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CASPT3/Data/archive/tetrazine_cas10pt3_avtz_S0min_sa3_2B1g.out

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data Martial
2022-03-16 12:56:46 +01:00
Working directory : /state/partition1/1196085/molpro.Y7UqnNxfNt/
Global scratch directory : /state/partition1/1196085/molpro.Y7UqnNxfNt/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1196085/molpro.Y7UqnNxfNt/
id : irsamc
Nodes nprocs
compute-14-5.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.00 sec
***,tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B1g,2B1g calculation
memory,2000,m
file,2,tetra_sa3cas10_avtz_b1g.wfu
GEOMTYP=xyz
GEOMETRY={
8
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.0000000000 0.0000000000 1.2605433161
C 0.0000000000 0.0000000000 -1.2605433161
N 0.0000000000 1.1942113802 0.6613300177
N 0.0000000000 -1.1942113802 0.6613300177
N 0.0000000000 1.1942113802 -0.6613300177
N 0.0000000000 -1.1942113802 -0.6613300177
H 0.0000000000 0.0000000000 2.3381742738
H 0.0000000000 0.0000000000 -2.3381742738}
BASIS=AVTZ
INT
{MULTI
occ,6,2,4,1,5,2,3,1
closed,5,0,3,0,4,0,2,0
wf,42,1,0
wf,42,4,0
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.4
wf,42,1,0}
{RS3,shift=0.4
wf,42,4,0}
{RS3,shift=0.4
wf,42,4,0
state,1,2}
{RS3,shift=0.4,ipea=0.25
wf,42,1,0}
{RS3,shift=0.4,ipea=0.25
wf,42,4,0}
{RS3,shift=0.4,ipea=0.25
wf,42,4,0
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 * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B1g,2B1g calculation
64 bit serial version DATE: 23-Jan-22 TIME: 22:29:12
**********************************************************************************************************************************
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 tetra_sa3cas10_avtz_b1g.wfu assigned. Implementation=df Size= 19.59 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
_NELEC = 42.00000000
_PROGRAM = MULTI
_DMX(2:3) = 0.00000000 0.00000000
_DMY(2:3) = 0.00000000 0.00000000
_DMZ(2:3) = 0.00000000 0.00000000
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = 0.00000000
_HOMO = 3.70000000
_EHOMO = -0.41619490
_LUMO = 1.80000000
_ELUMO = 0.03523420
_ENERGY(1:3) = -294.78883369 -294.59102642 -294.52487275
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 212.85767471
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 15-Nov-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/TETRAZINE/molpro.xml
_PGROUP = D2h
_TIME = 16:23:16
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000
_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.12 0.01
REAL TIME * 0.18 SEC
DISK USED * 31.07 MB
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
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 N S aug-cc-pVTZ selected for orbital group 2
Library entry N P aug-cc-pVTZ selected for orbital group 2
Library entry N D aug-cc-pVTZ selected for orbital group 2
Library entry N 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 C 6.00 0.000000000 0.000000000 2.382081636
2 C 6.00 0.000000000 0.000000000 -2.382081636
3 N 7.00 0.000000000 2.256732443 1.249732611
4 N 7.00 0.000000000 -2.256732443 1.249732611
5 N 7.00 0.000000000 2.256732443 -1.249732611
6 N 7.00 0.000000000 -2.256732443 -1.249732611
7 H 1.00 0.000000000 0.000000000 4.418509009
8 H 1.00 0.000000000 0.000000000 -4.418509009
Bond lengths in Bohr (Angstrom)
1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252
( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794)
2-8 2.036427373 3-5 2.499465223 4-6 2.499465223
( 1.077630958) ( 1.322660035) ( 1.322660035)
Bond angles
1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899
3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202
5-2-8 116.64588899 6-2-8 116.64588899
NUCLEAR CHARGE: 42
NUMBER OF PRIMITIVE AOS: 456
NUMBER OF SYMMETRY AOS: 398
NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au )
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: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au )
