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CASPT3/Data/archive/benzene_cas9pt3_avtz_S0min_sa4_1B1u.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition1/1195372/molpro.ZjTzJmzc1d/
Global scratch directory : /state/partition1/1195372/molpro.ZjTzJmzc1d/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1195372/molpro.ZjTzJmzc1d/
id : irsamc
Nodes nprocs
compute-13-1.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= 0.01 sec
***,benzene, NEVPT2(6,9)/aug-cc-pVTZ 1A1g and 1B1u,2E1u(Rydberg) calculation
memory,2000,m
file,2,benz_sa4cas9_avtz_b1u.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
12
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 2.63144965 0.00000000
C -2.27890225 1.31572483 0.00000000
C -2.27890225 -1.31572483 0.00000000
C 0.00000000 -2.63144965 0.00000000
C 2.27890225 -1.31572483 0.00000000
C 2.27890225 1.31572483 0.00000000
H -4.04725813 2.33668557 0.00000000
H -4.04725813 -2.33668557 0.00000000
H 0.00000000 -4.67337115 0.00000000
H 4.04725813 -2.33668557 0.00000000
H 4.04725813 2.33668557 0.00000000
H 0.00000000 4.67337115 0.00000000}
BASIS=AVTZ
INT
{MULTI
occ,6,4,5,3,4,1,2,2
closed,6,4,5,3,0,0,0,0
wf,42,1,0
wf,42,2,0
state,2
weight,0,1
wf,42,3,0
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,2,0
state,1,2}
{RS3,shift=0.3
wf,42,3,0}
{RS3,shift=0.3
wf,42,3,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,2,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,3,0}
{RS3,shift=0.3,ipea=0.25
wf,42,3,0
state,1,2}
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 * benzene, NEVPT2(6,9)/aug-cc-pVTZ 1A1g and 1B1u,2E1u(Rydberg) calculati
64 bit serial version DATE: 15-Jan-22 TIME: 15:22:51
**********************************************************************************************************************************
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 benz_sa4cas9_avtz_b1u.wfu assigned. Implementation=df Size= 20.00 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 = 42.00000000
_PROGRAM = MULTI
_DMX(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMY(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = 0.00000000
_HOMO = 1.60000000
_EHOMO = -0.33384375
_LUMO = 1.80000000
_ELUMO = 0.13791336
_ENERGY(1:5) = -230.84583383 -230.66678696 -230.58413688 -230.58413688 -230.57872767
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 203.87981897
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 24-Oct-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/BENZENE/molpro.xml
_PGROUP = D2h
_TIME = 14:50:52
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMX_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_TRDMX(1:10) = 0.00000001 -0.81232474 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:10) = -0.00000000 -0.00000000 -0.00000000 0.81232463 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:10) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000 -0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 20.00 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.13 0.01
REAL TIME * 0.20 SEC
DISK USED * 31.49 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 H S aug-cc-pVTZ selected for orbital group 2
Library entry H P aug-cc-pVTZ selected for orbital group 2
Library entry H D aug-cc-pVTZ selected for orbital group 2
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 2.631449650 0.000000000
2 C 6.00 0.000000000 -2.631449650 0.000000000
3 C 6.00 -2.278902250 1.315724830 0.000000000
4 C 6.00 -2.278902250 -1.315724830 0.000000000
5 C 6.00 2.278902250 -1.315724830 0.000000000
6 C 6.00 2.278902250 1.315724830 0.000000000
7 H 1.00 -4.047258130 2.336685570 0.000000000
8 H 1.00 -4.047258130 -2.336685570 0.000000000
9 H 1.00 4.047258130 -2.336685570 0.000000000
10 H 1.00 4.047258130 2.336685570 0.000000000
11 H 1.00 0.000000000 -4.673371150 0.000000000
12 H 1.00 0.000000000 4.673371150 0.000000000
Bond lengths in Bohr (Angstrom)
1- 3 2.631449651 1- 6 2.631449651 1-12 2.041921500 2- 4 2.631449651 2- 5 2.631449651
( 1.392503187) ( 1.392503187) ( 1.080538324) ( 1.392503187) ( 1.392503187)
2-11 2.041921500 3- 4 2.631449660 3- 7 2.041921485 4- 8 2.041921485 5- 6 2.631449660
( 1.080538324) ( 1.392503192) ( 1.080538316) ( 1.080538316) ( 1.392503192)
5- 9 2.041921485 6-10 2.041921485
( 1.080538316) ( 1.080538316)
Bond angles
1- 3- 4 119.99999986 1- 3- 7 120.00000022 1- 6- 5 119.99999986 1- 6-10 120.00000022
2-4-3 119.99999986 2-4-8 120.00000022 2-5-6 119.99999986 2-5-9 120.00000022
3- 1- 6 120.00000028 3- 1-12 119.99999986 3- 4- 8 119.99999992 4- 2- 5 120.00000028
4- 2-11 119.99999986 4- 3- 7 119.99999992 5- 2-11 119.99999986 5- 6-10 119.99999992
6- 1-12 119.99999986 6- 5- 9 119.99999992
NUCLEAR CHARGE: 42
NUMBER OF PRIMITIVE AOS: 564
NUMBER OF SYMMETRY AOS: 498
NUMBER OF CONTRACTIONS: 414 ( 76Ag + 62B3u + 76B2u + 62B1g + 39B1u + 30B2g + 39B3g + 30Au )
NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 1B3u + 2B2u + 1B1g + 0B1u + 0B2g + 0B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 30 ( 7Ag + 5B3u + 7B2u + 5B1g + 2B1u + 1B2g + 2B3g + 1Au )
NUCLEAR REPULSION ENERGY 203.87981897
Eigenvalues of metric
1 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.684E-04 0.191E-03 0.357E-03 0.818E-03
2 0.690E-05 0.173E-04 0.420E-04 0.161E-03 0.550E-03 0.613E-03 0.650E-03 0.891E-03
3 0.326E-06 0.132E-05 0.435E-05 0.690E-05 0.173E-04 0.420E-04 0.619E-04 0.161E-03
4 0.663E-06 0.258E-05 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.979E-04 0.191E-03
5 0.752E-03 0.181E-02 0.427E-02 0.678E-02 0.103E-01 0.124E-01 0.185E-01 0.197E-01
6 0.164E-02 0.318E-02 0.647E-02 0.989E-02 0.247E-01 0.541E-01 0.656E-01 0.886E-01
7 0.101E-03 0.706E-03 0.164E-02 0.267E-02 0.318E-02 0.471E-02 0.647E-02 0.989E-02
8 0.219E-03 0.752E-03 0.126E-02 0.181E-02 0.427E-02 0.103E-01 0.124E-01 0.197E-01
Contracted 2-electron integrals neglected if value below 1.0D-14
AO integral compression algorithm 1 Integral accuracy 1.0D-14
4818.731 MB (compressed) written to integral file ( 97.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 471524312. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999254 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 616782344. AND WROTE 471524302. INTEGRALS IN 1356 RECORDS. CPU TIME: 19.23 SEC, REAL TIME: 23.39 SEC
SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 4.90 SEC, REAL TIME: 7.06 SEC
