1285 lines
54 KiB
Plaintext
1285 lines
54 KiB
Plaintext
|
|
||
|
|
Working directory : /state/partition2/1195994/molpro.slK2aWWIvF/
|
||
|
|
Global scratch directory : /state/partition2/1195994/molpro.slK2aWWIvF/
|
||
|
|
Wavefunction directory : /home/boggio/wfu/
|
||
|
|
Main file repository : /state/partition2/1195994/molpro.slK2aWWIvF/
|
||
|
|
|
||
|
|
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 and triplet 1B3u calculation
|
||
|
|
memory,2000,m
|
||
|
|
file,2,tetra_sa2cas10_avtz_3b3u.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,42,2,2
|
||
|
|
canonical
|
||
|
|
print,orbitals,civector}
|
||
|
|
|
||
|
|
{RS3,shift=0.3
|
||
|
|
wf,42,1,0}
|
||
|
|
|
||
|
|
{RS3,shift=0.3
|
||
|
|
wf,42,2,2}
|
||
|
|
|
||
|
|
{RS3,shift=0.3,ipea=0.25
|
||
|
|
wf,42,1,0}
|
||
|
|
|
||
|
|
{RS3,shift=0.3,ipea=0.25
|
||
|
|
wf,42,2,2}
|
||
|
|
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 * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag and triplet 1B3u calculation
|
||
|
|
64 bit serial version DATE: 21-Jan-22 TIME: 21:35:41
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
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_sa2cas10_avtz_3b3u.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) = 0.00000000
|
||
|
|
_DMY(2) = 0.00000000
|
||
|
|
_DMZ(2) = 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(1:2) = -294.79094760 -294.70350074
|
||
|
|
_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(1:2) = -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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RESTART
|
||
|
|
CPU TIMES * 0.13 0.01
|
||
|
|
REAL TIME * 0.17 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: 7.52 SEC, REAL TIME: 9.00 SEC
|
||
|
|
SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.71 SEC, REAL TIME: 3.37 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 * 25.04 24.92 0.01
|
||
|
|
REAL TIME * 28.35 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=Triplet Space symmetry=2
|
||
|
|
Number of states: 1
|
||
|
|
Number of CSFs: 870 (1182 determinants, 9450 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: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual )
|
||
|
|
Total number of variables: 4080
|
||
|
|
|
||
|
|
Second-order MCSCF: L-BFGS accelerated
|
||
|
|
|
||
|
|
ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
|
||
|
|
1 12 47 0 -294.74722417 -294.74722417 -0.00000000 0.00002879 0.00000000 0.00000001 0.42E-08 2.09
|
||
|
|
|
||
|
|
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.59E-08)
|
||
|
|
Final energy: -294.74722417
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 3 1 s 0.99928
|
||
|
|
2.1 2.00000 0.00000 1 1 s 1.00036
|
||
|
|
3.1 2.00000 0.00000 1 2 s 0.42966 3 2 s 0.73853
|
||
|
|
4.1 2.00000 0.00000 1 2 s 0.60814 3 1 pz 0.63532 7 1 s 0.41444
|
||
|
|
5.1 2.00000 0.00000 1 1 pz 0.61983 3 1 py 0.26139 3 1 pz -0.55099 7 1 s 0.69691
|
||
|
|
7 3 s -0.36545
|
||
|
|
6.1 1.00000 0.00000 3 2 s 0.51191 3 1 py 0.61292 3 1 pz 0.38050
|
||
|
|
1.2 1.00000 0.00000 1 1 px 0.45171 3 1 px 0.68160
|
||
|
|
2.2 1.00000 0.00000 1 1 px 0.90933 3 1 px -0.75251
