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CASPT3/Data/archive/pyrazine_cas8pt3_avtz_S0min_sa2_Au.out

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data Martial
2022-03-16 12:56:46 +01:00
Working directory : /state/partition2/1195973/molpro.YxWQvl0Qol/
Global scratch directory : /state/partition2/1195973/molpro.YxWQvl0Qol/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition2/1195973/molpro.YxWQvl0Qol/
id : irsamc
Nodes nprocs
compute-14-3.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
***,pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1Au calculation
memory,2000,m
file,2,pyrazine_sa2cas8_avtz_au.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
10
CC3/aug-cc-pVTZ S0 optimised geometry
N -0.00000000 0.00000000 -2.66620111
N 0.00000000 0.00000000 2.66620111
C -0.00000000 2.13188686 -1.31510863
C -0.00000000 -2.13188686 -1.31510863
C 0.00000000 2.13188686 1.31510863
C 0.00000000 -2.13188686 1.31510863
H -0.00000000 3.88751412 -2.35234226
H -0.00000000 -3.88751412 -2.35234226
H 0.00000000 3.88751412 2.35234226
H -0.00000000 -3.88751412 2.35234226}
BASIS=AVTZ
INT
{MULTI
occ,6,2,4,1,5,2,3,1
closed,5,0,4,0,4,0,3,0
wf,42,1,0
wf,42,8,0
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,8,0}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,8,0}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.09 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1Au calculation
64 bit serial version DATE: 21-Jan-22 TIME: 17:48:27
**********************************************************************************************************************************
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 pyrazine_sa2cas8_avtz_au.wfu assigned. Implementation=df Size= 19.77 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) = 0.00000000
_DMY(2) = 0.00000000
_DMZ(2) = 0.00000000
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = 0.00000000
_HOMO = 1.40000000
_EHOMO = -0.35778326
_LUMO = 2.20000000
_ELUMO = 0.09274428
_ENERGY(1:2) = -262.84916146 -262.63221386
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 209.08204438
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 13-Nov-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/PYRAZINE/molpro.xml
_PGROUP = D2h
_TIME = 14:26:26
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:2) = -0.00000000 -0.00000000
_DMY_CC(1:2) = -0.00000000 -0.00000000
_DMZ_CC(1:2) = -0.00000000 -0.00000000
_DMX_NUC(1:2) = 0.00000000 0.00000000
_DMY_NUC(1:2) = 0.00000000 0.00000000
_DMZ_NUC(1:2) = 0.00000000 0.00000000
_TRDMX = -0.00000000
_TRDMY = -0.00000000
_TRDMZ = -0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 19.77 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.12 0.02
REAL TIME * 0.18 SEC
DISK USED * 31.26 MB
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
ZUNIT=BOHR
SETTING BASIS = AVTZ
Using spherical harmonics
Library entry N S aug-cc-pVTZ selected for orbital group 1
Library entry N P aug-cc-pVTZ selected for orbital group 1
Library entry N D aug-cc-pVTZ selected for orbital group 1
Library entry N F aug-cc-pVTZ selected for orbital group 1
Library entry C S aug-cc-pVTZ selected for orbital group 2
Library entry C P aug-cc-pVTZ selected for orbital group 2
Library entry C D aug-cc-pVTZ selected for orbital group 2
Library entry C 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 D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N 7.00 0.000000000 0.000000000 -2.666201110
2 N 7.00 0.000000000 0.000000000 2.666201110
3 C 6.00 0.000000000 2.131886860 -1.315108630
4 C 6.00 0.000000000 -2.131886860 -1.315108630
5 C 6.00 0.000000000 2.131886860 1.315108630
6 C 6.00 0.000000000 -2.131886860 1.315108630
7 H 1.00 0.000000000 3.887514120 -2.352342260
8 H 1.00 0.000000000 -3.887514120 -2.352342260
9 H 1.00 0.000000000 3.887514120 2.352342260
10 H 1.00 0.000000000 -3.887514120 2.352342260
Bond lengths in Bohr (Angstrom)
