.00004507 0.46D-06 0.16D-06 36.51
5 1 1 1.09132914 -0.41499434 -152.32636851 -0.00000652 -0.00004244 0.19D-07 0.54D-08 45.74
6 1 1 1.09133613 -0.41499653 -152.32637070 -0.00000219 0.00000148 0.86D-09 0.23D-09 55.03
7 1 1 1.09133691 -0.41499673 -152.32637090 -0.00000020 -0.00000144 0.44D-10 0.10D-10 64.27
8 1 1 1.09133709 -0.41499678 -152.32637095 -0.00000005 0.00000005 0.24D-11 0.53D-12 73.51
Energies without level shift correction:
8 1 1 1.09133709 -0.38759565 -152.29896982
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00634832 0.00295268
Space S -0.11772672 0.03467750
Space P -0.26352061 0.05370691
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.4%
S 24.1% 27.3%
P 0.3% 35.1% 0.2%
Initialization: 3.0%
Other: 3.6%
Total CPU: 73.5 seconds
=====================================
gnormi= 1.00295268 gnorms= 0.03467750 gnormp= 0.05370691 gnorm= 1.09133709
ecorri= -0.00634832 ecorrs= -0.11772672 ecorrp= -0.26352061 ecorr= -0.41499678
Reference coefficients greater than 0.0500000
=============================================
2222002202200 0.9562248
2222002202002 -0.1124737
2222002022200 -0.1018837
222200/2\2/0\ -0.0887969
2222002202/0\ 0.0795681
222/\02/\2200 -0.0761918
2222002/\2200 0.0671342
2222002/\2/0\ 0.0636439
2222000222200 -0.0545296
22/2\02202/0\ 0.0505364
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 0.00295268 -0.00634832 0.40140247
Singles 0.03467750 -0.11772667 -0.25209880
Pairs 0.05370691 -0.26352058 -0.56430044
Total 1.09133709 -0.38759557 -0.41499678
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -151.91137417
Nuclear energy 58.50428779
Kinetic energy 152.26191440
One electron energy -321.77792520
Two electron energy 110.94726646
Virial quotient -1.00042333
Correlation energy -0.41499678
!RSPT2 STATE 1.1 Energy -152.326370946976
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40746212
Dipole moment /Debye 0.00000000 0.00000000 -1.03566540
!RSPT expec <1.1|H|1.1> -152.309576729359
Correlation energy -0.43457322
!RSPT3 STATE 1.1 Energy -152.345947387622
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 219.52 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 1351.59 331.41 339.18 343.36 331.80 1.87 3.83 0.02
REAL TIME * 1380.30 SEC
DISK USED * 979.82 MB
**********************************************************************************************************************************
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: 4 Singlet
Number of electrons: 22
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 2131 conf 4788 CSFs
N elec internal: 74257 conf 247632 CSFs
N-1 el internal: 71713 conf 405330 CSFs
N-2 el internal: 37747 conf 345163 CSFs
Number of electrons in valence space: 16
Maximum number of open shell orbitals in reference space: 10
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 0 0 )
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
Number of active orbitals: 10 ( 4 3 3 0 )
Number of external orbitals: 168 ( 64 37 45 22 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -151.76091410
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-02
Number of N-2 electron functions: 169
Number of N-1 electron functions: 405330
Number of internal configurations: 61492
Number of singly external configurations: 17992870
Number of doubly external configurations: 616251
Total number of contracted configurations: 18670613
Total number of uncontracted configurations: 1297702835
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.30D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 58.50428779
Core energy: -151.57052776
Zeroth-order valence energy: -7.29999124
Zeroth-order total energy: -100.36623121
First-order energy: -51.39468289