FILE SIZES: FILE 1: 4852.5 MBYTE, FILE 4: 5687.5 MBYTE, TOTAL: 10540.0 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3608.11 500 700 610 900 950 970 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 9 20.00 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 60.78 60.65 0.01
REAL TIME * 76.12 SEC
DISK USED * 9.84 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: 18 ( 6 4 5 3 0 0 0 0 )
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 672 (1800 determinants, 7056 intermediate states)
State symmetry 2
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=2
Number of states: 2
Number of CSFs: 608 (1736 determinants, 7056 intermediate states)
State symmetry 3
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
Number of states: 2
Number of CSFs: 620 (1760 determinants, 7056 intermediate states)
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2141.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.25000
Weight factors for state symmetry 2: 0.00000 0.25000
Weight factors for state symmetry 3: 0.25000 0.25000
Number of orbital rotations: 1483 ( 0 closed/active, 1184 closed/virtual, 0 active/active, 299 active/virtual )
Total number of variables: 10275
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 12 62 0 -230.64820881 -230.64820881 -0.00000000 0.00001856 0.00000000 0.00000002 0.54E-05 4.19
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.59E-08)
Final energy: -230.64820881
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 1 1 s 0.57796 3 1 s 0.81736
2.1 2.00000 0.00000 1 1 s 0.81642 3 1 s -0.57730
3.1 2.00000 0.00000 1 2 s 0.51932 3 2 s 0.73443
4.1 2.00000 0.00000 1 2 s 0.59879 3 2 s -0.42341 3 1 px 0.35682 3 1 py 0.43719
7 1 s -0.27873 11 1 s 0.39419
5.1 2.00000 0.00000 1 1 py -0.42064 3 1 px 0.51518 3 1 py -0.29744 7 1 s -0.56506
11 1 s -0.39956
6.1 2.00000 0.00000 1 4 s -0.28902 1 1 py -0.49395 3 1 py 0.76646 7 1 s 0.41430
11 1 s -0.58591
1.2 2.00000 0.00000 3 1 s 1.00110
2.2 2.00000 0.00000 3 2 s 0.90871 7 1 s 0.32527 7 3 s -0.26828
3.2 2.00000 0.00000 1 1 px -0.60122 3 1 px 0.42513 3 1 py 0.73634
4.2 2.00000 0.00000 3 4 s -0.25406 3 1 px 0.61723 3 1 py -0.50733 7 1 s -0.72276
7 3 s 0.25742
1.3 2.00000 0.00000 1 1 s 0.81739 3 1 s 0.57798
2.3 2.00000 0.00000 1 1 s -0.57803 3 1 s 0.81746
3.3 2.00000 0.00000 1 2 s 0.74196 3 2 s 0.52464 11 1 s -0.26558
4.3 2.00000 0.00000 1 2 s -0.35017 1 4 s -0.33736 1 5 s -0.35997 1 1 py -0.28332
3 2 s 0.49521 3 4 s 0.47710 3 5 s 0.50908 3 1 px -0.34699
7 1 s 0.69191 7 3 s -0.33235 11 1 s 0.48925
5.3 2.00000 0.00000 1 1 py 0.64356 3 1 px -0.50733 7 1 s 0.41728 11 1 s -0.59013
1.4 2.00000 0.00000 3 1 s 0.99991
2.4 2.00000 0.00000 1 1 px 0.45481 3 2 s -0.73336 3 1 py -0.35682 7 1 s -0.48278
3.4 2.00000 0.00000 1 1 px -0.55798 3 4 s -0.35397 3 1 px 0.72119 7 1 s -0.71759
7 3 s 0.30327
1.5 1.00000 0.00000 1 1 pz 0.45479 3 1 pz 0.64317
2.5 1.00000 0.00000 1 4 pz 0.35256 3 4 pz 0.49859
3.5 1.00000 0.00000 1 1 pz 0.68780 1 4 pz 1.15525 3 1 pz -0.48635 3 4 pz -0.81688
4.5 1.00000 0.00000 1 1 pz -0.76764 1 3 pz 0.50105 1 4 pz 2.79693 3 1 pz 0.54280
3 3 pz -0.35429 3 4 pz -1.97773
1.6 1.00000 0.00000 3 1 pz 0.85817
1.7 1.00000 0.00000 1 1 pz 0.70069 3 1 pz 0.49546
2.7 1.00000 0.00000 1 1 pz -0.78792 1 3 pz -0.31854 3 1 pz 1.11429 3 3 pz 0.45048
1.8 1.00000 0.00000 3 1 pz 0.84238 3 3 pz 0.27150 3 4 pz 1.41488
2.8 1.00000 0.00000 3 1 pz -0.94016 3 3 pz 0.61365 3 4 pz 3.42553
CI Coefficients of symmetry 1
=============================
2000 2 20 00 0.94260710
2000 0 20 20 -0.12462775
2020 2 00 00 -0.12462775
20b0 a b0 a0 0.08133622
20a0 b a0 b0 0.08133622
20a0 b b0 a0 -0.07328403
20b0 a a0 b0 -0.07328403
a0b0 2 ba 00 -0.05661371
b0a0 2 ab 00 -0.05661371
a000 b 2a b0 0.05661371
b000 a 2b a0 0.05661371
Energy: -230.84583386
CI Coefficients of symmetry 2
=============================
2a00 b 20 00 -0.00000001 -0.64312041
2b00 a 20 00 0.00000001 0.64312041
2000 2 b0 a0 -0.45008704 0.12506671
2000 2 a0 b0 0.45008704 -0.12506671
20a0 b 20 00 0.45008704 0.12506670
20b0 a 20 00 -0.45008704 -0.12506670
b0a0 2 a0 b0 -0.09783329 -0.00477227
a0b0 2 b0 a0 -0.09783329 -0.00477227
a000 b 20 20 -0.09783329 0.02416210
b000 a 20 20 0.09783329 -0.02416210
a0a0 2 b0 b0 0.09783329 -0.00704273
b0b0 2 a0 a0 0.09783329 -0.00704273
b020 a 20 00 -0.09783329 -0.02643256
a020 b 20 00 0.09783329 0.02643256
20b0 b aa 00 -0.08685641 -0.02186894
20a0 a bb 00 -0.08685641 -0.02186894
20b0 a ba 00 0.08685641 0.01448479
20a0 b ab 00 0.08685641 0.01448479
2000 0 2b a0 -0.08685641 0.01664311
2000 0 2a b0 0.08685641 -0.01664311
2000 2 0b a0 0.08685641 -0.01971062
2000 2 0a b0 -0.08685641 0.01971062
2b20 a 00 00 0.00511725 -0.06925446
2a20 b 00 00 -0.00511725 0.06925446
bab0 a 20 00 -0.00779659 0.06886555
aba0 b 20 00 -0.00779659 0.06886555
ba00 2 a0 b0 0.00779660 0.06886555
ab00 2 b0 a0 0.00779660 0.06886555
2a00 a bb 00 0.00057440 0.05753428
2b00 b aa 00 0.00057440 0.05753428
2a00 b ab 00 0.00057440 -0.05753428
2b00 a ba 00 0.00057440 -0.05753428
Energy: -230.66678702 -230.58413686
CI Coefficients of symmetry 3
=============================
2b00 2 a0 00 0.64312040 0.00000003
2a00 2 b0 00 -0.64312040 -0.00000003
20a0 2 b0 00 -0.12506670 -0.47519100
20b0 2 a0 00 0.12506670 0.47519100
2000 b 20 a0 0.12506674 -0.47519099
2000 a 20 b0 -0.12506674 0.47519099
200a 2 b0 00 -0.01317202 -0.07951415
200b 2 a0 00 0.01317202 0.07951415
2000 a 20 0b -0.01317202 0.07951414
2000 b 20 0a 0.01317202 -0.07951414
2b00 0 a0 20 -0.06925446 -0.01067129
2a00 0 b0 20 0.06925446 0.01067129
ab00 b 20 a0 0.06886555 0.00576018
ba00 a 20 b0 0.06886555 0.00576018
bab0 2 a0 00 -0.06886555 0.00576018
aba0 2 b0 00 -0.06886555 0.00576018
b020 2 a0 00 -0.02416210 -0.06727611
a020 2 b0 00 0.02416210 0.06727611
b0b0 a 20 a0 0.00477227 -0.06727611
a0a0 b 20 b0 0.00477227 -0.06727611
b0a0 a 20 b0 0.00704273 0.06727611
a0b0 b 20 a0 0.00704273 0.06727611
a000 2 b0 20 0.02643256 -0.06727611
b000 2 a0 20 -0.02643256 0.06727611
2b00 0 2a 00 0.05753428 -0.01489905
2a00 0 2b 00 -0.05753428 0.01489905
2b00 2 0a 00 -0.05753428 -0.01489905
2a00 2 0b 00 0.05753428 0.01489905
Energy: -230.58413686 -230.57872767
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -230.845833855280
Nuclear energy 203.87981897
Kinetic energy 231.18849487