1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260
( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034)
3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239
( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957)
Bond angles
1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219
2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219
3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970
5-3-7 120.57481266 6-4-8 120.57481266
NUCLEAR CHARGE: 42
NUMBER OF PRIMITIVE AOS: 510
NUMBER OF SYMMETRY AOS: 448
NUMBER OF CONTRACTIONS: 368 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au )
NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au )
NUCLEAR REPULSION ENERGY 209.08204438
Eigenvalues of metric
1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02
2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01
3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02
4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01
5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03
6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01
7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03
8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
2132.017 MB (compressed) written to integral file ( 64.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 13.20 SEC, REAL TIME: 15.96 SEC
SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.54 SEC, REAL TIME: 5.73 SEC
FILE SIZES: FILE 1: 2165.3 MBYTE, FILE 4: 3552.6 MBYTE, TOTAL: 5717.9 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1556.10 500 700 610 900 950 970 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 19.77 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 44.91 44.79 0.02
REAL TIME * 165.56 SEC
DISK USED * 5.34 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: 16 ( 5 0 4 0 4 0 3 0 )
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
State symmetry 1
Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 176 (396 determinants, 3136 intermediate states)
State symmetry 2
Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=8
Number of states: 1
Number of CSFs: 136 (388 determinants, 3136 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: 0.50000
Weight factors for state symmetry 2: 0.50000
Number of orbital rotations: 1219 ( 9 closed/active, 909 closed/virtual, 0 active/active, 301 active/virtual )
Total number of variables: 2003
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 7 6 0 -262.74068766 -262.74068766 0.00000000 0.00000004 0.00000000 0.00000000 0.39E-07 4.29
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.13E-10)
Final energy: -262.74068766
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 1 1 s 0.99882
2.1 2.00000 0.00000 3 1 s 1.00056
3.1 2.00000 0.00000 1 2 s 0.65993 3 2 s 0.59929
4.1 2.00000 0.00000 1 2 s -0.50562 3 2 s 0.59529 3 1 py 0.34021 3 1 pz 0.48513
7 1 s 0.32309
5.1 2.00000 0.00000 1 1 pz 0.25885 3 1 py -0.45679 3 1 pz 0.55052 7 1 s -0.63762
7 3 s 0.28815
6.1 1.00000 0.00000 1 2 s -0.30042 1 1 pz 0.77718 3 1 pz -0.55902 7 1 s 0.32622
1.2 1.00000 0.00000 1 1 px 0.53354 3 1 px 0.61398
2.2 1.00000 0.00000 1 1 px 0.90431 3 1 px -0.67543
1.3 2.00000 0.00000 3 1 s 1.00102
2.3 2.00000 0.00000 1 1 py 0.29381 3 2 s 0.90492 7 1 s 0.32578
3.3 2.00000 0.00000 1 1 py -0.61315 3 1 py 0.43806 3 1 pz 0.67858
4.3 2.00000 0.00000 3 4 s 0.31377 3 1 py 0.58117 3 1 pz -0.57096 7 1 s 0.72695
7 3 s -0.41217
1.4 1.00000 0.00000 3 1 px 0.87100
1.5 2.00000 0.00000 1 1 s 0.99938
2.5 2.00000 0.00000 3 1 s 1.00058
3.5 2.00000 0.00000 1 2 s 0.78186 3 2 s 0.46025 7 3 s -0.28089
4.5 2.00000 0.00000 3 2 s 0.44594 3 4 s 0.33596 3 1 py 0.52826 7 1 s 0.81562
7 3 s -0.32194
5.5 1.00000 0.00000 1 2 s -0.39572 1 5 s -0.58321 1 1 pz 0.81410 3 2 s 0.33312
3 5 s 0.68472
1.6 1.00000 0.00000 1 1 px 0.74082 3 1 px 0.46244
2.6 1.00000 0.00000 1 1 px -0.77319 3 1 px 1.07066
1.7 2.00000 0.00000 3 1 s 1.00030