NUCLEAR REPULSION ENERGY 212.85767471
Eigenvalues of metric
1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02
2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01
3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02
4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00
5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03
6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01
7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02
8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
1286.341 MB (compressed) written to integral file ( 64.6%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.59 SEC, REAL TIME: 9.09 SEC
SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.70 SEC, REAL TIME: 3.32 SEC
FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 922.65 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 24.95 24.83 0.01
REAL TIME * 28.29 SEC
DISK USED * 3.19 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: 14 ( 5 0 3 0 4 0 2 0 )
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
State symmetry 1
Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 670 (1824 determinants, 14400 intermediate states)
State symmetry 2
Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=4
Number of states: 2
Number of CSFs: 610 (1792 determinants, 14400 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: 0.33333
Weight factors for state symmetry 2: 0.33333 0.33333
Number of orbital rotations: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual )
Total number of variables: 6482
Second-order MCSCF: L-BFGS accelerated
ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 8 49 0 -294.63491095 -294.63491095 -0.00000000 0.00002017 0.00000001 0.00000003 0.54E-07 2.04
CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.19E-07)
Final energy: -294.63491095
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 3 1 s 0.99924
2.1 2.00000 0.00000 1 1 s 1.00038
3.1 2.00000 0.00000 1 2 s 0.41636 3 2 s 0.74848
4.1 2.00000 0.00000 1 2 s 0.64074 3 1 pz 0.60955 7 1 s 0.38524
5.1 2.00000 0.00000 1 1 pz 0.63941 3 1 py 0.30293 3 1 pz -0.46224 7 1 s 0.71087
7 3 s -0.37670
6.1 1.00000 0.00000 3 2 s 0.47228 3 1 py 0.57203 3 1 pz 0.51060
1.2 1.00000 0.00000 1 1 px 0.45888 3 1 px 0.67768
2.2 1.00000 0.00000 1 1 px 0.87797 3 1 px -0.71994
1.3 2.00000 0.00000 3 1 s 0.99926
2.3 2.00000 0.00000 1 1 py 0.25936 3 2 s 0.87285 3 1 pz -0.26479
3.3 2.00000 0.00000 1 1 py 0.54602 3 1 py -0.31084 3 1 pz 0.76931
4.3 1.00000 0.00000 3 2 s 0.26325 3 1 py 0.79144 3 1 pz 0.39010
1.4 1.00000 0.00000 3 1 px 0.87992
1.5 2.00000 0.00000 3 1 s 0.99919
2.5 2.00000 0.00000 1 1 s 1.00079
3.5 2.00000 0.00000 1 2 s 0.68782 3 2 s 0.62624
4.5 2.00000 0.00000 1 2 s 0.26808 1 1 pz 0.65304 3 2 s -0.38679 7 1 s 0.78443
7 3 s -0.44896
5.5 1.00000 0.00000 1 2 s -0.41543 1 1 pz 0.28735 3 2 s 0.54774 3 4 s 0.32662
3 5 s 0.57483 3 1 py 0.71000
1.6 1.00000 0.00000 1 1 px 0.68686 3 1 px 0.58775
2.6 1.00000 0.00000 1 1 px -0.74150 3 1 px 1.01653
1.7 2.00000 0.00000 3 1 s 0.99836
2.7 2.00000 0.00000 1 1 py 0.53005 3 2 s 0.78468 3 1 pz 0.29516 3 3 pz -0.27829
3.7 1.00000 0.00000 1 1 py -0.45839 3 2 s 0.41622 3 5 s 0.32430 3 1 py 0.87066
1.8 1.00000 0.00000 3 1 px 1.03610
CI Coefficients of symmetry 1
=============================
2 20 2 2 2 20 2 0 0.92242244
2 20 2 0 2 20 2 2 -0.17742545
2 22 2 2 2 00 2 0 -0.13290199
2 2a 2 b 2 a0 2 b 0.11250556
2 2b 2 a 2 b0 2 a 0.11250556
2 2b 2 a 2 a0 2 b -0.08043834
2 2a 2 b 2 b0 2 a -0.08043834
2 a0 2 b 2 2a 2 b 0.07616869
2 b0 2 a 2 2b 2 a 0.07616869
2 ba 2 2 2 ab 2 0 -0.06657436
2 ab 2 2 2 ba 2 0 -0.06657436
2 20 2 2 2 00 2 2 -0.05687996
2 b0 2 a 2 2a 2 b -0.05453845
2 a0 2 b 2 2b 2 a -0.05453845
Energy: -294.78883369
CI Coefficients of symmetry 4
=============================
2 20 2 2 a 20 2 b 0.58466397 0.05295701
2 20 2 2 b 20 2 a -0.58466397 -0.05295701
2 20 2 2 2 b0 a 2 0.13396047 -0.45428087
2 20 2 2 2 a0 b 2 -0.13396047 0.45428087
2 20 2 2 2 2b a 0 -0.08328972 -0.34189019
2 20 2 2 2 2a b 0 0.08328972 0.34189019