Diagonal Coupling coefficients finished. Storage:20778902 words, CPU-Time: 1.67 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4477619 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 1.03924334 -0.01177300 -151.77268711 -0.01177300 -0.39180638 0.39D-01 0.55D-01 8.17
2 1 1 1.09408517 -0.41689117 -152.17780528 -0.40511817 0.00160753 0.54D-03 0.32D-03 17.57
3 1 1 1.09326773 -0.41923250 -152.18014660 -0.00234132 -0.00187255 0.19D-04 0.55D-05 26.98
4 1 1 1.09357996 -0.41938978 -152.18030389 -0.00015729 0.00009125 0.65D-06 0.25D-06 36.37
5 1 1 1.09360644 -0.41939997 -152.18031408 -0.00001019 -0.00005094 0.33D-07 0.81D-08 45.70
6 1 1 1.09361217 -0.41940182 -152.18031592 -0.00000185 0.00000370 0.17D-08 0.46D-09 54.97
7 1 1 1.09361344 -0.41940216 -152.18031626 -0.00000034 -0.00000190 0.10D-09 0.21D-10 64.24
8 1 1 1.09361359 -0.41940219 -152.18031630 -0.00000003 0.00000017 0.62D-11 0.14D-11 73.52
Energies without level shift correction:
8 1 1 1.09361359 -0.39131812 -152.15223222
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00457701 0.00195564
Space S -0.12322820 0.03819929
Space P -0.26351290 0.05345866
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.9%
S 24.2% 27.9%
P 0.3% 34.9% 0.1%
Initialization: 3.1%
Other: 3.6%
Total CPU: 73.5 seconds
=====================================
gnormi= 1.00195564 gnorms= 0.03819929 gnormp= 0.05345866 gnorm= 1.09361359
ecorri= -0.00457701 ecorrs= -0.12322820 ecorrp= -0.26351290 ecorr= -0.41940219
Reference coefficients greater than 0.0500000
=============================================
2222002/0220\ 0.9318800
2222002/022\0 -0.1575997
22220020/220\ -0.1550145
222200/202\02 -0.0948472
222200/20220\ -0.0932471
2222000/2220\ -0.0845270
222200//\220\ -0.0808497
222200//\2\02 -0.0737308
22220002/220\ 0.0720464
222200/\/220\ 0.0605996
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00195564 -0.00457701 0.40959109
Singles 0.03819929 -0.12322814 -0.26414399
Pairs 0.05345866 -0.26351286 -0.56484929
Total 1.09361359 -0.39131801 -0.41940219
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -151.76091410
Nuclear energy 58.50428779
Kinetic energy 152.62457557
One electron energy -321.94035884
Two electron energy 111.25575475
Virial quotient -0.99708920
Correlation energy -0.41940219
!RSPT2 STATE 1.4 Energy -152.180316295919
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.97553637
Dipole moment /Debye 0.00000000 0.00000000 -2.47956614
!RSPT expec <1.4|H|1.4> -152.163974276307
Correlation energy -0.44079208
!RSPT3 STATE 1.4 Energy -152.201706180692
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 219.52 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 1685.82 334.22 331.41 339.18 343.36 331.80 1.87 3.83 0.02
REAL TIME * 1721.23 SEC
DISK USED * 979.82 MB
**********************************************************************************************************************************
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: 4 Singlet
Number of electrons: 22
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 2131 conf 4788 CSFs
N elec internal: 74257 conf 247632 CSFs
N-1 el internal: 71713 conf 405330 CSFs
N-2 el internal: 37747 conf 345163 CSFs
Number of electrons in valence space: 16
Maximum number of open shell orbitals in reference space: 10
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 0 0 )
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
Number of active orbitals: 10 ( 4 3 3 0 )
Number of external orbitals: 168 ( 64 37 45 22 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -151.67686689
1 -151.76091410
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.22D-02
Number of N-2 electron functions: 169
Number of N-1 electron functions: 405330
Number of internal configurations: 61492
Number of singly external configurations: 17992870