2.7 2.00000 0.00000 1 1 py 0.51450 1 3 py -0.29689 3 2 s 0.71245 3 5 s 0.27837
3 1 pz -0.35338 7 1 s 0.41605 7 3 s -0.54213
3.7 2.00000 0.00000 1 1 py -0.50991 3 5 s 0.29582 3 1 py 0.68594 7 1 s 0.75521
7 3 s -0.27051
1.8 1.00000 0.00000 3 1 px 1.00680
CI Coefficients of symmetry 1
=============================
2 20 2 2 20 0 0.93278110
2 22 2 2 00 0 -0.16004791
2 20 0 2 20 2 -0.14874498
2 2b a 2 b0 a 0.09450309
2 2a b 2 a0 b 0.09450309
2 2a b 2 b0 a -0.07941642
2 2b a 2 a0 b -0.07941642
2 ab 2 2 ba 0 -0.06871505
2 ba 2 2 ab 0 -0.06871505
2 b0 a 2 2b a 0.06121132
2 a0 b 2 2a b 0.06121132
2 bb 2 2 aa 0 0.05304559
2 aa 2 2 bb 0 0.05304559
Energy: -262.84916146
CI Coefficients of symmetry 8
=============================
a 20 2 2 20 b -0.63637471
b 20 2 2 20 a 0.63637471
2 2a 2 a b0 b 0.11186344
2 2b 2 b a0 a 0.11186344
2 2b 2 a a0 b -0.10829713
2 2a 2 b b0 a -0.10829713
a 2a b 2 2b 0 -0.09208974
b 2b a 2 2a 0 -0.09208974
2 20 a b 20 2 0.08472004
2 20 b a 20 2 -0.08472004
2 22 b a 20 0 0.07021248
2 22 a b 20 0 -0.07021248
b aa 2 2 20 b -0.06567978
a bb 2 2 20 a -0.06567978
a 20 2 2 bb a 0.06303141
b 20 2 2 aa b 0.06303141
b ab 2 2 20 a 0.06227935
a ba 2 2 20 b 0.06227935
a 22 2 2 00 b 0.06123331
b 22 2 2 00 a -0.06123331
a 22 0 2 20 b 0.05954743
b 22 0 2 20 a -0.05954743
a 20 2 2 ba b -0.05541175
b 20 2 2 ab a -0.05541175
b 2a a 2 2b 0 0.05382074
a 2b b 2 2a 0 0.05382074
Energy: -262.63221386
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -262.849161456580
Nuclear energy 209.08204438
Kinetic energy 262.69191071
One electron energy -769.37713436
Two electron energy 297.44592853
Virial ratio 2.00059861
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 1.8
=====================
!MCSCF STATE 1.8 Energy -262.632213864865
Nuclear energy 209.08204438
Kinetic energy 262.50246329
One electron energy -768.90648956
Two electron energy 297.19223132
Virial ratio 2.00049428
!MCSCF STATE 1.8 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
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.61015 1 1 s 0.99882
2.1 2.00000 -11.26494 3 1 s 1.00056
3.1 2.00000 -1.30751 1 2 s 0.65993 3 2 s 0.59929
4.1 2.00000 -0.89466 1 2 s -0.50562 3 2 s 0.59529 3 1 py 0.34021 3 1 pz 0.48513
7 1 s 0.32309
5.1 2.00000 -0.71528 1 1 pz 0.25885 3 1 py -0.45679 3 1 pz 0.55052 7 1 s -0.63762
7 3 s 0.28815
6.1 1.54266 -0.35585 1 2 s -0.30042 1 1 pz 0.77718 3 1 pz -0.55902 7 1 s 0.32622
1.2 1.95067 -0.57026 1 1 px 0.53585 3 1 px 0.61226
2.2 0.15428 0.09235 1 1 px 0.90294 3 1 px -0.67700
1.3 2.00000 -11.26499 3 1 s 1.00102
2.3 2.00000 -1.04645 1 1 py 0.29381 3 2 s 0.90492 7 1 s 0.32578
3.3 2.00000 -0.69975 1 1 py -0.61315 3 1 py 0.43806 3 1 pz 0.67858
4.3 2.00000 -0.59978 3 4 s 0.31377 3 1 py 0.58117 3 1 pz -0.57096 7 1 s 0.72695
7 3 s -0.41217
1.4 1.90397 -0.34950 3 1 px 0.87100
1.5 2.00000 -15.61017 1 1 s 0.99938
2.5 2.00000 -11.26380 3 1 s 1.00058
3.5 2.00000 -1.22112 1 2 s 0.78186 3 2 s 0.46025 7 3 s -0.28089
4.5 2.00000 -0.66931 3 2 s 0.44594 3 4 s 0.33596 3 1 py 0.52826 7 1 s 0.81562
7 3 s -0.32194
5.5 1.95319 -0.48139 1 2 s -0.39572 1 5 s -0.58321 1 1 pz 0.81410 3 2 s 0.33312
3 5 s 0.68472
1.6 1.89167 -0.43938 1 1 px 0.73634 3 1 px 0.46862
2.6 0.06213 0.35825 1 1 px -0.77746 3 1 px 1.06797
1.7 2.00000 -11.26381 3 1 s 1.00030
2.7 2.00000 -0.88756 1 1 py 0.51450 1 3 py -0.29689 3 2 s 0.71245 3 5 s 0.27837
3 1 pz -0.35338 7 1 s 0.41605 7 3 s -0.54213
3.7 2.00000 -0.54683 1 1 py -0.50991 3 5 s 0.29582 3 1 py 0.68594 7 1 s 0.75521
7 3 s -0.27051
1.8 0.54143 0.05967 3 1 px 1.00680
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
=============================
2 20 2 2 20 0 0.93288466
2 22 2 2 00 0 -0.16004791
2 20 0 2 20 2 -0.14888824
2 2a b 2 a0 b 0.09444717
2 2b a 2 b0 a 0.09444717
2 2a b 2 b0 a -0.07942999
2 2b a 2 a0 b -0.07942999
2 ab 2 2 ba 0 -0.06888257
2 ba 2 2 ab 0 -0.06888257
2 a0 b 2 2a b 0.06124618
2 b0 a 2 2b a 0.06124618