|
||
|
|
1.3 2.00000 0.00000 3 1 s 0.99931
|
||
|
|
2.3 2.00000 0.00000 1 1 py 0.26405 3 2 s 0.87476 3 1 pz -0.25607
|
||
|
|
3.3 2.00000 0.00000 1 1 py 0.51599 3 1 pz 0.81491
|
||
|
|
4.3 1.00000 0.00000 3 2 s 0.25664 3 1 py 0.82486 3 1 pz 0.29691
|
||
|
|
1.4 1.00000 0.00000 3 1 px 0.87480
|
||
|
|
1.5 2.00000 0.00000 3 1 s 0.99923
|
||
|
|
2.5 2.00000 0.00000 1 1 s 1.00077
|
||
|
|
3.5 2.00000 0.00000 1 2 s 0.70876 3 2 s 0.59735 3 1 py -0.25518
|
||
|
|
4.5 2.00000 0.00000 1 1 pz 0.67656 3 2 s -0.33477 7 1 s 0.78401 7 3 s -0.45471
|
||
|
|
5.5 1.00000 0.00000 1 2 s -0.40803 3 2 s 0.61391 3 4 s 0.32909 3 5 s 0.58770
|
||
|
|
3 1 pz 0.25660 3 1 py 0.67839
|
||
|
|
1.6 1.00000 0.00000 1 1 px 0.68873 3 1 px 0.57501
|
||
|
|
2.6 1.00000 0.00000 1 1 px -0.74066 3 1 px 1.08877
|
||
|
|
1.7 2.00000 0.00000 3 1 s 0.99841
|
||
|
|
2.7 2.00000 0.00000 1 1 py 0.52286 3 2 s 0.79154 3 1 pz 0.29861 3 3 pz -0.28005
|
||
|
|
3.7 1.00000 0.00000 1 1 py -0.46308 3 2 s 0.41273 3 5 s 0.30164 3 1 py 0.87928
|
||
|
|
1.8 1.00000 0.00000 3 1 px 1.05292
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2 20 2 2 2 20 2 0 0.92387746
|
||
|
|
2 20 2 0 2 20 2 2 -0.17712779
|
||
|
|
2 22 2 2 2 00 2 0 -0.12890837
|
||
|
|
2 2b 2 a 2 b0 2 a 0.11164076
|
||
|
|
2 2a 2 b 2 a0 2 b 0.11164076
|
||
|
|
2 2b 2 a 2 a0 2 b -0.07920578
|
||
|
|
2 2a 2 b 2 b0 2 a -0.07920578
|
||
|
|
2 b0 2 a 2 2b 2 a 0.07567977
|
||
|
|
2 a0 2 b 2 2a 2 b 0.07567977
|
||
|
|
2 ab 2 2 2 ba 2 0 -0.06544340
|
||
|
|
2 ba 2 2 2 ab 2 0 -0.06544340
|
||
|
|
2 20 2 2 2 00 2 2 -0.05623216
|
||
|
|
2 b0 2 a 2 2a 2 b -0.05428503
|
||
|
|
2 a0 2 b 2 2b 2 a -0.05428503
|
||
|
|
|
||
|
|
Energy: -294.79094760
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2 20 2 2 2 20 a a 0.90479879
|
||
|
|
2 20 2 2 a 2a 2 0 0.15875027
|
||
|
|
2 20 a a 2 20 2 2 -0.15222430
|
||
|
|
2 22 2 2 2 00 a a -0.10720082
|
||
|
|
2 2b 2 a a 20 2 a 0.10363350
|
||
|
|
2 20 2 2 2 aa a b 0.09410254
|
||
|
|
2 2a 2 b a 20 2 a -0.09271911
|
||
|
|
a 2a 2 2 2 20 2 0 -0.08207569
|
||
|
|
2 aa 2 2 2 20 a b -0.07383096
|
||
|
|
2 2a 2 b 2 a0 a 2 0.06717604
|
||
|
|
2 20 2 2 2 ba a a -0.06030664
|
||
|
|
2 ab 2 2 2 ba a a -0.05995124
|
||
|
|
a 20 2 a 2 2b 2 a 0.05721711
|
||
|
|
2 2b 2 a 2 2a a 0 0.05590112
|
||
|
|
2 2b 2 a 2 a0 a 2 -0.05554905
|
||
|
|
2 20 2 2 a a0 2 2 -0.05505044
|
||
|
|
2 ba 2 2 2 ab a a -0.05404709
|
||
|
|
2 20 2 2 2 02 a a -0.05179828
|
||
|
|
2 a0 2 b 2 2a a 2 0.05078720
|
||
|
|
|
||
|
|
Energy: -294.70350074
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -294.790947596595
|
||
|
|
Nuclear energy 212.85767471
|
||
|
|
Kinetic energy 294.35397144
|
||
|
|
One electron energy -820.87851446
|
||
|
|
Two electron energy 313.22989216
|
||
|
|
Virial ratio 2.00148453
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
||
|
|
|
||
|
|
Results for state 1.2
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.2 Energy -294.703500735803
|
||
|
|
Nuclear energy 212.85767471
|
||
|
|
Kinetic energy 294.33976886
|
||
|
|
One electron energy -821.22271314
|
||
|
|
Two electron energy 313.66153770
|
||
|
|
Virial ratio 2.00123576