Number of doubly external configurations: 616251
Total number of contracted configurations: 18670613
Total number of uncontracted configurations: 1297702835
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D+00 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 58.50428779
Core energy: -151.57052776
Zeroth-order valence energy: -10.87147062
Zeroth-order total energy: -103.93771059
First-order energy: -47.73915630
Diagonal Coupling coefficients finished. Storage:20778902 words, CPU-Time: 1.60 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4477619 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 1.03513657 -0.01054097 -151.68740786 -0.01054097 -0.34311079 0.35D-01 0.44D-01 13.92
2 1 2 1.08340072 -0.38022558 -152.05709246 -0.36968461 -0.00217191 0.34D-03 0.16D-03 23.30
3 1 2 1.08630493 -0.38300193 -152.05986882 -0.00277636 -0.00126327 0.91D-05 0.23D-05 32.60
4 1 2 1.08659923 -0.38313163 -152.05999852 -0.00012969 -0.00007689 0.29D-06 0.87D-07 41.91
5 1 2 1.08664250 -0.38314598 -152.06001287 -0.00001436 -0.00002994 0.12D-07 0.32D-08 51.20
6 1 2 1.08664927 -0.38314809 -152.06001498 -0.00000211 -0.00000307 0.57D-09 0.16D-09 60.45
7 1 2 1.08665071 -0.38314850 -152.06001539 -0.00000040 -0.00000101 0.30D-10 0.78D-11 69.68
8 1 2 1.08665097 -0.38314857 -152.06001546 -0.00000007 -0.00000014 0.17D-11 0.45D-12 78.91
Energies without level shift correction:
8 1 2 1.08665097 -0.35715328 -152.03402017
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00712628 0.00332814
Space S -0.11948998 0.03721425
Space P -0.23053702 0.04610858
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 13.0%
S 22.4% 25.8%
P 0.3% 32.4% 0.2%
Initialization: 2.7%
Other: 3.2%
Total CPU: 78.9 seconds
=====================================
gnormi= 1.00332814 gnorms= 0.03721425 gnormp= 0.04610858 gnorm= 1.08665097
ecorri= -0.00712628 ecorrs= -0.11948998 ecorrp= -0.23053702 ecorr= -0.38314857
Reference coefficients greater than 0.0500000
=============================================
2222002/022\0 0.9408544
2222002/0220\ 0.1559551
2222002/020\2 -0.1078996
222200//\22\0 -0.0808253
2222000/222\0 -0.0754841
2222002/02/\\ -0.0752696
222200//\2/\\ -0.0689590
222200/202/\\ -0.0629391
222200/202\/\ -0.0571563
222200/\/22\0 0.0544292
22220002/22\0 0.0524803
222/\020/22\0 -0.0523246
RESULTS FOR STATE 2.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00332814 -0.00712627 0.36785858
Singles 0.03721425 -0.11948993 -0.25637399
Pairs 0.04610858 -0.23053701 -0.49463316
Total 1.08665097 -0.35715321 -0.38314857
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -151.67686689
Nuclear energy 58.50428779
Kinetic energy 151.65531865
One electron energy -317.38901804
Two electron energy 106.82471479
Virial quotient -1.00266853
Correlation energy -0.38314857
!RSPT2 STATE 2.4 Energy -152.060015457011
Properties without orbital relaxation:
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.43884895
Dipole moment /Debye 0.00000000 0.00000000 1.11544277
!RSPT expec <2.4|H|2.4> -152.049399061669
Correlation energy -0.40481245
!RSPT3 STATE 2.4 Energy -152.081679343825
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 219.52 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 2022.40 336.58 334.22 331.41 339.18 343.36 331.80 1.87 3.83 0.02
REAL TIME * 2063.44 SEC
DISK USED * 979.82 MB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -152.081679343825
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
-152.08167934 -152.20170618 -152.34594739 -152.08332840 -152.20448715 -152.34611904 -151.67686689
**********************************************************************************************************************************
Molpro calculation terminated
Reference in New Issue Copy Permalink