2 bb 2 2 aa 0 0.05304559
2 aa 2 2 bb 0 0.05304559
Energy: -262.84916146
CI Coefficients of symmetry 8
=============================
a 20 2 2 20 b -0.63622362
b 20 2 2 20 a 0.63622362
2 2a 2 a b0 b 0.11192337
2 2b 2 b a0 a 0.11192337
2 2b 2 a a0 b -0.10835655
2 2a 2 b b0 a -0.10835655
b 2b a 2 2a 0 -0.09196542
a 2a b 2 2b 0 -0.09196542
2 20 b a 20 2 -0.08484730
2 20 a b 20 2 0.08484730
2 22 b a 20 0 0.07036911
2 22 a b 20 0 -0.07036911
a bb 2 2 20 a -0.06566351
b aa 2 2 20 b -0.06566351
b 20 2 2 aa b 0.06305214
a 20 2 2 bb a 0.06305214
a 22 2 2 00 b 0.06123331
b 22 2 2 00 a -0.06123331
a ba 2 2 20 b 0.06078279
b ab 2 2 20 a 0.06078279
a 22 0 2 20 b 0.05958005
b 22 0 2 20 a -0.05958005
b 20 2 2 ab a -0.05915106
a 20 2 2 ba b -0.05915106
b 2a a 2 2b 0 0.05379259
a 2b b 2 2a 0 0.05379259
Energy: -262.63221386
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 52.39 7.48 44.79 0.02
REAL TIME * 176.26 SEC
DISK USED * 5.34 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: 6
Maximum number of spin couplings: 42
Reference space: 128 conf 176 CSFs
N elec internal: 20454 conf 46746 CSFs
N-1 el internal: 30196 conf 117332 CSFs
N-2 el internal: 14571 conf 82886 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: 10
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 1.98 sec, npass= 1 Memory used: 3.17 MW
Number of p-space configurations: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.84916146
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.21D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 117332
Number of internal configurations: 6126
Number of singly external configurations: 4625344
Number of doubly external configurations: 2426130
Total number of contracted configurations: 7057600
Total number of uncontracted configurations: 639155236
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.36D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97404137
Zeroth-order valence energy: -21.52554997
Zeroth-order total energy: -134.41754696
First-order energy: -128.43161449
Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.21 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06737611 -0.02021283 -262.86937429 -0.02021283 -0.87581544 0.67D-01 0.17D+00 4.24
2 1 1 1.23629616 -0.94577828 -263.79493974 -0.92556545 0.00170992 0.17D-03 0.18D-03 7.44
3 1 1 1.23549479 -0.94640479 -263.79556625 -0.00062651 -0.00064304 0.23D-05 0.42D-06 10.64
4 1 1 1.23560013 -0.94644173 -263.79560318 -0.00003693 0.00001647 0.13D-07 0.10D-07 13.84
5 1 1 1.23559813 -0.94644118 -263.79560263 0.00000055 -0.00000419 0.25D-09 0.48D-10 17.02
6 1 1 1.23559871 -0.94644135 -263.79560280 -0.00000017 0.00000017 0.25D-11 0.13D-11 20.22
Energies without level shift correction:
6 1 1 1.23559871 -0.87576173 -263.72492319
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00426583 0.00190961
Space S -0.16567314 0.06591040
Space P -0.70582276 0.16777870
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.4%
S 15.0% 10.3%
P 0.3% 50.8% 1.4%
Initialization: 14.7%
Other: 3.0%
Total CPU: 20.2 seconds
=====================================
gnormi= 1.00190961 gnorms= 0.06591040 gnormp= 0.16777870 gnorm= 1.23559871
ecorri= -0.00426583 ecorrs= -0.16567314 ecorrp= -0.70582276 ecorr= -0.94644135
Reference coefficients greater than 0.0500000
=============================================
222220222222220220 0.9328846
22222/222\222/022\ 0.1738772
222222222222200220 -0.1600474
222220222022220222 -0.1488890
2222/0222\2222/22\ 0.1023737
2222//2222222\\220 0.0918781
2222/\2222222/\220 0.0847195
2222/\222222220220 -0.0690614
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 0.00190961 -0.00426583 0.93722107
Singles 0.06591040 -0.16567312 -0.35808803
Pairs 0.16777870 -0.70582274 -1.52557439
Total 1.23559871 -0.87576169 -0.94644135
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.84916146
Nuclear energy 209.08204438
Kinetic energy 263.17755042