|
||
|
|
|
||
|
|
!MCSCF STATE 1.2 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 -15.64469 3 1 s 0.99928
|
||
|
|
2.1 2.00000 -11.33172 1 1 s 1.00036
|
||
|
|
3.1 2.00000 -1.42537 1 2 s 0.42966 3 2 s 0.73853
|
||
|
|
4.1 2.00000 -0.91513 1 2 s 0.60814 3 1 pz 0.63532 7 1 s 0.41444
|
||
|
|
5.1 2.00000 -0.63030 1 1 pz 0.61983 3 1 py 0.26139 3 1 pz -0.55099 7 1 s 0.69691
|
||
|
|
7 3 s -0.36545
|
||
|
|
6.1 1.99008 -0.66626 3 2 s 0.51191 3 1 py 0.61292 3 1 pz 0.38050
|
||
|
|
1.2 1.95456 -0.63716 1 1 px 0.43732 3 1 px 0.69338
|
||
|
|
2.2 0.10871 0.11718 1 1 px 0.91634 3 1 px -0.74167
|
||
|
|
1.3 2.00000 -15.64475 3 1 s 0.99931
|
||
|
|
2.3 2.00000 -1.32101 1 1 py 0.26405 3 2 s 0.87476 3 1 pz -0.25607
|
||
|
|
3.3 2.00000 -0.76209 1 1 py 0.51599 3 1 pz 0.81491
|
||
|
|
4.3 1.98401 -0.56536 3 2 s 0.25664 3 1 py 0.82486 3 1 pz 0.29691
|
||
|
|
1.4 1.88922 -0.48866 3 1 px 0.87480
|
||
|
|
1.5 2.00000 -15.64388 3 1 s 0.99923
|
||
|
|
2.5 2.00000 -11.33179 1 1 s 1.00077
|
||
|
|
3.5 2.00000 -1.18014 1 2 s 0.70876 3 2 s 0.59735 3 1 py -0.25518
|
||
|
|
4.5 2.00000 -0.69096 1 1 pz 0.67656 3 2 s -0.33477 7 1 s 0.78401 7 3 s -0.45471
|
||
|
|
5.5 1.96631 -0.50413 1 2 s -0.40803 3 2 s 0.61391 3 4 s 0.32909 3 5 s 0.58770
|
||
|
|
3 1 pz 0.25660 3 1 py 0.67839
|
||
|
|
1.6 1.90652 -0.43018 1 1 px 0.68518 3 1 px 0.58022
|
||
|
|
2.6 0.07477 0.31527 1 1 px -0.74396 3 1 px 1.08601
|
||
|
|
1.7 2.00000 -15.64389 3 1 s 0.99841
|
||
|
|
2.7 2.00000 -1.01454 1 1 py 0.52286 3 2 s 0.79154 3 1 pz 0.29861 3 3 pz -0.28005
|
||
|
|
3.7 1.54832 -0.34443 1 1 py -0.46308 3 2 s 0.41273 3 5 s 0.30164 3 1 py 0.87928
|
||
|
|
1.8 0.57749 -0.04285 3 1 px 1.05292
|
||
|
|
|
||
|
|
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 0.92354470
|
||
|
|
2 20 2 0 2 20 2 2 -0.17682651
|
||
|
|
2 22 2 2 2 00 2 0 -0.12890836
|
||
|
|
2 2b 2 a 2 b0 2 a 0.11170400
|
||
|
|
2 2a 2 b 2 a0 2 b 0.11170400
|
||
|
|
2 2b 2 a 2 a0 2 b -0.07921748
|
||
|
|
2 2a 2 b 2 b0 2 a -0.07921748
|
||
|
|
2 b0 2 a 2 2b 2 a 0.07560441
|
||
|
|
2 a0 2 b 2 2a 2 b 0.07560441
|
||
|
|
2 ab 2 2 2 ba 2 0 -0.06519218
|
||
|
|
2 ba 2 2 2 ab 2 0 -0.06519218
|
||
|
|
2 20 2 2 2 00 2 2 -0.05647165
|
||
|
|
2 b0 2 a 2 2a 2 b -0.05426054
|
||
|
|
2 a0 2 b 2 2b 2 a -0.05426054
|
||
|
|
|
||
|
|
Energy: -294.79094760
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2 20 2 2 2 20 a a 0.90438620
|
||
|
|
2 20 2 2 a 2a 2 0 0.15912565
|
||
|
|
2 20 a a 2 20 2 2 -0.15196094
|
||
|
|
2 22 2 2 2 00 a a -0.10720082
|
||
|
|
2 2b 2 a a 20 2 a 0.10408182
|
||
|
|
2 20 2 2 2 aa a b 0.09401254
|
||
|
|
2 2a 2 b a 20 2 a -0.09293776
|
||
|
|
a 2a 2 2 2 20 2 0 -0.08216236
|
||
|
|
2 aa 2 2 2 20 a b -0.07385977
|
||
|
|
2 2a 2 b 2 a0 a 2 0.06718100
|
||
|
|
2 ab 2 2 2 20 a a 0.06245665
|
||
|
|
2 ab 2 2 2 ba a a -0.06065388
|
||
|
|
a 20 2 a 2 2b 2 a 0.05733302
|
||
|
|
2 2b 2 a 2 2a a 0 0.05598536
|
||
|
|
2 2b 2 a 2 a0 a 2 -0.05565103
|
||
|
|
2 20 2 2 a a0 2 2 -0.05528639
|
||
|
|
2 20 2 2 2 ba a a -0.05461773
|
||
|
|
2 ba 2 2 2 ab a a -0.05338437
|
||
|
|
2 20 2 2 2 02 a a -0.05173466
|
||
|
|
2 a0 2 b 2 2a a 2 0.05075686
|
||