One electron energy -715.76927532
Two electron energy 281.04362249
Virial ratio 1.99851783
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -230.666787019407
Nuclear energy 203.87981897
Kinetic energy 231.39745911
One electron energy -714.86372193
Two electron energy 280.31711593
Virial ratio 1.99684235
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 2.2
=====================
!MCSCF STATE 2.2 Energy -230.584136862005
Nuclear energy 203.87981897
Kinetic energy 230.31460332
One electron energy -709.91776298
Two electron energy 275.45380715
Virial ratio 2.00117028
!MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 1.3
=====================
!MCSCF STATE 1.3 Energy -230.584136861189
Nuclear energy 203.87981897
Kinetic energy 230.31460332
One electron energy -709.91776297
Two electron energy 275.45380713
Virial ratio 2.00117028
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 2.3
=====================
!MCSCF STATE 2.3 Energy -230.578727670992
Nuclear energy 203.87981897
Kinetic energy 230.85565184
One electron energy -713.28504586
Two electron energy 278.82649922
Virial ratio 1.99880044
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
State-averaged charge density matrix saved on record 2141.2 (density set 1)
No non-zero expectation values
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMX|2.2> -0.812324371124 au = -2.064587375160 Debye
!MCSCF trans <1.1|DMY|1.3> 0.812324365286 au = 2.064587360325 Debye
!MCSCF trans <1.1|DMY|2.3> 0.000000026421 au = 0.000000067152 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -11.28068 1 1 s 0.57796 3 1 s 0.81736
2.1 2.00000 -11.27888 1 1 s 0.81642 3 1 s -0.57730
3.1 2.00000 -1.19712 1 2 s 0.51932 3 2 s 0.73443
4.1 2.00000 -0.86739 1 2 s 0.59879 3 2 s -0.42341 3 1 px 0.35682 3 1 py 0.43719
7 1 s -0.27873 11 1 s 0.39419
5.1 2.00000 -0.75265 1 1 py -0.42064 3 1 px 0.51518 3 1 py -0.29744 7 1 s -0.56506
11 1 s -0.39956
6.1 2.00000 -0.53692 1 4 s -0.28902 1 1 py -0.49395 3 1 py 0.76646 7 1 s 0.41430
11 1 s -0.58591
1.2 2.00000 -11.28011 3 1 s 1.00110
2.2 2.00000 -1.05851 3 2 s 0.90871 7 1 s 0.32527 7 3 s -0.26828
3.2 2.00000 -0.66616 1 1 px -0.60122 3 1 px 0.42513 3 1 py 0.73634
4.2 2.00000 -0.63092 3 4 s -0.25406 3 1 px 0.61723 3 1 py -0.50733 7 1 s -0.72276
7 3 s 0.25742
1.3 2.00000 -11.28011 1 1 s 0.81739 3 1 s 0.57798
2.3 2.00000 -11.27827 1 1 s -0.57803 3 1 s 0.81746
3.3 2.00000 -1.05851 1 2 s 0.74196 3 2 s 0.52464 11 1 s -0.26558
4.3 2.00000 -0.68208 1 2 s -0.35017 1 4 s -0.33736 1 5 s -0.35997 1 1 py -0.28332
3 2 s 0.49521 3 4 s 0.47710 3 5 s 0.50908 3 1 px -0.34699
7 1 s 0.69191 7 3 s -0.33235 11 1 s 0.48925
5.3 2.00000 -0.63092 1 1 py 0.64356 3 1 px -0.50733 7 1 s 0.41728 11 1 s -0.59013
1.4 2.00000 -11.27888 3 1 s 0.99991
2.4 2.00000 -0.86739 1 1 px 0.45481 3 2 s -0.73336 3 1 py -0.35682 7 1 s -0.48278
3.4 2.00000 -0.53692 1 1 px -0.55798 3 4 s -0.35397 3 1 px 0.72119 7 1 s -0.71759
7 3 s 0.30327
1.5 1.93830 -0.51817 1 1 pz 0.45726 3 1 pz 0.64667
2.5 0.46610 0.06618 1 4 pz 0.35269 3 4 pz 0.49878
3.5 0.19165 0.06758 1 1 pz 0.59655 1 3 pz 0.27693 1 4 pz 1.46422 3 1 pz -0.42183
3 4 pz -1.03536
4.5 0.01666 0.31516 1 1 pz -0.84051 1 3 pz 0.47275 1 4 pz 2.64830 3 1 pz 0.59433
3 3 pz -0.33429 3 4 pz -1.87263
1.6 1.57329 -0.32436 3 1 pz 0.85817
1.7 1.57329 -0.32436 1 1 pz 0.70069 3 1 pz 0.49546
2.7 0.03240 0.38104 1 1 pz -0.78792 1 3 pz -0.31854 3 1 pz 1.11429 3 3 pz 0.45048
1.8 0.19165 0.06758 3 1 pz 0.73062 3 3 pz 0.33917 3 4 pz 1.79329
2.8 0.01666 0.31516 3 1 pz -1.02941 3 3 pz 0.57900 3 4 pz 3.24349
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
2000 2 20 00 0.94236091
2000 0 20 20 -0.11258182
2020 2 00 00 -0.11258182
20b0 a b0 a0 0.07374472
20a0 b a0 b0 0.07374472
20a0 b b0 a0 -0.06746127
20b0 a a0 b0 -0.06746127
2000 0 20 ab 0.05802783
2000 0 20 ba -0.05802783
20ba 2 00 00 -0.05802783
20ab 2 00 00 0.05802783
b000 a 2b a0 0.05342488
a000 b 2a b0 0.05342488
b0a0 2 ab 00 -0.05342488
a0b0 2 ba 00 -0.05342488
Energy: -230.84583386
CI Coefficients of symmetry 2
=============================
2a00 b 20 00 -0.00000001 -0.64364043
2b00 a 20 00 0.00000001 0.64364043
2000 2 b0 a0 -0.44366404 0.12420263
2000 2 a0 b0 0.44366404 -0.12420263
20a0 b 20 00 0.44366404 0.12420261
20b0 a 20 00 -0.44366404 -0.12420261
a000 b 20 20 -0.09076922 0.02152913
b000 a 20 20 0.09076922 -0.02152913
b0b0 2 a0 a0 0.09076922 -0.00665137
a0a0 2 b0 b0 0.09076922 -0.00665137
b020 a 20 00 -0.09076921 -0.02375940
a020 b 20 00 0.09076921 0.02375940
b0a0 2 a0 b0 -0.09076921 -0.00442109
a0b0 2 b0 a0 -0.09076921 -0.00442109
2000 2 0b a0 0.08391406 -0.01890186
2000 2 0a b0 -0.08391406 0.01890186
2000 0 2b a0 -0.08391406 0.01499512
2000 0 2a b0 0.08391406 -0.01499512
20b0 a ba 00 0.08391406 0.01306870
20a0 b ab 00 0.08391406 0.01306870
20b0 b aa 00 -0.08391406 -0.02082827
20a0 a bb 00 -0.08391406 -0.02082827
200b a 20 00 0.08235889 0.00023928
200a b 20 00 -0.08235889 -0.00023928
2000 2 a0 0b -0.08235889 0.00023928
2000 2 b0 0a 0.08235889 -0.00023928
bab0 a 20 00 -0.00098053 0.06730925
aba0 b 20 00 -0.00098053 0.06730925
ba00 2 a0 b0 0.00098053 0.06730925
ab00 2 b0 a0 0.00098053 0.06730925
2b20 a 00 00 0.00475770 -0.06216577
2a20 b 00 00 -0.00475770 0.06216577
2a00 a bb 00 0.00057585 0.05756848
2b00 b aa 00 0.00057585 0.05756848
2a00 b ab 00 0.00057585 -0.05756848
2b00 a ba 00 0.00057585 -0.05756848
Energy: -230.66678702 -230.58413686
CI Coefficients of symmetry 3
=============================
2b00 2 a0 00 0.64364042 0.00000003
2a00 2 b0 00 -0.64364042 -0.00000003
2000 a 20 b0 -0.12420266 0.48108808
2000 b 20 a0 0.12420266 -0.48108808
20a0 2 b0 00 -0.12420262 -0.48108808
20b0 2 a0 00 0.12420262 0.48108808
ab00 b 20 a0 0.06730925 -0.00101009
ba00 a 20 b0 0.06730925 -0.00101009
bab0 2 a0 00 -0.06730925 -0.00101009
aba0 2 b0 00 -0.06730925 -0.00101009
b020 2 a0 00 -0.02152913 -0.06617484
a020 2 b0 00 0.02152913 0.06617484
a000 2 b0 20 0.02375941 -0.06617484
b000 2 a0 20 -0.02375941 0.06617484
b0a0 a 20 b0 0.00665137 0.06617484
a0b0 b 20 a0 0.00665137 0.06617484
b0b0 a 20 a0 0.00442110 -0.06617483
a0a0 b 20 b0 0.00442110 -0.06617483
2b00 0 a0 20 -0.06216577 -0.00988720
2a00 0 b0 20 0.06216577 0.00988720
2b00 0 2a 00 0.05756848 -0.01490617
2a00 0 2b 00 -0.05756848 0.01490617
2b00 2 0a 00 -0.05756848 -0.01490617
2a00 2 0b 00 0.05756848 0.01490617