One electron energy -768.87936440
Two electron energy 296.00171722
Virial quotient -1.00234842
Correlation energy -0.94644135
!RSPT2 STATE 1.1 Energy -263.795602804265
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> -263.629508782907
Correlation energy -0.96419611
!RSPT3 STATE 1.1 Energy -263.813357566029
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 228.76 176.37 7.48 44.79 0.02
REAL TIME * 355.35 SEC
DISK USED * 5.34 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: 8 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 80 conf 136 CSFs
N elec internal: 20234 conf 46526 CSFs
N-1 el internal: 25052 conf 112688 CSFs
N-2 el internal: 9874 conf 81485 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: 10
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
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: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.63221386
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.34D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 112688
Number of internal configurations: 5666
Number of singly external configurations: 4434739
Number of doubly external configurations: 2426130
Total number of contracted configurations: 6866535
Total number of uncontracted configurations: 628909462
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97404137
Zeroth-order valence energy: -20.99503805
Zeroth-order total energy: -133.88703504
First-order energy: -128.74517883
Diagonal Coupling coefficients finished. Storage: 6773008 words, CPU-Time: 0.19 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 646465 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 1.09763664 -0.02929099 -262.66150486 -0.02929099 -0.91725540 0.98D-01 0.17D+00 1.66
2 1 1 1.27440964 -1.00584974 -263.63806360 -0.97655874 0.00160668 0.34D-03 0.17D-03 4.73
3 1 1 1.27444369 -1.00690858 -263.63912245 -0.00105885 -0.00074231 0.42D-05 0.48D-06 7.81
4 1 1 1.27455364 -1.00694817 -263.63916203 -0.00003959 0.00001167 0.50D-07 0.13D-07 10.91
5 1 1 1.27455678 -1.00694917 -263.63916303 -0.00000100 -0.00000532 0.19D-08 0.13D-09 13.99
6 1 1 1.27455738 -1.00694935 -263.63916322 -0.00000019 0.00000014 0.46D-10 0.45D-11 17.05
Energies without level shift correction:
6 1 1 1.27455738 -0.92458214 -263.55679600
Energy contributions for state 1.8:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01004900 0.00781955
Space S -0.21154670 0.09628301
Space P -0.70298644 0.17045482
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.1%
S 17.0% 12.3%
P 0.3% 57.8% 1.5%
Initialization: 2.5%
Other: 3.5%
Total CPU: 17.1 seconds
=====================================
gnormi= 1.00781955 gnorms= 0.09628301 gnormp= 0.17045482 gnorm= 1.27455738
ecorri= -0.01004900 ecorrs= -0.21154670 ecorrp= -0.70298644 ecorr= -1.00694935
Reference coefficients greater than 0.0500000
=============================================
222/2022222222022\ 0.8997561
22222/222222/\022\ -0.1938569
222/2/222\2222\220 0.1592886
222/\/22222222022\ -0.1264462
222/202222222\/22\ 0.1222032
222220222/22\20222 -0.1199924
22222/222222\/022\ -0.1047896
222222222/22\20220 0.0995167
222/2222222220022\ -0.0865971
222/2222202222022\ -0.0842595
222/0222222222022\ -0.0651623
222/2022202222222\ -0.0564920
222///2222222\\22\ 0.0560204
2222/2222222\/022\ 0.0538878
222//0222\2222\222 -0.0519602
RESULTS FOR STATE 1.8
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00781955 -0.01004899 0.98506082
Singles 0.09628301 -0.21154665 -0.46078499
Pairs 0.17045482 -0.70298641 -1.53122518
Total 1.27455738 -0.92458205 -1.00694935
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.63221386
Nuclear energy 209.08204438
Kinetic energy 263.16130093
One electron energy -768.46440061
Two electron energy 295.74319302
Virial quotient -1.00181585
Correlation energy -1.00694935
!RSPT2 STATE 1.8 Energy -263.639163217724
Properties without orbital relaxation:
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.8|H|1.8> -263.411984714497
Correlation energy -0.99386265
!RSPT3 STATE 1.8 Energy -263.626076511054
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 395.29 166.53 176.37 7.48 44.79 0.02
REAL TIME * 526.76 SEC
DISK USED * 5.34 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: 6
Maximum number of spin couplings: 42
Reference space: 128 conf 176 CSFs
N elec internal: 20454 conf 46746 CSFs
N-1 el internal: 30196 conf 117332 CSFs
N-2 el internal: 14571 conf 82886 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: 10
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
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: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.84916146
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.21D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 117332
Number of internal configurations: 6126
Number of singly external configurations: 4625344
Number of doubly external configurations: 2426130
Total number of contracted configurations: 7057600
Total number of uncontracted configurations: 639155236
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.36D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97404137
Zeroth-order valence energy: -14.15063982
Zeroth-order total energy: -127.04263681
First-order energy: -135.80652464
Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.22 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06302622 -0.01890787 -262.86806932 -0.01890787 -0.87005590 0.63D-01 0.17D+00 1.74
2 1 1 1.23123408 -0.93874358 -263.78790504 -0.91983572 0.00152734 0.13D-03 0.17D-03 4.94
3 1 1 1.23043921 -0.93929849 -263.78845995 -0.00055491 -0.00058765 0.17D-05 0.33D-06 8.12
4 1 1 1.23053568 -0.93933187 -263.78849333 -0.00003339 0.00001303 0.72D-08 0.77D-08 11.32
5 1 1 1.23053393 -0.93933135 -263.78849281 0.00000052 -0.00000349 0.13D-09 0.29D-10 14.50
6 1 1 1.23053440 -0.93933149 -263.78849295 -0.00000014 0.00000012 0.91D-12 0.71D-12 17.69
Energies without level shift correction:
6 1 1 1.23053440 -0.87017117 -263.71933263
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00415547 0.00179956
Space S -0.16154706 0.06188233
Space P -0.70446864 0.16685251
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.1%
S 17.4% 11.8%
P 0.3% 58.0% 1.5%
Initialization: 2.7%
Other: 3.3%
Total CPU: 17.7 seconds
=====================================
gnormi= 1.00179956 gnorms= 0.06188233 gnormp= 0.16685251 gnorm= 1.23053440
ecorri= -0.00415547 ecorrs= -0.16154706 ecorrp= -0.70446864 ecorr= -0.93933149
Reference coefficients greater than 0.0500000
=============================================
222220222222220220 0.9328846
22222/222\222/022\ 0.1738772
222222222222200220 -0.1600474
222220222022220222 -0.1488890
2222/0222\2222/22\ 0.1023737
2222//2222222\\220 0.0918781
2222/\2222222/\220 0.0847195
2222/\222222220220 -0.0690614
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 0.00179956 -0.00415547 0.93035996
Singles 0.06188233 -0.16154705 -0.34877330
Pairs 0.16685251 -0.70446862 -1.52091815
Total 1.23053440 -0.87017114 -0.93933149
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.84916146
Nuclear energy 209.08204438
Kinetic energy 263.18445869
One electron energy -768.89470184
Two electron energy 296.02416451
Virial quotient -1.00229510
Correlation energy -0.93933149
!RSPT2 STATE 1.1 Energy -263.788492946359
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> -263.632550466342
Correlation energy -0.96398709
!RSPT3 STATE 1.1 Energy -263.813148550989
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 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 * 568.25 172.94 166.53 176.37 7.48 44.79 0.02
REAL TIME * 704.29 SEC
DISK USED * 5.34 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: 8 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 80 conf 136 CSFs
N elec internal: 20234 conf 46526 CSFs