|
|
2 20 2 2 2 ab a a -0.05015912
|
||
|
|
|
||
|
|
Energy: -294.70350074
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 28.58 3.54 24.92 0.01
|
||
|
|
REAL TIME * 32.23 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= 0.30
|
||
|
|
|
||
|
|
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: 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 -294.79094760
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.65D-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= 0.12D+00 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 212.85767471
|
||
|
|
Core energy: -348.34725309
|
||
|
|
Zeroth-order valence energy: -23.30058280
|
||
|
|
Zeroth-order total energy: -158.79016118
|
||
|
|
First-order energy: -136.00078642
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.66 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07512003 -0.02253601 -294.81348360 -0.02253601 -0.92994287 0.75D-01 0.17D+00 4.95
|
||
|
|
2 1 1 1.24315488 -1.00492419 -295.79587179 -0.98238818 0.00075270 0.16D-03 0.17D-03 13.74
|
||
|
|
3 1 1 1.24355222 -1.00593539 -295.79688299 -0.00101120 -0.00077627 0.25D-05 0.38D-06 22.54
|
||
|
|
4 1 1 1.24360146 -1.00595649 -295.79690409 -0.00002110 0.00000470 0.23D-07 0.82D-08 31.32
|
||
|
|
5 1 1 1.24360425 -1.00595740 -295.79690500 -0.00000091 -0.00000577 0.40D-09 0.68D-10 40.03
|
||
|
|
6 1 1 1.24360456 -1.00595749 -295.79690508 -0.00000009 0.00000004 0.69D-11 0.13D-11 48.78
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.24360456 -0.93287612 -295.72382372
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00412708 0.00185814
|
||
|
|
Space S -0.19179886 0.07496658
|
||
|
|
Space P -0.73695018 0.16677984
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.9%
|
||
|
|
S 16.1% 14.3%
|
||
|
|
P 0.3% 58.1% 0.5%
|
||
|
|
|
||
|
|
Initialization: 5.4%
|
||
|
|
Other: 2.5%
|
||
|
|
|
||
|
|
Total CPU: 48.8 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00185814 gnorms= 0.07496658 gnormp= 0.16677984 gnorm= 1.24360456
|
||
|
|
ecorri= -0.00412708 ecorrs= -0.19179886 ecorrp= -0.73695018 ecorr= -1.00595749
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222220222222220220 0.9235447
|
||
|
|
22222/222\222/022\ 0.1909217
|
||
|
|
222220222022220222 -0.1768261
|
||
|
|
2222/0222\2222/22\ 0.1298653
|
||
|
|
222222222222200220 -0.1289087
|
||
|
|
2222/\2222222/\220 0.0832810
|
||
|
|
2222//2222222\\220 0.0815843
|
||
|
|
222220222222200222 -0.0564706
|
||
|
|
22222/222/222\022\ -0.0562677
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00185814 -0.00412707 0.99705663
|
||
|
|
Singles 0.07496658 -0.19179882 -0.41364867
|
||
|
|
Pairs 0.16677984 -0.73695015 -1.58936545
|
||
|
|
Total 1.24360456 -0.93287604 -1.00595749
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -294.79094760
|
||
|
|
Nuclear energy 212.85767471
|
||
|
|
Kinetic energy 295.01389179
|
||
|
|
One electron energy -820.50014337
|
||
|
|
Two electron energy 311.84556358
|
||
|
|
Virial quotient -1.00265416
|
||
|
|
Correlation energy -1.00595749
|
||
|
|
!RSPT2 STATE 1.1 Energy -295.796905084318
|
||
|
|
|
||
|
|