Energy: -230.58413686 -230.57872767
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3702.89 500 700 610 900 950 970 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 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 67.70 6.91 60.65 0.01
REAL TIME * 84.13 SEC
DISK USED * 9.84 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: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 426 conf 672 CSFs
N elec internal: 255948 conf 986832 CSFs
N-1 el internal: 172722 conf 1022586 CSFs
N-2 el internal: 44034 conf 347394 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 2.64 sec, npass= 1 Memory used: 5.31 MW
Number of p-space configurations: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -230.84583386
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-05
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1022586
Number of internal configurations: 229180
Number of singly external configurations: 35276468
Number of doubly external configurations: 4143829
Total number of contracted configurations: 39649477
Total number of uncontracted configurations: 3528121180
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.26D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 203.87981897
Core energy: -294.66230302
Zeroth-order valence energy: -19.16778877
Zeroth-order total energy: -109.95027281
First-order energy: -120.89556104
Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.20 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4588078 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 1.07315240 -0.02194572 -230.86777958 -0.02194572 -0.83915286 0.73D-01 0.17D+00 75.88
2 1 1 1.24142750 -0.89157533 -231.73740919 -0.86962961 0.00631861 0.59D-03 0.48D-03 118.85
3 1 1 1.23212097 -0.89078847 -231.73662233 0.00078686 -0.00110839 0.10D-04 0.58D-05 161.78
4 1 1 1.23273041 -0.89099762 -231.73683148 -0.00020915 0.00011348 0.20D-06 0.14D-06 204.55
5 1 1 1.23268048 -0.89098314 -231.73681699 0.00001448 -0.00001715 0.48D-08 0.26D-08 247.26
6 1 1 1.23268732 -0.89098520 -231.73681905 -0.00000206 0.00000217 0.10D-09 0.73D-10 289.88
7 1 1 1.23268649 -0.89098495 -231.73681881 0.00000025 -0.00000033 0.29D-11 0.15D-11 332.50
8 1 1 1.23268661 -0.89098499 -231.73681884 -0.00000004 0.00000004 0.64D-13 0.51D-13 375.27
Energies without level shift correction:
8 1 1 1.23268661 -0.82117900 -231.66701286
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00431021 0.00191942
Space S -0.15866239 0.06616685
Space P -0.65820640 0.16460034
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 16.3%
S 17.6% 11.4%
P 0.1% 49.3% 0.2%
Initialization: 2.6%
Other: 2.6%
Total CPU: 375.3 seconds
=====================================
gnormi= 1.00191942 gnorms= 0.06616685 gnormp= 0.16460034 gnorm= 1.23268661
ecorri= -0.00431021 ecorrs= -0.15866239 ecorrp= -0.65820640 ecorr= -0.89098499
Reference coefficients greater than 0.0500000
=============================================
222222222222200022000 0.9423609
22222222222220/0\/0\0 0.1412061
222222222222202020000 -0.1125819
222222222222200002020 -0.1125818
222222222222/000\2/\0 0.0902377
22222222222220/\20000 0.0820639
2222222222222000020/\ 0.0820636
222222222222/0\02/\00 0.0700370
222222222222200/\/0\0 -0.0660155
22222222222220/0\/00\ -0.0660155
222222222222/0/02\\00 0.0637612
222222222222/000\2/0\ -0.0548325
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 0.00191942 -0.00431021 0.88163177
Singles 0.06616685 -0.15866239 -0.34429962
Pairs 0.16460034 -0.65820640 -1.42831714
Total 1.23268661 -0.82117900 -0.89098499
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -230.84583386
Nuclear energy 203.87981897
Kinetic energy 231.36245407
One electron energy -714.48382695
Two electron energy 278.86718914
Virial quotient -1.00161809
Correlation energy -0.89098499
!RSPT2 STATE 1.1 Energy -231.736818842553
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.1|H|1.1> -231.590376782787
Correlation energy -0.91778808
!RSPT3 STATE 1.1 Energy -231.763621938042
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3702.89 500 700 610 900 950 970 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 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 5710.85 5643.15 6.91 60.65 0.01
REAL TIME * 5746.78 SEC
DISK USED * 9.84 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 2 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 364 conf 608 CSFs
N elec internal: 241986 conf 956670 CSFs
N-1 el internal: 157278 conf 1011870 CSFs
N-2 el internal: 38862 conf 340770 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 13
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -230.58413686
1 -230.66678702
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.36D-05
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1011870
Number of internal configurations: 220850
Number of singly external configurations: 34928862
Number of doubly external configurations: 4143829
Total number of contracted configurations: 39293541
Total number of uncontracted configurations: 3459730256
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.20D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 203.87981897
Core energy: -294.66230302
Zeroth-order valence energy: -22.25850767
Zeroth-order total energy: -113.04099171
First-order energy: -117.54314515
Diagonal Coupling coefficients finished. Storage:87418102 words, CPU-Time: 4.04 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4382386 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 1.07063136 -0.02118941 -230.60532627 -0.02118941 -0.78975085 0.71D-01 0.16D+00 139.58
2 1 2 1.23186964 -0.87194412 -231.45608098 -0.85075471 -0.00125926 0.12D-03 0.16D-03 181.95
3 1 2 1.23566217 -0.87382737 -231.45796423 -0.00188325 -0.00042071 0.16D-05 0.54D-06 224.19
4 1 2 1.23585876 -0.87389111 -231.45802797 -0.00006374 -0.00000928 0.15D-07 0.16D-07 266.32
5 1 2 1.23586430 -0.87389284 -231.45802970 -0.00000172 -0.00000352 0.44D-09 0.31D-09 308.32
6 1 2 1.23586539 -0.87389316 -231.45803002 -0.00000033 -0.00000017 0.18D-10 0.88D-11 350.30
7 1 2 1.23586546 -0.87389318 -231.45803005 -0.00000002 -0.00000004 0.47D-12 0.53D-12 392.30
Energies without level shift correction:
7 1 2 1.23586546 -0.80313354 -231.38727041
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00638724 0.00291820
Space S -0.16346772 0.07172535
Space P -0.63327858 0.16122191