N-1 el internal: 25052 conf 112688 CSFs
N-2 el internal: 9874 conf 81485 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: 10
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
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: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.63221386
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.34D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 112688
Number of internal configurations: 5666
Number of singly external configurations: 4434739
Number of doubly external configurations: 2426130
Total number of contracted configurations: 6866535
Total number of uncontracted configurations: 628909462
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97404137
Zeroth-order valence energy: -13.88726825
Zeroth-order total energy: -126.77926524
First-order energy: -135.85294862
Diagonal Coupling coefficients finished. Storage: 6773008 words, CPU-Time: 0.19 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 646465 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 1.08217713 -0.02465314 -262.65686700 -0.02465314 -0.89885399 0.82D-01 0.17D+00 1.63
2 1 1 1.25388330 -0.98048127 -263.61269514 -0.95582813 0.00131163 0.20D-03 0.14D-03 4.71
3 1 1 1.25365769 -0.98125087 -263.61346474 -0.00076960 -0.00060321 0.18D-05 0.28D-06 7.78
4 1 1 1.25375203 -0.98128338 -263.61349724 -0.00003250 0.00000626 0.93D-08 0.62D-08 10.87
5 1 1 1.25375214 -0.98128344 -263.61349731 -0.00000006 -0.00000338 0.15D-09 0.23D-10 13.94
Energies without level shift correction:
5 1 1 1.25375214 -0.90515780 -263.53737166
Energy contributions for state 1.8:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00864875 0.00542796
Space S -0.19861416 0.08130557
Space P -0.69789489 0.16701861
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.2%
S 16.9% 11.8%
P 0.4% 56.6% 1.5%
Initialization: 2.9%
Other: 3.7%
Total CPU: 13.9 seconds
=====================================
gnormi= 1.00542796 gnorms= 0.08130557 gnormp= 0.16701861 gnorm= 1.25375214
ecorri= -0.00864875 ecorrs= -0.19861416 ecorrp= -0.69789489 ecorr= -0.98128344
Reference coefficients greater than 0.0500000
=============================================
222/2022222222022\ 0.8997561
22222/222222/\022\ -0.1938569
222/2/222\2222\220 0.1592886
222/\/22222222022\ -0.1264462
222/202222222\/22\ 0.1222032
222220222/22\20222 -0.1199924
22222/222222\/022\ -0.1047896
222222222/22\20220 0.0995167
222/2222222220022\ -0.0865971
222/2222202222022\ -0.0842595
222/0222222222022\ -0.0651623
222/2022202222222\ -0.0564920
222///2222222\\22\ 0.0560204
2222/2222222\/022\ 0.0538878
222//0222\2222\222 -0.0519602
RESULTS FOR STATE 1.8
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00542796 -0.00864874 0.96253122
Singles 0.08130557 -0.19861420 -0.43063608
Pairs 0.16701861 -0.69789489 -1.51317859
Total 1.25375214 -0.90515783 -0.98128344
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.63221386
Nuclear energy 209.08204438
Kinetic energy 263.14689936
One electron energy -768.49190320
Two electron energy 295.79636151
Virial quotient -1.00177315
Correlation energy -0.98128344
!RSPT2 STATE 1.8 Energy -263.613497305485
Properties without orbital relaxation:
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.8|H|1.8> -263.424589326717
Correlation energy -0.99344284
!RSPT3 STATE 1.8 Energy -263.625656703142
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 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 * 731.60 163.36 172.94 166.53 176.37 7.48 44.79 0.02
REAL TIME * 873.26 SEC
DISK USED * 5.34 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -263.625656703142
RS3 RS3 RS3 RS3 MULTI
-263.62565670 -263.81314855 -263.62607651 -263.81335757 -262.63221386
**********************************************************************************************************************************
Molpro calculation terminated
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