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> -295.604385232317
|
||
|
|
|
||
|
|
Correlation energy -1.01159474
|
||
|
|
!RSPT3 STATE 1.1 Energy -295.802542336623
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 552.75 524.17 3.54 24.92 0.01
|
||
|
|
REAL TIME * 561.99 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= 0.30
|
||
|
|
|
||
|
|
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: 2 Triplet
|
||
|
|
Number of electrons: 42
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 90
|
||
|
|
|
||
|
|
Reference space: 350 conf 870 CSFs
|
||
|
|
N elec internal: 36126 conf 140454 CSFs
|
||
|
|
N-1 el internal: 75260 conf 650084 CSFs
|
||
|
|
N-2 el internal: 40780 conf 679513 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: 9
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -294.70350074
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.41D-01
|
||
|
|
Number of N-2 electron functions: 324
|
||
|
|
Number of N-1 electron functions: 650084
|
||
|
|
|
||
|
|
Number of internal configurations: 17628
|
||
|
|
Number of singly external configurations: 24148958
|
||
|
|
Number of doubly external configurations: 1820790
|
||
|
|
Total number of contracted configurations: 25987376
|
||
|
|
Total number of uncontracted configurations: 3899178583
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.12D+00 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 212.85767471
|
||
|
|
Core energy: -348.34725309
|
||
|
|
Zeroth-order valence energy: -22.47626934
|
||
|
|
Zeroth-order total energy: -157.96584772
|
||
|
|
First-order energy: -136.73765301
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:16343190 words, CPU-Time: 0.91 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.09951337 -0.02985401 -294.73335475 -0.02985401 -0.96605535 0.10D+00 0.17D+00 5.03
|
||
|
|
2 1 1 1.26776930 -1.04436819 -295.74786892 -1.01451418 0.00215170 0.33D-03 0.18D-03 21.21
|
||
|
|
3 1 1 1.26714670 -1.04533690 -295.74883763 -0.00096871 -0.00099145 0.51D-05 0.51D-06 37.38
|
||
|
|
4 1 1 1.26722213 -1.04536958 -295.74887032 -0.00003268 0.00002220 0.76D-07 0.11D-07 53.53
|
||
|
|
5 1 1 1.26722722 -1.04537126 -295.74887199 -0.00000168 -0.00000935 0.20D-08 0.11D-09 69.67
|
||
|
|
6 1 1 1.26722762 -1.04537137 -295.74887211 -0.00000012 0.00000032 0.60D-10 0.28D-11 85.82
|
||
|
|
7 1 1 1.26722774 -1.04537141 -295.74887215 -0.00000003 -0.00000014 0.23D-11 0.57D-13 101.94
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.26722774 -0.96520309 -295.66870382
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00386084 0.00209237
|
||
|
|
Space S -0.22731551 0.09822460
|
||
|
|
Space P -0.73402674 0.16691076
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.2%
|
||
|
|
S 13.6% 22.4%
|
||
|
|
P 0.2% 57.9% 0.3%
|
||
|
|
|
||
|
|
Initialization: 1.4%
|
||
|
|
Other: 2.1%
|
||
|
|
|
||
|
|
Total CPU: 101.9 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00209237 gnorms= 0.09822460 gnormp= 0.16691076 gnorm= 1.26722774
|
||
|
|
ecorri= -0.00386084 ecorrs= -0.22731551 ecorrp= -0.73402674 ecorr= -1.04537141
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222202222222202// 0.9043862