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 32.8%
S 14.2% 9.3%
P 0.1% 39.9% 0.1%
Initialization: 1.6%
Other: 2.1%
Total CPU: 392.3 seconds
=====================================
gnormi= 1.00291820 gnorms= 0.07172535 gnormp= 0.16122191 gnorm= 1.23586546
ecorri= -0.00638724 ecorrs= -0.16346772 ecorrp= -0.63327858 ecorr= -0.87389318
Reference coefficients greater than 0.0500000
=============================================
2222222222222/00\2000 0.9102417
22222222222220002/0\0 0.1756578
22222222222220/0\2000 -0.1756576
2222222222222/00/\\00 -0.0997118
222222222222/\002/0\0 0.0976605
222222222222/\/0\2000 -0.0976605
2222222222222/20\0000 -0.0879143
2222222222222/\00/0\0 0.0650428
222222222222//002\0\0 0.0640122
222222222222//\0\2000 0.0640122
2222222222222/00\/\00 0.0575687
2222222222222//\\0000 0.0572188
2222222222222/00\0020 -0.0521579
222222222222/\0/\2000 0.0505852
222222222222/\002/00\ -0.0505851
RESULTS FOR STATE 2.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00291820 -0.00638724 0.85999317
Singles 0.07172535 -0.16346772 -0.35573991
Pairs 0.16122191 -0.63327855 -1.37814645
Total 1.23586546 -0.80313351 -0.87389318
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -230.58413686
Nuclear energy 203.87981897
Kinetic energy 231.02304756
One electron energy -710.04240688
Two electron energy 274.70455786
Virial quotient -1.00188285
Correlation energy -0.87389318
!RSPT2 STATE 2.2 Energy -231.458030045179
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <2.2|H|2.2> -231.313226167562
Correlation energy -0.90105630
!RSPT3 STATE 2.2 Energy -231.485193164357
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3702.89 500 700 610 900 950 970 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 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 11043.74 5332.89 5643.15 6.91 60.65 0.01
REAL TIME * 11096.14 SEC
DISK USED * 9.84 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 382 conf 620 CSFs
N elec internal: 247758 conf 969882 CSFs
N-1 el internal: 162024 conf 1013778 CSFs
N-2 el internal: 40398 conf 343950 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 14
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -230.58413686
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.76D-05
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1013778
Number of internal configurations: 224190
Number of singly external configurations: 34991747
Number of doubly external configurations: 4143829
Total number of contracted configurations: 39359766
Total number of uncontracted configurations: 3492477049
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.20D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 203.87981897
Core energy: -294.66230302
Zeroth-order valence energy: -22.25852472
Zeroth-order total energy: -113.04100876
First-order energy: -117.54312810
Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.10 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4458698 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 1.07062348 -0.02118704 -230.60532391 -0.02118704 -0.78975786 0.71D-01 0.16D+00 130.34
2 1 1 1.23187997 -0.87196907 -231.45610593 -0.85078202 -0.00126350 0.12D-03 0.16D-03 172.75
3 1 1 1.23566644 -0.87383797 -231.45797483 -0.00186890 -0.00041159 0.16D-05 0.53D-06 214.97
4 1 1 1.23586077 -0.87390094 -231.45803780 -0.00006298 -0.00000936 0.14D-07 0.15D-07 257.06
5 1 1 1.23586667 -0.87390277 -231.45803963 -0.00000183 -0.00000342 0.43D-09 0.30D-09 299.06
6 1 1 1.23586776 -0.87390310 -231.45803996 -0.00000033 -0.00000017 0.16D-10 0.88D-11 341.03
7 1 1 1.23586784 -0.87390312 -231.45803998 -0.00000002 -0.00000004 0.46D-12 0.49D-12 382.97
Energies without level shift correction:
7 1 1 1.23586784 -0.80314277 -231.38727963
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00638720 0.00291810
Space S -0.16346459 0.07171657
Space P -0.63329098 0.16123316
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 31.1%
S 14.6% 9.4%
P 0.1% 40.9% 0.1%
Initialization: 1.6%
Other: 2.2%
Total CPU: 383.0 seconds
=====================================
gnormi= 1.00291810 gnorms= 0.07171657 gnormp= 0.16123316 gnorm= 1.23586784
ecorri= -0.00638720 ecorrs= -0.16346459 ecorrp= -0.63329098 ecorr= -0.87390312
Reference coefficients greater than 0.0500000
=============================================
2222222222222/002\000 0.9102458
22222222222220/02\000 0.1756512
2222222222222000/20\0 0.1756432
222222222222/\00/20\0 0.0976607
222222222222/\/02\000 0.0976606
2222222222222/000\020 -0.0879161
2222222222222/0002\00 0.0814138
2222222222222/0020\00 -0.0814137
2222222222222/000\0/\ 0.0683073
222222222222//00\\/\0 -0.0674878
222222222222//00\20\0 0.0640131
222222222222//\02\000 -0.0640127
2222222222222/200\000 -0.0521581
2222222222222//0\00\0 0.0521514
222222222222/\00/200\ -0.0505847
222222222222/\0/2\000 -0.0505847
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00291810 -0.00638720 0.86000321
Singles 0.07171657 -0.16346459 -0.35573305
Pairs 0.16123316 -0.63329095 -1.37817327
Total 1.23586784 -0.80314274 -0.87390312
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -230.58413686
Nuclear energy 203.87981897
Kinetic energy 231.02311179
One electron energy -710.04250955
Two electron energy 274.70465059
Virial quotient -1.00188262
Correlation energy -0.87390312
!RSPT2 STATE 1.3 Energy -231.458039982106
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.3|H|1.3> -231.313215524986
Correlation energy -0.90104488
!RSPT3 STATE 1.3 Energy -231.485181743390
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3702.89 500 700 610 900 950 970 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 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 16505.39 5461.65 5332.89 5643.15 6.91 60.65 0.01
REAL TIME * 16574.39 SEC
DISK USED * 9.84 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 382 conf 620 CSFs
N elec internal: 247758 conf 969882 CSFs
N-1 el internal: 162024 conf 1013778 CSFs
N-2 el internal: 40398 conf 343950 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 14
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -230.57872767
1 -230.58413686
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.49D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1013778
Number of internal configurations: 224190
Number of singly external configurations: 34991747