2 2a 2 b 2 20 a b -0.16035542 0.03311598
2 2b 2 a 2 20 b a -0.16035542 0.03311598
2 2b 2 b 2 20 a a 0.08153439 -0.15970098
2 2a 2 a 2 20 b b 0.08153439 -0.15970098
a 20 2 b 2 20 2 2 -0.14920242 -0.04178885
b 20 2 a 2 20 2 2 0.14920242 0.04178885
2 2b 2 a 2 20 a b 0.07882104 0.12658499
2 2a 2 b 2 20 b a 0.07882104 0.12658499
2 22 2 2 2 b0 a 0 0.05024916 0.12009997
2 22 2 2 2 a0 b 0 -0.05024916 -0.12009997
2 b0 a 2 2 20 2 2 0.02543638 0.11798982
2 a0 b 2 2 20 2 2 -0.02543638 -0.11798982
2 2b a 2 2 20 2 0 0.07779686 -0.09059877
2 2a b 2 2 20 2 0 -0.07779686 0.09059877
2 20 a b 2 2a 2 b -0.07871066 -0.01960017
2 20 b a 2 2b 2 a -0.07871066 -0.01960017
2 ab 2 2 2 b0 a 2 0.00427204 -0.07668801
2 ba 2 2 2 a0 b 2 0.00427204 -0.07668801
2 bb 2 2 2 a0 a 2 -0.01178209 0.07272127
2 aa 2 2 2 b0 b 2 -0.01178209 0.07272127
2 22 2 2 a 00 2 b -0.07008730 -0.04560230
2 22 2 2 b 00 2 a 0.07008730 0.04560230
2 20 2 2 2 0b a 2 -0.00582641 0.06957230
2 20 2 2 2 0a b 2 0.00582641 -0.06957230
2 20 2 2 a ba 2 b 0.01977929 0.06636305
2 20 2 2 b ab 2 a 0.01977929 0.06636305
2 20 a b 2 2b 2 a 0.03553015 0.06505423
2 20 b a 2 2a 2 b 0.03553015 0.06505423
2 2b 2 a a 2b 2 0 -0.01971508 0.06442277
2 2a 2 b b 2a 2 0 -0.01971508 0.06442277
2 2a 2 b a b0 2 2 -0.01948759 -0.05756941
2 2b 2 a b a0 2 2 -0.01948759 -0.05756941
2 bb 2 2 a 20 2 a 0.05683967 -0.03830222
2 aa 2 2 b 20 2 b 0.05683967 -0.03830222
2 2b 2 a a b0 2 2 0.03155935 0.05655134
2 2a 2 b b a0 2 2 0.03155935 0.05655134
2 20 2 2 2 b2 a 0 -0.02676531 0.05415554
2 20 2 2 2 a2 b 0 0.02676531 -0.05415554
2 20 2 2 a bb 2 a -0.05327673 -0.02490254
2 20 2 2 b aa 2 b -0.05327673 -0.02490254
2 2b 2 a 2 ba a b 0.00574230 -0.05141529
2 2a 2 b 2 ab b a -0.00574230 0.05141529
Energy: -294.59102642 -294.52487275
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -294.788833690513
Nuclear energy 212.85767471
Kinetic energy 294.27977719
One electron energy -820.80493036
Two electron energy 313.15842196
Virial ratio 2.00172984
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -294.591026420267
Nuclear energy 212.85767471
Kinetic energy 294.36037502
One electron energy -821.05885506
Two electron energy 313.61015393
Virial ratio 2.00078357
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 2.4
=====================
!MCSCF STATE 2.4 Energy -294.524872749631
Nuclear energy 212.85767471
Kinetic energy 294.76602922
One electron energy -821.11223946
Two electron energy 313.72969200
Virial ratio 1.99918187
!MCSCF STATE 2.4 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 -15.63862 3 1 s 0.99924
2.1 2.00000 -11.33387 1 1 s 1.00038
3.1 2.00000 -1.42471 1 2 s 0.41636 3 2 s 0.74848
4.1 2.00000 -0.93535 1 2 s 0.64074 3 1 pz 0.60955 7 1 s 0.38524
5.1 2.00000 -0.64888 1 1 pz 0.63941 3 1 py 0.30293 3 1 pz -0.46224 7 1 s 0.71087
7 3 s -0.37670
6.1 1.97100 -0.61347 3 2 s 0.47228 3 1 py 0.57203 3 1 pz 0.51060
1.2 1.93221 -0.63021 1 1 px 0.43650 3 1 px 0.69569
2.2 0.20700 0.08846 1 1 px 0.88931 3 1 px -0.70255
1.3 2.00000 -15.63866 3 1 s 0.99926
2.3 2.00000 -1.31865 1 1 py 0.25936 3 2 s 0.87285 3 1 pz -0.26479
3.3 2.00000 -0.77271 1 1 py 0.54602 3 1 py -0.31084 3 1 pz 0.76931
4.3 1.96167 -0.54655 3 2 s 0.26325 3 1 py 0.79144 3 1 pz 0.39010
1.4 1.82721 -0.48324 3 1 px 0.87992
1.5 2.00000 -15.63781 3 1 s 0.99919
2.5 2.00000 -11.33389 1 1 s 1.00079
3.5 2.00000 -1.17787 1 2 s 0.68782 3 2 s 0.62624
4.5 2.00000 -0.69211 1 2 s 0.26808 1 1 pz 0.65304 3 2 s -0.38679 7 1 s 0.78443
7 3 s -0.44896
5.5 1.72816 -0.47058 1 2 s -0.41543 1 1 pz 0.28735 3 2 s 0.54774 3 4 s 0.32662
3 5 s 0.57483 3 1 py 0.71000
1.6 1.72642 -0.41092 1 1 px 0.68319 3 1 px 0.59277
2.6 0.17970 0.27124 1 1 px -0.74489 3 1 px 1.01361
1.7 2.00000 -15.63783 3 1 s 0.99836
2.7 2.00000 -1.01327 1 1 py 0.53005 3 2 s 0.78468 3 1 pz 0.29516 3 3 pz -0.27829
3.7 1.66489 -0.34913 1 1 py -0.45839 3 2 s 0.41622 3 5 s 0.32430 3 1 py 0.87066
1.8 0.80174 -0.07725 3 1 px 1.03610
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 2 20 2 0 0.92203329