|
||
|
|
222220222222/2/220 0.1591262
|
||
|
|
22222022//22220222 -0.1519607
|
||
|
|
22222/222\22/2022/ -0.1393134
|
||
|
|
2222202222222//2/\ 0.1085560
|
||
|
|
2222222222222002// -0.1072015
|
||
|
|
22222/222\222/02/2 0.0868557
|
||
|
|
2222//2222222202/\ -0.0852856
|
||
|
|
222/2/222222220220 -0.0821624
|
||
|
|
2222//2222222\\2// 0.0813199
|
||
|
|
2222/\2222222/\2// 0.0667715
|
||
|
|
2222/0222\2222/2/2 0.0633848
|
||
|
|
222/20222/2222\22/ 0.0595586
|
||
|
|
222220222222//0222 -0.0552861
|
||
|
|
2222202222222022// -0.0517342
|
||
|
|
2222202222222//2\/ 0.0515639
|
||
|
|
22222/222\22///22\ -0.0509926
|
||
|
|
22222/222\2222/2/0 -0.0509089
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00209237 -0.00386084 1.03700837
|
||
|
|
Singles 0.09822460 -0.22731551 -0.49239199
|
||
|
|
Pairs 0.16691076 -0.73402674 -1.58998779
|
||
|
|
Total 1.26722774 -0.96520309 -1.04537141
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -294.70350074
|
||
|
|
Nuclear energy 212.85767471
|
||
|
|
Kinetic energy 294.95159934
|
||
|
|
One electron energy -820.63773315
|
||
|
|
Two electron energy 312.03118630
|
||
|
|
Virial quotient -1.00270306
|
||
|
|
Correlation energy -1.04537141
|
||
|
|
!RSPT2 STATE 1.2 Energy -295.748872145106
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -295.514770215704
|
||
|
|
|
||
|
|
Correlation energy -1.02806320
|
||
|
|
!RSPT3 STATE 1.2 Energy -295.731563933078
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 1441.07 888.32 524.17 3.54 24.92 0.01
|
||
|
|
REAL TIME * 1462.53 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= 0.30
|
||
|
|
|
||
|
|
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: 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 -294.79094760
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.65D-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= 0.12D+00 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 212.85767471
|
||
|
|
Core energy: -348.34725309
|
||
|
|
Zeroth-order valence energy: -15.94492186
|
||
|
|
Zeroth-order total energy: -151.43450024
|
||
|
|
First-order energy: -143.35644736
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.79 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07023102 -0.02106931 -294.81201690 -0.02106931 -0.92329319 0.70D-01 0.17D+00 3.79
|
||
|
|
2 1 1 1.23721529 -0.99648524 -295.78743283 -0.97541593 0.00074623 0.14D-03 0.15D-03 12.60
|
||
|
|
3 1 1 1.23756675 -0.99741451 -295.78836211 -0.00092927 -0.00071347 0.20D-05 0.33D-06 21.39
|
||
|
|
4 1 1 1.23761320 -0.99743387 -295.78838147 -0.00001936 0.00000430 0.16D-07 0.65D-08 30.22
|
||
|
|
5 1 1 1.23761521 -0.99743453 -295.78838212 -0.00000066 -0.00000492 0.25D-09 0.50D-10 39.02
|
||
|
|
6 1 1 1.23761548 -0.99743460 -295.78838220 -0.00000008 0.00000004 0.38D-11 0.89D-12 47.85
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.23761548 -0.92614996 -295.71709756
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00399932 0.00172944
|
||
|
|
Space S -0.18668963 0.07004606
|
||
|
|
Space P -0.73546101 0.16583998
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 3.3%
|
||
|
|