Number of doubly external configurations: 4143829
Total number of contracted configurations: 39359766
Total number of uncontracted configurations: 3492477049
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.63D-02 FXMAX= 0.74D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 203.87981897
Core energy: -294.66230302
Zeroth-order valence energy: -20.11529031
Zeroth-order total energy: -110.89777435
First-order energy: -119.68095332
Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.10 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4458698 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 1.08779226 -0.02633768 -230.60506535 -0.02633768 -0.85397007 0.88D-01 0.17D+00 141.65
2 1 2 1.25937611 -0.92877017 -231.50749784 -0.90243250 0.00242304 0.14D-03 0.35D-03 184.23
3 1 2 1.25670758 -0.92905757 -231.50778524 -0.00028740 -0.00084542 0.79D-05 0.14D-05 226.68
4 1 2 1.25683457 -0.92910981 -231.50783748 -0.00005223 0.00003866 0.47D-07 0.17D-06 269.00
5 1 2 1.25683956 -0.92911163 -231.50783930 -0.00000182 -0.00001228 0.89D-08 0.13D-08 311.22
6 1 2 1.25684043 -0.92911189 -231.50783957 -0.00000027 0.00000082 0.80D-10 0.30D-09 353.39
7 1 2 1.25684073 -0.92911198 -231.50783965 -0.00000009 -0.00000029 0.21D-10 0.31D-11 395.58
Energies without level shift correction:
7 1 2 1.25684073 -0.85205976 -231.43078744
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00610071 0.00289538
Space S -0.18625937 0.08546658
Space P -0.65969968 0.16847877
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 33.0%
S 14.2% 9.1%
P 0.1% 39.8% 0.1%
Initialization: 1.6%
Other: 2.1%
Total CPU: 395.6 seconds
=====================================
gnormi= 1.00289538 gnorms= 0.08546658 gnormp= 0.16847877 gnorm= 1.25684073
ecorri= -0.00610071 ecorrs= -0.18625937 ecorrp= -0.65969968 ecorr= -0.92911198
Reference coefficients greater than 0.0500000
=============================================
2222222222222000/20\0 0.6803642
22222222222220/02\000 -0.6803585
222222222222/0/0\20\0 -0.1146182
222222222222/0002\020 -0.0935858
222222222222/0202\000 0.0935849
222222222222/0\0/20\0 -0.0661746
2222222222222000/\/0\ -0.0529070
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00289538 -0.00610071 0.91580721
Singles 0.08546658 -0.18625938 -0.40620582
Pairs 0.16847877 -0.65969971 -1.43871338
Total 1.25684073 -0.85205979 -0.92911198
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -230.57872767
Nuclear energy 203.87981897
Kinetic energy 231.27546366
One electron energy -712.67078316
Two electron energy 277.28312453
Virial quotient -1.00100476
Correlation energy -0.92911198
!RSPT2 STATE 2.3 Energy -231.507839654616
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <2.3|H|2.3> -231.329087402408
Correlation energy -0.94308270
!RSPT3 STATE 2.3 Energy -231.521810373957
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3702.89 500 700 610 900 950 970 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 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 21976.23 5470.83 5461.65 5332.89 5643.15 6.91 60.65 0.01
REAL TIME * 22061.72 SEC
DISK USED * 9.84 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: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 426 conf 672 CSFs
N elec internal: 255948 conf 986832 CSFs
N-1 el internal: 172722 conf 1022586 CSFs
N-2 el internal: 44034 conf 347394 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
Molecular orbitals read from record 2141.2 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 -230.84583386
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-05
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1022586
Number of internal configurations: 229180
Number of singly external configurations: 35276468
Number of doubly external configurations: 4143829
Total number of contracted configurations: 39649477
Total number of uncontracted configurations: 3528121180
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.26D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 203.87981897
Core energy: -294.66230302
Zeroth-order valence energy: -11.77913924
Zeroth-order total energy: -102.56162328
First-order energy: -128.28421057
Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.20 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4588078 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 1.06698502 -0.02009551 -230.86592936 -0.02009551 -0.83303985 0.67D-01 0.17D+00 72.60
2 1 1 1.23577587 -0.88481612 -231.73064997 -0.86472061 0.00575537 0.40D-03 0.44D-03 115.63
3 1 1 1.22668822 -0.88390448 -231.72973833 0.00091164 -0.00099364 0.68D-05 0.42D-05 158.53
4 1 1 1.22723874 -0.88409062 -231.72992447 -0.00018614 0.00009555 0.99D-07 0.97D-07 201.26
5 1 1 1.22719889 -0.88407902 -231.72991287 0.00001160 -0.00001415 0.26D-08 0.15D-08 243.83
6 1 1 1.22720376 -0.88408049 -231.72991434 -0.00000147 0.00000170 0.46D-10 0.46D-10 286.47
7 1 1 1.22720324 -0.88408033 -231.72991419 0.00000016 -0.00000026 0.15D-11 0.90D-12 329.07
8 1 1 1.22720331 -0.88408035 -231.72991421 -0.00000002 0.00000003 0.31D-13 0.30D-13 371.67
Energies without level shift correction:
8 1 1 1.22720331 -0.81591936 -231.66175321
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00422705 0.00183402
Space S -0.15445143 0.06143950
Space P -0.65724088 0.16392980
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 16.5%
S 17.7% 11.5%
P 0.1% 49.8% 0.2%
Initialization: 1.7%
Other: 2.6%
Total CPU: 371.7 seconds
=====================================
gnormi= 1.00183402 gnorms= 0.06143950 gnormp= 0.16392980 gnorm= 1.22720331
ecorri= -0.00422705 ecorrs= -0.15445143 ecorrp= -0.65724088 ecorr= -0.88408035
Reference coefficients greater than 0.0500000
=============================================
222222222222200022000 0.9423609
22222222222220/0\/0\0 0.1412061
222222222222202020000 -0.1125819
222222222222200002020 -0.1125818
222222222222/000\2/\0 0.0902377
22222222222220/\20000 0.0820639
2222222222222000020/\ 0.0820636
222222222222/0\02/\00 0.0700370
222222222222200/\/0\0 -0.0660155
22222222222220/0\/00\ -0.0660155
222222222222/0/02\\00 0.0637612
222222222222/000\2/0\ -0.0548325
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 0.00183402 -0.00422705 0.87492001
Singles 0.06143950 -0.15445143 -0.33470826
Pairs 0.16392980 -0.65724088 -1.42429210
Total 1.22720331 -0.81591935 -0.88408035