2 20 2 0 2 20 2 2 -0.17690598
2 22 2 2 2 00 2 0 -0.13290199
2 2a 2 b 2 a0 2 b 0.11264130
2 2b 2 a 2 b0 2 a 0.11264130
2 2b 2 a 2 a0 2 b -0.08046911
2 2a 2 b 2 b0 2 a -0.08046911
2 a0 2 b 2 2a 2 b 0.07603553
2 b0 2 a 2 2b 2 a 0.07603553
2 ba 2 2 2 ab 2 0 -0.06599649
2 ab 2 2 2 ba 2 0 -0.06599649
2 20 2 2 2 00 2 2 -0.05729741
2 b0 2 a 2 2a 2 b -0.05450239
2 a0 2 b 2 2b 2 a -0.05450239
Energy: -294.78883369
CI Coefficients of symmetry 4
=============================
2 20 2 2 a 20 2 b 0.58380255 0.05338479
2 20 2 2 b 20 2 a -0.58380255 -0.05338479
2 20 2 2 2 b0 a 2 0.13391998 -0.45158143
2 20 2 2 2 a0 b 2 -0.13391998 0.45158143
2 20 2 2 2 2b a 0 -0.08425181 -0.34290972
2 20 2 2 2 2a b 0 0.08425181 0.34290972
2 2a 2 b 2 20 a b -0.16122435 0.03332093
2 2b 2 a 2 20 b a -0.16122435 0.03332093
2 2b 2 b 2 20 a a 0.08205837 -0.16034849
2 2a 2 a 2 20 b b 0.08205837 -0.16034849
a 20 2 b 2 20 2 2 -0.14859597 -0.04160328
b 20 2 a 2 20 2 2 0.14859597 0.04160328
2 2b 2 a 2 20 a b 0.07916598 0.12702756
2 2a 2 b 2 20 b a 0.07916598 0.12702756
2 22 2 2 2 b0 a 0 0.05034737 0.12026158
2 22 2 2 2 a0 b 0 -0.05034737 -0.12026158
2 b0 a 2 2 20 2 2 0.02557814 0.11734264
2 a0 b 2 2 20 2 2 -0.02557814 -0.11734264
2 2b a 2 2 20 2 0 0.07796157 -0.09115986
2 2a b 2 2 20 2 0 -0.07796157 0.09115986
2 ab 2 2 2 b0 a 2 0.00789611 -0.08872479
2 ba 2 2 2 a0 b 2 0.00789611 -0.08872479
2 20 a b 2 2a 2 b -0.07878977 -0.01976182
2 20 b a 2 2b 2 a -0.07878977 -0.01976182
2 bb 2 2 2 a0 a 2 -0.01176109 0.07262967
2 aa 2 2 2 b0 b 2 -0.01176109 0.07262967
2 20 2 2 2 0b a 2 -0.00649302 0.07221696
2 20 2 2 2 0a b 2 0.00649302 -0.07221696
2 22 2 2 a 00 2 b -0.07008731 -0.04560230
2 22 2 2 b 00 2 a 0.07008731 0.04560230
2 20 2 2 a ba 2 b 0.02386847 0.06693169
2 20 2 2 b ab 2 a 0.02386847 0.06693169
2 20 a b 2 2b 2 a 0.03566212 0.06534374
2 20 b a 2 2a 2 b 0.03566212 0.06534374
2 2b 2 a a 2b 2 0 -0.01986394 0.06495750
2 2a 2 b b 2a 2 0 -0.01986394 0.06495750
2 2a 2 b a b0 2 2 -0.01948227 -0.05753465
2 2b 2 a b a0 2 2 -0.01948227 -0.05753465
2 bb 2 2 a 20 2 a 0.05686110 -0.03833697
2 aa 2 2 b 20 2 b 0.05686110 -0.03833697
2 2b 2 a a b0 2 2 0.03145515 0.05675772
2 2a 2 b b a0 2 2 0.03145515 0.05675772
2 ba 2 2 a 20 2 b -0.05429111 0.03754189
2 ab 2 2 b 20 2 a -0.05429111 0.03754189
2 20 2 2 a bb 2 a -0.05307566 -0.02489483
2 20 2 2 b aa 2 b -0.05307566 -0.02489483
2 20 2 2 2 b2 a 0 -0.02754097 0.05167543
2 20 2 2 2 a2 b 0 0.02754097 -0.05167543
2 2b 2 a 2 ba a b 0.00629937 -0.05068667
2 2a 2 b 2 ab b a -0.00629937 0.05068667
Energy: -294.59102642 -294.52487275
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 28.49 3.54 24.83 0.01
REAL TIME * 32.25 SEC
DISK USED * 3.19 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= 0.40
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: 390 conf 670 CSFs
N elec internal: 36606 conf 88770 CSFs
N-1 el internal: 76788 conf 358740 CSFs
N-2 el internal: 44177 conf 350834 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: 8 ( 3 0 2 0 2 0 1 0 )
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 1.17 sec, npass= 1 Memory used: 2.46 MW
Number of p-space configurations: 2
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -294.78883369
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.57D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 358740
Number of internal configurations: 11301
Number of singly external configurations: 13307036
Number of doubly external configurations: 1820790
Total number of contracted configurations: 15139127
Total number of uncontracted configurations: 2014158243
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D+00 FXMAX= 0.92D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.85767471
Core energy: -348.34609890
Zeroth-order valence energy: -23.34242932
Zeroth-order total energy: -158.83085351
First-order energy: -135.95798018
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.63 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1001177 words, CPU-time: 0.00 seconds.