S 16.7% 14.7%
|
||
|
|
P 0.3% 59.2% 0.5%
|
||
|
|
|
||
|
|
Initialization: 2.6%
|
||
|
|
Other: 2.7%
|
||
|
|
|
||
|
|
Total CPU: 47.8 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00172944 gnorms= 0.07004606 gnormp= 0.16583998 gnorm= 1.23761548
|
||
|
|
ecorri= -0.00399932 ecorrs= -0.18668963 ecorrp= -0.73546101 ecorr= -0.99743460
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222220222222220220 0.9235447
|
||
|
|
22222/222\222/022\ 0.1909217
|
||
|
|
222220222022220222 -0.1768261
|
||
|
|
2222/0222\2222/22\ 0.1298653
|
||
|
|
222222222222200220 -0.1289087
|
||
|
|
2222/\2222222/\220 0.0832810
|
||
|
|
2222//2222222\\220 0.0815843
|
||
|
|
222220222222200222 -0.0564706
|
||
|
|
22222/222/222\022\ -0.0562677
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00172944 -0.00399932 0.98882025
|
||
|
|
Singles 0.07004606 -0.18668960 -0.40211777
|
||
|
|
Pairs 0.16583998 -0.73546098 -1.58413708
|
||
|
|
Total 1.23761548 -0.92614990 -0.99743460
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -294.79094760
|
||
|
|
Nuclear energy 212.85767471
|
||
|
|
Kinetic energy 295.00463363
|
||
|
|
One electron energy -820.49140513
|
||
|
|
Two electron energy 311.84534822
|
||
|
|
Virial quotient -1.00265673
|
||
|
|
Correlation energy -0.99743460
|
||
|
|
!RSPT2 STATE 1.1 Energy -295.788382198925
|
||
|
|
|
||
|
|
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> -295.608718468300
|
||
|
|
|
||
|
|
Correlation energy -1.01208588
|
||
|
|
!RSPT3 STATE 1.1 Energy -295.803033473345
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 1965.35 524.28 888.32 524.17 3.54 24.92 0.01
|
||
|
|
REAL TIME * 1992.27 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= 0.30
|
||
|
|
|
||
|
|
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: 2 Triplet
|
||
|
|
Number of electrons: 42
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 90
|
||
|
|
|
||
|
|
Reference space: 350 conf 870 CSFs
|
||
|
|
N elec internal: 36126 conf 140454 CSFs
|
||
|
|
N-1 el internal: 75260 conf 650084 CSFs
|
||
|
|
N-2 el internal: 40780 conf 679513 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: 9
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -294.70350074
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.41D-01
|
||
|
|
Number of N-2 electron functions: 324
|
||
|
|
Number of N-1 electron functions: 650084
|
||
|
|
|
||
|
|
Number of internal configurations: 17628
|
||
|
|
Number of singly external configurations: 24148958
|
||
|
|
Number of doubly external configurations: 1820790
|
||
|
|
Total number of contracted configurations: 25987376
|
||
|
|
Total number of uncontracted configurations: 3899178583
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.12D+00 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 212.85767471
|
||
|
|
Core energy: -348.34725309
|
||
|
|
Zeroth-order valence energy: -15.35245262
|
||
|
|
Zeroth-order total energy: -150.84203100
|
||
|
|
First-order energy: -143.86146973
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:16343190 words, CPU-Time: 0.85 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.08534064 -0.02560219 -294.72910293 -0.02560219 -0.94835198 0.85D-01 0.17D+00 4.77