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -230.84583386
Nuclear energy 203.87981897
Kinetic energy 231.41251697
One electron energy -714.64862087
Two electron energy 279.03888768
Virial quotient -1.00137156
Correlation energy -0.88408035
!RSPT2 STATE 1.1 Energy -231.729914206337
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.1|H|1.1> -231.593497187404
Correlation energy -0.91753491
!RSPT3 STATE 1.1 Energy -231.763368764799
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3702.89 500 700 610 900 950 970 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 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 27684.23 5707.99 5470.83 5461.65 5332.89 5643.15 6.91 60.65 0.01
REAL TIME * 27788.42 SEC
DISK USED * 9.84 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 2 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 364 conf 608 CSFs
N elec internal: 241986 conf 956670 CSFs
N-1 el internal: 157278 conf 1011870 CSFs
N-2 el internal: 38862 conf 340770 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 13
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -230.58413686
1 -230.66678702
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.36D-05
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1011870
Number of internal configurations: 220850
Number of singly external configurations: 34928862
Number of doubly external configurations: 4143829
Total number of contracted configurations: 39293541
Total number of uncontracted configurations: 3459730256
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.20D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 203.87981897
Core energy: -294.66230302
Zeroth-order valence energy: -15.11291888
Zeroth-order total energy: -105.89540293
First-order energy: -124.68873393
Diagonal Coupling coefficients finished. Storage:87418102 words, CPU-Time: 4.35 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4382386 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 1.06231652 -0.01869496 -230.60283182 -0.01869496 -0.77977265 0.62D-01 0.15D+00 144.18
2 1 2 1.22058872 -0.85838596 -231.44252283 -0.83969101 -0.00117699 0.97D-04 0.15D-03 187.59
3 1 2 1.22429147 -0.86018612 -231.44432298 -0.00180016 -0.00038202 0.12D-05 0.39D-06 230.65
4 1 2 1.22446997 -0.86024361 -231.44438048 -0.00005749 -0.00000824 0.68D-08 0.10D-07 273.83
5 1 2 1.22447422 -0.86024493 -231.44438179 -0.00000132 -0.00000293 0.19D-09 0.88D-10 316.98
6 1 2 1.22447497 -0.86024516 -231.44438202 -0.00000022 -0.00000013 0.27D-11 0.24D-11 360.03
7 1 2 1.22447500 -0.86024516 -231.44438203 -0.00000001 -0.00000003 0.70D-13 0.50D-13 402.98
Energies without level shift correction:
7 1 2 1.22447500 -0.79290266 -231.37703953
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00617241 0.00269769
Space S -0.15645291 0.06331840
Space P -0.63027734 0.15845892
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 32.9%
S 14.3% 9.3%
P 0.1% 39.7% 0.1%
Initialization: 1.6%
Other: 2.1%
Total CPU: 403.0 seconds
=====================================
gnormi= 1.00269769 gnorms= 0.06331840 gnormp= 0.15845892 gnorm= 1.22447500
ecorri= -0.00617241 ecorrs= -0.15645291 ecorrp= -0.63027734 ecorr= -0.86024516
Reference coefficients greater than 0.0500000
=============================================
2222222222222/00\2000 0.9102417
22222222222220002/0\0 0.1756578
22222222222220/0\2000 -0.1756576
2222222222222/00/\\00 -0.0997118
222222222222/\002/0\0 0.0976605
222222222222/\/0\2000 -0.0976605
2222222222222/20\0000 -0.0879143
2222222222222/\00/0\0 0.0650428
222222222222//002\0\0 0.0640122
222222222222//\0\2000 0.0640122
2222222222222/00\/\00 0.0575687
2222222222222//\\0000 0.0572188
2222222222222/00\0020 -0.0521579
222222222222/\0/\2000 0.0505852
222222222222/\002/00\ -0.0505851
RESULTS FOR STATE 2.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00269769 -0.00617241 0.84685184
Singles 0.06331840 -0.15645290 -0.33948141
Pairs 0.15845892 -0.63027732 -1.36761559
Total 1.22447500 -0.79290263 -0.86024516
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -230.58413686
Nuclear energy 203.87981897
Kinetic energy 230.98441630
One electron energy -709.95628470
Two electron energy 274.63208370
Virial quotient -1.00199133
Correlation energy -0.86024516
!RSPT2 STATE 2.2 Energy -231.444382026853
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <2.2|H|2.2> -231.318053897968
Correlation energy -0.89866307
!RSPT3 STATE 2.2 Energy -231.482799931831
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3702.89 500 700 610 900 950 970 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 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 33223.44 5539.20 5707.99 5470.83 5461.65 5332.89 5643.15 6.91 60.65 0.01
REAL TIME * 33344.94 SEC
DISK USED * 9.84 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 382 conf 620 CSFs
N elec internal: 247758 conf 969882 CSFs
N-1 el internal: 162024 conf 1013778 CSFs
N-2 el internal: 40398 conf 343950 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 14
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -230.58413686
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.76D-05
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1013778
Number of internal configurations: 224190
Number of singly external configurations: 34991747
Number of doubly external configurations: 4143829
Total number of contracted configurations: 39359766
Total number of uncontracted configurations: 3492477049
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.20D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 203.87981897
Core energy: -294.66230302
Zeroth-order valence energy: -15.11293311
Zeroth-order total energy: -105.89541715
First-order energy: -124.68871971
Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.58 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4458698 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 1.06231639 -0.01869492 -230.60283178 -0.01869492 -0.77977512 0.62D-01 0.15D+00 136.77
2 1 1 1.22058843 -0.85838946 -231.44252632 -0.83969454 -0.00117391 0.94D-04 0.14D-03 180.50
3 1 1 1.22428426 -0.86017716 -231.44431402 -0.00178771 -0.00037466 0.12D-05 0.39D-06 223.99
4 1 1 1.22446076 -0.86023399 -231.44437085 -0.00005683 -0.00000823 0.66D-08 0.99D-08 267.34
5 1 1 1.22446530 -0.86023540 -231.44437226 -0.00000141 -0.00000285 0.18D-09 0.86D-10 310.75