A level shift of 0.40 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.06849509 -0.02739804 -294.81623173 -0.02739804 -0.90716075 0.68D-01 0.16D+00 4.94
2 1 1 1.22884122 -1.00187879 -295.79071248 -0.97448075 0.00044726 0.97D-04 0.99D-04 13.68
3 1 1 1.22915067 -1.00255498 -295.79138867 -0.00067619 -0.00047013 0.10D-05 0.15D-06 22.48
4 1 1 1.22918542 -1.00257147 -295.79140516 -0.00001650 0.00000021 0.68D-08 0.21D-08 31.25
5 1 1 1.22918559 -1.00257156 -295.79140525 -0.00000009 -0.00000235 0.87D-10 0.13D-10 40.02
Energies without level shift correction:
5 1 1 1.22918559 -0.91089733 -295.69973102
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00415257 0.00180014
Space S -0.18266160 0.06843645
Space P -0.72408315 0.15894900
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.6%
S 16.2% 13.9%
P 0.3% 56.6% 0.4%
Initialization: 6.4%
Other: 2.5%
Total CPU: 40.0 seconds
=====================================
gnormi= 1.00180014 gnorms= 0.06843645 gnormp= 0.15894900 gnorm= 1.22918559
ecorri= -0.00415257 ecorrs= -0.18266160 ecorrp= -0.72408315 ecorr= -1.00257156
Reference coefficients greater than 0.0500000
=============================================
222220222222220220 0.9220333
22222/222\222/022\ 0.1931103
222220222022220222 -0.1769058
222222222222200220 -0.1329024
2222/0222\2222/22\ 0.1305380
2222/\2222222/\220 0.0844002
2222//2222222\\220 0.0824328
222220222222200222 -0.0572967
22222/222/222\022\ -0.0557234
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 0.00180014 -0.00415257 0.99343057
Singles 0.06843645 -0.18266160 -0.40208995
Pairs 0.15894900 -0.72408315 -1.59391219
Total 1.22918559 -0.91089732 -1.00257156
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -294.78883369
Nuclear energy 212.85767471
Kinetic energy 294.95151271
One electron energy -820.47637040
Two electron energy 311.82729044
Virial quotient -1.00284756
Correlation energy -1.00257156
!RSPT2 STATE 1.1 Energy -295.791405253796
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> -295.609220150796
Correlation energy -1.00840732
!RSPT3 STATE 1.1 Energy -295.797241006262
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 539.08 510.59 3.54 24.83 0.01
REAL TIME * 548.92 SEC
DISK USED * 3.19 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= 0.40
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 350 conf 610 CSFs
N elec internal: 36606 conf 88770 CSFs
N-1 el internal: 75260 conf 358244 CSFs
N-2 el internal: 40780 conf 348877 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: 8 ( 3 0 2 0 2 0 1 0 )
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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
1 -294.59102642
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 358244
Number of internal configurations: 11048
Number of singly external configurations: 13303514
Number of doubly external configurations: 1820790
Total number of contracted configurations: 15135352
Total number of uncontracted configurations: 2002837111
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D+00 FXMAX= 0.35D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.85767471
Core energy: -348.34609890
Zeroth-order valence energy: -22.28675166
Zeroth-order total energy: -157.77517586
First-order energy: -136.81585056
Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.90 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 990576 words, CPU-time: 0.00 seconds.
A level shift of 0.40 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.08610832 -0.03444333 -294.62546975 -0.03444333 -0.93736187 0.86D-01 0.16D+00 4.30
2 1 1 1.25089068 -1.03856908 -295.62959550 -1.00412575 0.00177775 0.21D-03 0.92D-04 13.23
3 1 1 1.25037546 -1.03902542 -295.63005184 -0.00045634 -0.00053825 0.22D-05 0.21D-06 22.16
4 1 1 1.25042940 -1.03905105 -295.63007747 -0.00002564 0.00001075 0.33D-07 0.24D-08 31.14
5 1 1 1.25043125 -1.03905184 -295.63007826 -0.00000079 -0.00000368 0.85D-09 0.19D-10 39.86
6 1 1 1.25043145 -1.03905192 -295.63007834 -0.00000008 0.00000013 0.26D-10 0.31D-12 48.59
Energies without level shift correction:
6 1 1 1.25043145 -0.93887934 -295.52990576
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00497660 0.00299455
Space S -0.20250553 0.08485163
Space P -0.73139721 0.16258527
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.1%
S 16.5% 14.5%
P 0.3% 58.7% 0.5%
Initialization: 2.8%
Other: 2.7%
Total CPU: 48.6 seconds
=====================================
gnormi= 1.00299455 gnorms= 0.08485163 gnormp= 0.16258527 gnorm= 1.25043145
ecorri= -0.00497660 ecorrs= -0.20250553 ecorrp= -0.73139721 ecorr= -1.03905192
Reference coefficients greater than 0.0500000
=============================================
222220222222/2022\ 0.8256212
22222/222\222202/\ -0.2403899
222/20222\22220222 -0.2101464
2222202222222/02\2 -0.1893932
22222/222/222202\\ 0.1421301
22222022222222/2\0 0.1191487
22222022/\2222/22\ -0.1144520
22222/22\222220220 -0.1102548
222222222222/0022\ -0.0991184
2222//222222\2022\ 0.0984868
22222/222\222//2\\ 0.0879723
222220222222/\/22\ 0.0769436
22222022//2222\22\ 0.0747002
2222222222222/02\0 -0.0712018
222/2\2222222/022\ -0.0666579
2222//222222/\\22\ 0.0613390
2222/\222222//\22\ 0.0604122
2222/0222\22/2\222 -0.0572697
222/\022222222/22\ -0.0544065
22222/222\22/2\220 0.0535747
2222/\222222/2022\ 0.0517212
22222/222\22/\0222 -0.0509367
222220222222//\22\ 0.0505887
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00299455 -0.00497660 1.02803672
Singles 0.08485163 -0.20250548 -0.44822316
Pairs 0.16258527 -0.73139720 -1.61886548
Total 1.25043145 -0.93887929 -1.03905192
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -294.59102642
Nuclear energy 212.85767471
Kinetic energy 294.95163255
One electron energy -820.52087617
Two electron energy 312.03312313
Virial quotient -1.00230019
Correlation energy -1.03905192
!RSPT2 STATE 1.4 Energy -295.630078342397
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.4|H|1.4> -295.409130357210
Correlation energy -1.02298288
!RSPT3 STATE 1.4 Energy -295.614009302467
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 1068.10 529.02 510.59 3.54 24.83 0.01
REAL TIME * 1083.55 SEC
DISK USED * 3.19 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= 0.40
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 4 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 350 conf 610 CSFs
N elec internal: 36606 conf 88770 CSFs
N-1 el internal: 75260 conf 358244 CSFs
N-2 el internal: 40780 conf 348877 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: 8 ( 3 0 2 0 2 0 1 0 )
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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 -294.52487275
1 -294.59102642
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.35D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 358244
Number of internal configurations: 11048
Number of singly external configurations: 13303514
Number of doubly external configurations: 1820790
Total number of contracted configurations: 15135352
Total number of uncontracted configurations: 2002837111
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D+00 FXMAX= 0.71D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.85767471
Core energy: -348.34609890
Zeroth-order valence energy: -21.94422947
Zeroth-order total energy: -157.43265366
First-order energy: -137.09221909
Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.78 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 990576 words, CPU-time: 0.00 seconds.