|
||
|
|
2 1 1 1.25091270 -1.02177631 -295.72527704 -0.99617412 0.00193957 0.23D-03 0.15D-03 20.80
|
||
|
|
3 1 1 1.25016127 -1.02253030 -295.72603104 -0.00075399 -0.00083270 0.30D-05 0.39D-06 36.83
|
||
|
|
4 1 1 1.25022861 -1.02255773 -295.72605847 -0.00002743 0.00001691 0.33D-07 0.74D-08 52.96
|
||
|
|
5 1 1 1.25023091 -1.02255851 -295.72605924 -0.00000078 -0.00000663 0.64D-09 0.63D-10 69.02
|
||
|
|
6 1 1 1.25023124 -1.02255860 -295.72605934 -0.00000010 0.00000020 0.14D-10 0.12D-11 85.03
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.25023124 -0.94748923 -295.65098997
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00356380 0.00172845
|
||
|
|
Space S -0.21438713 0.08425368
|
||
|
|
Space P -0.72953830 0.16424911
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.4%
|
||
|
|
S 13.7% 22.2%
|
||
|
|
P 0.2% 57.6% 0.3%
|
||
|
|
|
||
|
|
Initialization: 1.6%
|
||
|
|
Other: 2.0%
|
||
|
|
|
||
|
|
Total CPU: 85.0 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00172845 gnorms= 0.08425368 gnormp= 0.16424911 gnorm= 1.25023124
|
||
|
|
ecorri= -0.00356380 ecorrs= -0.21438713 ecorrp= -0.72953830 ecorr= -1.02255860
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222202222222202// 0.9043862
|
||
|
|
222220222222/2/220 0.1591262
|
||
|
|
22222022//22220222 -0.1519607
|
||
|
|
22222/222\22/2022/ -0.1393134
|
||
|
|
2222202222222//2/\ 0.1085560
|
||
|
|
2222222222222002// -0.1072015
|
||
|
|
22222/222\222/02/2 0.0868557
|
||
|
|
2222//2222222202/\ -0.0852856
|
||
|
|
222/2/222222220220 -0.0821624
|
||
|
|
2222//2222222\\2// 0.0813199
|
||
|
|
2222/\2222222/\2// 0.0667715
|
||
|
|
2222/0222\2222/2/2 0.0633848
|
||
|
|
222/20222/2222\22/ 0.0595586
|
||
|
|
222220222222//0222 -0.0552861
|
||
|
|
2222202222222022// -0.0517342
|
||
|
|
2222202222222//2\/ 0.0515639
|
||
|
|
22222/222\22///22\ -0.0509926
|
||
|
|
22222/222\2222/2/0 -0.0509089
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00172845 -0.00356380 1.01486619
|
||
|
|
Singles 0.08425368 -0.21438706 -0.46274588
|
||
|
|
Pairs 0.16424911 -0.72953828 -1.57467891
|
||
|
|
Total 1.25023124 -0.94748914 -1.02255860
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -294.70350074
|
||
|
|
Nuclear energy 212.85767471
|
||
|
|
Kinetic energy 294.94982188
|
||
|
|
One electron energy -820.67395598
|
||
|
|
Two electron energy 312.09022193
|
||
|
|
Virial quotient -1.00263176
|
||
|
|
Correlation energy -1.02255860
|
||
|
|
!RSPT2 STATE 1.2 Energy -295.726059338836
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -295.525903265495
|
||
|
|
|
||
|
|
Correlation energy -1.02819331
|
||
|
|
!RSPT3 STATE 1.2 Energy -295.731694045201
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 2808.09 842.74 524.28 888.32 524.17 3.54 24.92 0.01
|
||
|
|
REAL TIME * 2844.79 SEC
|
||
|
|
DISK USED * 3.19 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -295.731694045201
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-295.73169405 -295.80303347 -295.73156393 -295.80254234 -294.70350074
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|