6 1 1 1.22446606 -0.86023562 -231.44437248 -0.00000022 -0.00000013 0.26D-11 0.24D-11 354.04
7 1 1 1.22446610 -0.86023563 -231.44437249 -0.00000001 -0.00000003 0.67D-13 0.49D-13 397.29
Energies without level shift correction:
7 1 1 1.22446610 -0.79289580 -231.37703266
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00617216 0.00269736
Space S -0.15644607 0.06330898
Space P -0.63027757 0.15845976
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 31.4%
S 14.6% 9.4%
P 0.1% 40.5% 0.1%
Initialization: 1.7%
Other: 2.1%
Total CPU: 397.3 seconds
=====================================
gnormi= 1.00269736 gnorms= 0.06330898 gnormp= 0.15845976 gnorm= 1.22446610
ecorri= -0.00617216 ecorrs= -0.15644607 ecorrp= -0.63027757 ecorr= -0.86023563
Reference coefficients greater than 0.0500000
=============================================
2222222222222/002\000 0.9102458
22222222222220/02\000 0.1756512
2222222222222000/20\0 0.1756432
222222222222/\00/20\0 0.0976607
222222222222/\/02\000 0.0976606
2222222222222/000\020 -0.0879161
2222222222222/0002\00 0.0814138
2222222222222/0020\00 -0.0814137
2222222222222/000\0/\ 0.0683073
222222222222//00\\/\0 -0.0674878
222222222222//00\20\0 0.0640131
222222222222//\02\000 -0.0640127
2222222222222/200\000 -0.0521581
2222222222222//0\00\0 0.0521514
222222222222/\00/200\ -0.0505847
222222222222/\0/2\000 -0.0505847
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00269736 -0.00617216 0.84684289
Singles 0.06330898 -0.15644607 -0.33946575
Pairs 0.15845976 -0.63027755 -1.36761277
Total 1.22446610 -0.79289577 -0.86023563
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -230.58413686
Nuclear energy 203.87981897
Kinetic energy 230.98443891
One electron energy -709.95631966
Two electron energy 274.63212820
Virial quotient -1.00199119
Correlation energy -0.86023563
!RSPT2 STATE 1.3 Energy -231.444372490945
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.3|H|1.3> -231.318059490721
Correlation energy -0.89866338
!RSPT3 STATE 1.3 Energy -231.482800243005
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3702.89 500 700 610 900 950 970 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 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 38792.78 5569.34 5539.20 5707.99 5470.83 5461.65 5332.89 5643.15 6.91 60.65 0.01
REAL TIME * 38931.64 SEC
DISK USED * 9.84 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 382 conf 620 CSFs
N elec internal: 247758 conf 969882 CSFs
N-1 el internal: 162024 conf 1013778 CSFs
N-2 el internal: 40398 conf 343950 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 14
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -230.57872767
1 -230.58413686
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.49D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1013778
Number of internal configurations: 224190
Number of singly external configurations: 34991747
Number of doubly external configurations: 4143829
Total number of contracted configurations: 39359766
Total number of uncontracted configurations: 3492477049
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.63D-02 FXMAX= 0.74D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 203.87981897
Core energy: -294.66230302
Zeroth-order valence energy: -13.02834665
Zeroth-order total energy: -103.81083070
First-order energy: -126.76789698
Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.09 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4458698 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 1.07380257 -0.02214077 -230.60086844 -0.02214077 -0.83690954 0.74D-01 0.17D+00 141.28
2 1 2 1.24185173 -0.90671821 -231.48544588 -0.88457744 0.00218373 0.11D-03 0.27D-03 183.68
3 1 2 1.23920224 -0.90685399 -231.48558166 -0.00013577 -0.00070849 0.42D-05 0.90D-06 226.02
4 1 2 1.23931601 -0.90689781 -231.48562548 -0.00004382 0.00003005 0.19D-07 0.59D-07 268.26
5 1 2 1.23931556 -0.90689783 -231.48562550 -0.00000002 -0.00000812 0.17D-08 0.33D-09 310.33
Energies without level shift correction:
5 1 2 1.23931556 -0.83510316 -231.41383083
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00571607 0.00249943
Space S -0.17440936 0.07195793
Space P -0.65497773 0.16485820
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 41.9%
S 12.5% 7.7%
P 0.1% 33.7% 0.1%
Initialization: 2.0%
Other: 1.9%
Total CPU: 310.3 seconds
=====================================
gnormi= 1.00249943 gnorms= 0.07195793 gnormp= 0.16485820 gnorm= 1.23931556
ecorri= -0.00571607 ecorrs= -0.17440936 ecorrp= -0.65497773 ecorr= -0.90689783
Reference coefficients greater than 0.0500000
=============================================
2222222222222000/20\0 0.6803642
22222222222220/02\000 -0.6803585
222222222222/0/0\20\0 -0.1146182
222222222222/0002\020 -0.0935858
222222222222/0202\000 0.0935849
222222222222/0\0/20\0 -0.0661746
2222222222222000/\/0\ -0.0529070
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00249943 -0.00571606 0.89448351
Singles 0.07195793 -0.17440955 -0.37880722
Pairs 0.16485820 -0.65497814 -1.42257411
Total 1.23931556 -0.83510375 -0.90689783
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -230.57872767
Nuclear energy 203.87981897
Kinetic energy 231.28235987
One electron energy -712.72124293
Two electron energy 277.35579845
Virial quotient -1.00087886
Correlation energy -0.90689783
!RSPT2 STATE 2.3 Energy -231.485625497561
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <2.3|H|2.3> -231.336688530034
Correlation energy -0.93935365
!RSPT3 STATE 2.3 Energy -231.518081323932
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3702.89 500 700 610 900 950 970 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 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 44176.22 5383.44 5569.34 5539.20 5707.99 5470.83 5461.65 5332.89 5643.15 6.91 60.65
REAL TIME * 44328.29 SEC
DISK USED * 9.84 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -231.518081323932
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-231.51808132 -231.48280024 -231.48279993 -231.76336876 -231.52181037 -231.48518174 -231.48519316 -231.76362194
**********************************************************************************************************************************
Molpro calculation terminated
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