A level shift of 0.40 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 2 1.09441827 -0.03776731 -294.56264006 -0.03776731 -0.94556416 0.94D-01 0.17D+00 10.52
2 1 2 1.26063366 -1.04947645 -295.57434920 -1.01170914 0.00173694 0.25D-03 0.92D-04 19.35
3 1 2 1.25998155 -1.04991664 -295.57478939 -0.00044019 -0.00053511 0.40D-05 0.37D-06 28.21
4 1 2 1.26006084 -1.04995293 -295.57482568 -0.00003629 0.00001109 0.36D-07 0.75D-08 37.01
5 1 2 1.26006521 -1.04995473 -295.57482748 -0.00000180 -0.00000373 0.24D-08 0.71D-10 45.81
6 1 2 1.26006573 -1.04995494 -295.57482769 -0.00000021 0.00000013 0.25D-10 0.45D-11 54.59
7 1 2 1.26006587 -1.04995500 -295.57482775 -0.00000006 -0.00000005 0.26D-11 0.39D-13 63.37
Energies without level shift correction:
7 1 2 1.26006587 -0.94592865 -295.47080140
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00431151 0.00290860
Space S -0.20843039 0.09324043
Space P -0.73318674 0.16391685
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 13.1%
S 14.8% 13.4%
P 0.2% 53.7% 0.4%
Initialization: 2.0%
Other: 2.4%
Total CPU: 63.4 seconds
=====================================
gnormi= 1.00290860 gnorms= 0.09324043 gnormp= 0.16391685 gnorm= 1.26006587
ecorri= -0.00431151 ecorrs= -0.20843039 ecorrp= -0.73318674 ecorr= -1.04995500
Reference coefficients greater than 0.0500000
=============================================
2222202222222/02\2 0.6386325
22222022222222/2\0 0.4849482
22222/222/222202\\ -0.2777316
2222222222222/02\0 -0.1700758
2222/022\222220222 -0.1659474
22222/22\222220220 0.1289182
2222//2222222\02\2 0.1257982
22222/222\22/\0222 -0.1142924
2222/\2222222/02\2 0.1048199
22222022222220/2\2 -0.1021303
22222/222\22/2\220 -0.0996179
22222/222\222202/\ -0.0937063
222220222222/\/22\ 0.0918263
22222/222/222/\2\\ -0.0904055
22222022/\2222/22\ -0.0851054
22222022//2222\22\ -0.0789502
222220222222/2022\ 0.0754973
2222202222222/22\0 -0.0730800
222220222222//\22\ -0.0728102
22222/222\222/\2/\ -0.0688408
2222//222222\2022\ -0.0664018
222/\022222222/22\ -0.0654963
222222222222/0022\ -0.0644914
22222/22\022220222 0.0632843
222/20222\22220222 -0.0588359
222/2/2222222\022\ 0.0557720
222/22222\22220220 0.0530760
22222/222/22\2\220 -0.0524759
RESULTS FOR STATE 2.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00290860 -0.00431151 1.04038368
Singles 0.09324043 -0.20843039 -0.46270410
Pairs 0.16391685 -0.73318674 -1.62763457
Total 1.26006587 -0.94592864 -1.04995500
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -294.52487275
Nuclear energy 212.85767471
Kinetic energy 295.31675192
One electron energy -820.50360176
Two electron energy 312.07109931
Virial quotient -1.00087389
Correlation energy -1.04995500
!RSPT2 STATE 2.4 Energy -295.574827746023
Properties without orbital relaxation:
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <2.4|H|2.4> -295.338795047078
Correlation energy -1.02559572
!RSPT3 STATE 2.4 Energy -295.550468467603
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 1629.07 560.97 529.02 510.59 3.54 24.83 0.01
REAL TIME * 1650.84 SEC
DISK USED * 3.19 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= 0.40
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: 390 conf 670 CSFs
N elec internal: 36606 conf 88770 CSFs
N-1 el internal: 76788 conf 358740 CSFs
N-2 el internal: 44177 conf 350834 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: 8 ( 3 0 2 0 2 0 1 0 )
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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: 2
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -294.78883369
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.57D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 358740
Number of internal configurations: 11301
Number of singly external configurations: 13307036
Number of doubly external configurations: 1820790
Total number of contracted configurations: 15139127
Total number of uncontracted configurations: 2014158243
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D+00 FXMAX= 0.92D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.85767471
Core energy: -348.34609890
Zeroth-order valence energy: -15.98903943
Zeroth-order total energy: -151.47746362
First-order energy: -143.31137007
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.80 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1001177 words, CPU-time: 0.00 seconds.
A level shift of 0.40 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.06422000 -0.02568800 -294.81452169 -0.02568800 -0.90095646 0.64D-01 0.16D+00 4.00
2 1 1 1.22356392 -0.99352756 -295.78236125 -0.96783956 0.00044829 0.84D-04 0.91D-04 13.04
3 1 1 1.22386502 -0.99415969 -295.78299338 -0.00063213 -0.00043322 0.81D-06 0.13D-06 22.09
4 1 1 1.22389785 -0.99417505 -295.78300874 -0.00001536 0.00000022 0.48D-08 0.17D-08 31.13
5 1 1 1.22389785 -0.99417507 -295.78300876 -0.00000002 -0.00000201 0.54D-10 0.94D-11 40.15
Energies without level shift correction:
5 1 1 1.22389785 -0.90461593 -295.69344962
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00402945 0.00168119
Space S -0.17795851 0.06413822
Space P -0.72262797 0.15807844
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.4%
S 16.7% 14.4%
P 0.3% 57.8% 0.5%
Initialization: 3.2%
Other: 2.6%
Total CPU: 40.1 seconds
=====================================
gnormi= 1.00168119 gnorms= 0.06413822 gnormp= 0.15807844 gnorm= 1.22389785
ecorri= -0.00402945 ecorrs= -0.17795851 ecorrp= -0.72262797 ecorr= -0.99417507
Reference coefficients greater than 0.0500000
=============================================
222220222222220220 0.9220333
22222/222\222/022\ 0.1931103
222220222022220222 -0.1769058
222222222222200220 -0.1329024
2222/0222\2222/22\ 0.1305380
2222/\2222222/\220 0.0844002
2222//2222222\\220 0.0824328
222220222222200222 -0.0572967
22222/222/222\022\ -0.0557234
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 0.00168119 -0.00402945 0.98531831
Singles 0.06413822 -0.17795851 -0.39115366
Pairs 0.15807844 -0.72262796 -1.58833972
Total 1.22389785 -0.90461592 -0.99417507
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -294.78883369
Nuclear energy 212.85767471
Kinetic energy 294.94217115
One electron energy -820.46872611
Two electron energy 311.82804265
Virial quotient -1.00285086
Correlation energy -0.99417507
!RSPT2 STATE 1.1 Energy -295.783008757298
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> -295.612726605535
Correlation energy -1.00836085
!RSPT3 STATE 1.1 Energy -295.797194538456
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 2170.40 541.33 560.97 529.02 510.59 3.54 24.83 0.01
REAL TIME * 2197.08 SEC
DISK USED * 3.19 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= 0.40
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 350 conf 610 CSFs
N elec internal: 36606 conf 88770 CSFs
N-1 el internal: 75260 conf 358244 CSFs
N-2 el internal: 40780 conf 348877 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: 8 ( 3 0 2 0 2 0 1 0 )
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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
1 -294.59102642
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 358244
Number of internal configurations: 11048
Number of singly external configurations: 13303514
Number of doubly external configurations: 1820790
Total number of contracted configurations: 15135352
Total number of uncontracted configurations: 2002837111
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D+00 FXMAX= 0.35D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.85767471
Core energy: -348.34609890
Zeroth-order valence energy: -15.24707137
Zeroth-order total energy: -150.73549557
First-order energy: -143.85553085
Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.68 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 990576 words, CPU-time: 0.00 seconds.
A level shift of 0.40 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.07242438 -0.02896975 -294.61999617 -0.02896975 -0.91877092 0.72D-01 0.16D+00 3.84
2 1 1 1.23369054 -1.01290562 -295.60393204 -0.98393587 0.00156104 0.13D-03 0.77D-04 12.78
3 1 1 1.23309720 -1.01320877 -295.60423519 -0.00030315 -0.00043522 0.11D-05 0.15D-06 21.70
4 1 1 1.23314478 -1.01323041 -295.60425683 -0.00002164 0.00000730 0.10D-07 0.15D-08 30.57
5 1 1 1.23314509 -1.01323055 -295.60425697 -0.00000014 -0.00000229 0.16D-09 0.95D-11 39.43
6 1 1 1.23314527 -1.01323062 -295.60425704 -0.00000007 0.00000006 0.31D-11 0.11D-12 48.50
Energies without level shift correction:
6 1 1 1.23314527 -0.91997251 -295.51099893
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00437847 0.00217351
Space S -0.18954544 0.07142943
Space P -0.72604861 0.15954233
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.6%
S 16.5% 14.7%
P 0.3% 59.5% 0.5%
Initialization: 2.4%
Other: 2.7%
Total CPU: 48.5 seconds
=====================================
gnormi= 1.00217351 gnorms= 0.07142943 gnormp= 0.15954233 gnorm= 1.23314527
ecorri= -0.00437847 ecorrs= -0.18954544 ecorrp= -0.72604861 ecorr= -1.01323062
Reference coefficients greater than 0.0500000
=============================================
222220222222/2022\ 0.8256212
22222/222\222202/\ -0.2403899
222/20222\22220222 -0.2101464
2222202222222/02\2 -0.1893932
22222/222/222202\\ 0.1421301
22222022222222/2\0 0.1191487
22222022/\2222/22\ -0.1144520
22222/22\222220220 -0.1102548
222222222222/0022\ -0.0991184
2222//222222\2022\ 0.0984868
22222/222\222//2\\ 0.0879723
222220222222/\/22\ 0.0769436
22222022//2222\22\ 0.0747002
2222222222222/02\0 -0.0712018
222/2\2222222/022\ -0.0666579
2222//222222/\\22\ 0.0613390
2222/\222222//\22\ 0.0604122
2222/0222\22/2\222 -0.0572697
222/\022222222/22\ -0.0544065
22222/222\22/2\220 0.0535747
2222/\222222/2022\ 0.0517212
22222/222\22/\0222 -0.0509367
222220222222//\22\ 0.0505887
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00217351 -0.00437847 1.00358596
Singles 0.07142943 -0.18954542 -0.41751950
Pairs 0.15954233 -0.72604860 -1.59929708
Total 1.23314527 -0.91997248 -1.01323062
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -294.59102642
Nuclear energy 212.85767471
Kinetic energy 294.95260119
One electron energy -820.55924442
Two electron energy 312.09731268
Virial quotient -1.00220936
Correlation energy -1.01323062
!RSPT2 STATE 1.4 Energy -295.604257037878
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.4|H|1.4> -295.419070094702
Correlation energy -1.02109813
!RSPT3 STATE 1.4 Energy -295.612124554465
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 2695.08 524.68 541.33 560.97 529.02 510.59 3.54 24.83 0.01
REAL TIME * 2727.19 SEC
DISK USED * 3.19 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= 0.40
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 4 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 350 conf 610 CSFs
N elec internal: 36606 conf 88770 CSFs
N-1 el internal: 75260 conf 358244 CSFs
N-2 el internal: 40780 conf 348877 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: 8 ( 3 0 2 0 2 0 1 0 )
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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 -294.52487275
1 -294.59102642
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.35D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 358244
Number of internal configurations: 11048
Number of singly external configurations: 13303514
Number of doubly external configurations: 1820790
Total number of contracted configurations: 15135352
Total number of uncontracted configurations: 2002837111
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D+00 FXMAX= 0.71D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.85767471
Core energy: -348.34609890
Zeroth-order valence energy: -15.03809027
Zeroth-order total energy: -150.52651447
First-order energy: -143.99835828
Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.68 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 990576 words, CPU-time: 0.00 seconds.
A level shift of 0.40 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 2 1.07480807 -0.02992323 -294.55479598 -0.02992323 -0.92178175 0.75D-01 0.16D+00 9.37
2 1 2 1.23635504 -1.01585059 -295.54072334 -0.98592736 0.00151262 0.15D-03 0.66D-04 18.28
3 1 2 1.23549681 -1.01604250 -295.54091525 -0.00019191 -0.00040419 0.10D-05 0.21D-06 27.19
4 1 2 1.23556224 -1.01607126 -295.54094401 -0.00002876 0.00000721 0.96D-08 0.16D-08 36.29
5 1 2 1.23556201 -1.01607118 -295.54094393 0.00000008 -0.00000205 0.12D-09 0.17D-10 45.21
Energies without level shift correction:
5 1 2 1.23556201 -0.92184638 -295.44671913
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00367259 0.00186572
Space S -0.19197202 0.07386520
Space P -0.72620176 0.15983108
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 16.1%
S 14.2% 12.5%
P 0.3% 51.6% 0.4%
Initialization: 2.5%
Other: 2.3%
Total CPU: 45.2 seconds
=====================================
gnormi= 1.00186572 gnorms= 0.07386520 gnormp= 0.15983108 gnorm= 1.23556201
ecorri= -0.00367259 ecorrs= -0.19197202 ecorrp= -0.72620176 ecorr= -1.01607118
Reference coefficients greater than 0.0500000
=============================================
2222202222222/02\2 0.6386325
22222022222222/2\0 0.4849482
22222/222/222202\\ -0.2777316
2222222222222/02\0 -0.1700758
2222/022\222220222 -0.1659474
22222/22\222220220 0.1289182
2222//2222222\02\2 0.1257982
22222/222\22/\0222 -0.1142924
2222/\2222222/02\2 0.1048199
22222022222220/2\2 -0.1021303
22222/222\22/2\220 -0.0996179
22222/222\222202/\ -0.0937063
222220222222/\/22\ 0.0918263
22222/222/222/\2\\ -0.0904055
22222022/\2222/22\ -0.0851054
22222022//2222\22\ -0.0789502
222220222222/2022\ 0.0754973
2222202222222/22\0 -0.0730800
222220222222//\22\ -0.0728102
22222/222\222/\2/\ -0.0688408
2222//222222\2022\ -0.0664018
222/\022222222/22\ -0.0654963
222222222222/0022\ -0.0644914
22222/22\022220222 0.0632843
222/20222\22220222 -0.0588359
222/2/2222222\022\ 0.0557720
222/22222\22220220 0.0530760
22222/222/22\2\220 -0.0524759
RESULTS FOR STATE 2.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00186572 -0.00367259 1.00797528
Singles 0.07386520 -0.19197207 -0.42318821
Pairs 0.15983108 -0.72620178 -1.60085825
Total 1.23556201 -0.92184643 -1.01607118
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -294.52487275
Nuclear energy 212.85767471
Kinetic energy 295.33129925
One electron energy -820.58210248
Two electron energy 312.18348384
Virial quotient -1.00070986
Correlation energy -1.01607118
!RSPT2 STATE 2.4 Energy -295.540943929507
Properties without orbital relaxation:
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <2.4|H|2.4> -295.352543190966
Correlation energy -1.02263848
!RSPT3 STATE 2.4 Energy -295.547511225096
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 3215.95 520.87 524.68 541.33 560.97 529.02 510.59 3.54 24.83 0.01
REAL TIME * 3252.85 SEC
DISK USED * 3.19 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -295.547511225096
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
-295.54751123 -295.61212455 -295.79719454 -295.55046847 -295.61400930 -295.79724101 -294.52487275
**********************************************************************************************************************************
Molpro calculation terminated
Reference in New Issue Copy Permalink