1621 lines
75 KiB
Plaintext
1621 lines
75 KiB
Plaintext
|
|
||
|
|
Working directory : /state/partition1/1198687/molpro.7gTdMmUAU7/
|
||
|
|
Global scratch directory : /state/partition1/1198687/molpro.7gTdMmUAU7/
|
||
|
|
Wavefunction directory : /home/boggio/wfu/
|
||
|
|
Main file repository : /state/partition1/1198687/molpro.7gTdMmUAU7/
|
||
|
|
|
||
|
|
id : irsamc
|
||
|
|
|
||
|
|
Nodes nprocs
|
||
|
|
compute-15-0.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
|
||
|
|
***,methylenecyclopropene, CASPT3(4,5)/aug-cc-pVTZ S0 and 1A2 calculation
|
||
|
|
memory,2000,m
|
||
|
|
file,2,mcyclo_sa2cas5_avtz_a2.wfu
|
||
|
|
GEOMTYP=xyz
|
||
|
|
BOHR
|
||
|
|
GEOMETRY={
|
||
|
|
C 0.00000000 0.00000000 0.53512883
|
||
|
|
C 0.00000000 0.00000000 3.04739824
|
||
|
|
C 0.00000000 1.25042956 -1.88571561
|
||
|
|
C 0.00000000 -1.25042956 -1.88571561
|
||
|
|
H 0.00000000 2.96887531 -2.96270271
|
||
|
|
H 0.00000000 -2.96887531 -2.96270271
|
||
|
|
H 0.00000000 1.75335023 4.08608382
|
||
|
|
H 0.00000000 -1.75335023 4.08608382}
|
||
|
|
|
||
|
|
BASIS=AVTZ
|
||
|
|
|
||
|
|
INT
|
||
|
|
|
||
|
|
{MULTI
|
||
|
|
occ,8,3,5,1
|
||
|
|
closed,8,0,4,0
|
||
|
|
wf,28,1,0
|
||
|
|
wf,28,4,0
|
||
|
|
canonical
|
||
|
|
print,orbitals,civector}
|
||
|
|
|
||
|
|
{RS3,shift=0.3
|
||
|
|
wf,28,1,0}
|
||
|
|
|
||
|
|
{RS3,shift=0.3
|
||
|
|
wf,28,4,0}
|
||
|
|
|
||
|
|
{RS3,shift=0.3,ipea=0.25
|
||
|
|
wf,28,1,0}
|
||
|
|
|
||
|
|
{RS3,shift=0.3,ipea=0.25
|
||
|
|
wf,28,4,0}
|
||
|
|
Commands initialized (810), CPU time= 0.00 sec, 661 directives.
|
||
|
|
Default parameters read. Elapsed time= 0.11 sec
|
||
|
|
|
||
|
|
Checking input...
|
||
|
|
Passed
|
||
|
|
1
|
||
|
|
|
||
|
|
|
||
|
|
*** PROGRAM SYSTEM MOLPRO ***
|
||
|
|
Copyright, TTI GmbH Stuttgart, 2015
|
||
|
|
Version 2021.2 linked Jun 2 2021 16:00:59
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
LABEL * methylenecyclopropene, CASPT3(4,5)/aug-cc-pVTZ S0 and 1A2 calculation
|
||
|
|
64 bit serial version DATE: 08-Feb-22 TIME: 23:28:25
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
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 mcyclo_sa2cas5_avtz_a2.wfu assigned. Implementation=df Size= 24.80 MB
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RESTART
|
||
|
|
|
||
|
|
|
||
|
|
Reading variables from file 2
|
||
|
|
|
||
|
|
_AVOGAD = 0.60221367D+24 1/MOL
|
||
|
|
_BOLTZ = 0.00000000
|
||
|
|
_EV = 0.03674932
|
||
|
|
_ENULL = 0.00000000
|
||
|
|
_KJOULE = 0.00038088
|
||
|
|
_KJOULE/MOL = 0.00038088
|
||
|
|
_CM = 0.00000456
|
||
|
|
_CM-1 = 0.00000456
|
||
|
|
_DEB2SI = 0.00000000
|
||
|
|
_AMU2AU = 1822.88839000
|
||
|
|
_KCAL = 0.00159360
|
||
|
|
_KCAL/MOL = 0.00159360
|
||
|
|
_KELVIN = 0.00000317
|
||
|
|
_JOULE = 0.00000000
|
||
|
|
_HERTZ = 0.00000000
|
||
|
|
_HZ = 0.00000000
|
||
|
|
_PLANCK = 0.00000000
|
||
|
|
_TOA = 0.52917721
|
||
|
|
_TOANG = 0.52917721
|
||
|
|
_TOCM = 0.21947463D+06 CM-1
|
||
|
|
_TODEBYE = 2.54158000
|
||
|
|
_TOE = 0.00000000
|
||
|
|
_TOEV = 27.21138505
|
||
|
|
_TOHERTZ = 0.65796839D+16 HZ
|
||
|
|
_TOHZ = 0.65796839D+16 HZ
|
||
|
|
_TOK = 0.31577504D+06 K
|
||
|
|
_TOKCAL = 627.50960000
|
||
|
|
_TOKELVIN = 0.31577504D+06 K
|
||
|
|
_TOKJ = 2625.50000000
|
||
|
|
_TOKJOULE = 2625.50000000
|
||
|
|
_TOKG = 0.00000000
|
||
|
|
_ANG = 1.88972612
|
||
|
|
_ANGSTROM = 1.88972612
|
||
|
|
_FNUC = 0.00000000
|
||
|
|
_BASIS = AVTZ
|
||
|
|
_ZUNIT = BOHR
|
||
|
|
_NELEC = 28.00000000
|
||
|
|
_PROGRAM = NEVPT2
|
||
|
|
_DMX_SCF = 0.00000000
|
||
|
|
_DMY_SCF = 0.00000000
|
||
|
|
_DMZ_SCF = -0.96011231
|
||
|
|
_HOMO = 2.20000000
|
||
|
|
_EHOMO = -0.29702348
|
||
|
|
_LUMO = 9.10000000
|
||
|
|
_ELUMO = 0.02648191
|
||
|
|
_ENERGC = -154.14427366
|
||
|
|
_ENERGY = -154.14544226
|
||
|
|
_ENERGY_METHOD = NEVPT2
|
||
|
|
_ENERGY_BASIS = aug-cc-pVTZ
|
||
|
|
_ENUC = 96.06069849
|
||
|
|
_IPROC_MPP = 0.00000000
|
||
|
|
_IPROC_MPPX = 0.00000000
|
||
|
|
_ORBITAL = 2142.20000000
|
||
|
|
_STATUS = -1.00000000
|
||
|
|
_VERSION = 0.20190010D+07
|
||
|
|
_DATE = 10-Sep-19
|
||
|
|
_LASTORB = MCSCF
|
||
|
|
_MACHINE = 64 bit serial version
|
||
|
|
_OUTPUT = /home/boggio/METHYLENECYCLOPROPENE/molpro.xml
|
||
|
|
_PGROUP = C2v
|
||
|
|
_TIME = 16:16:39
|
||
|
|
_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) = -1.26071881 -1.26071881
|
||
|
|
_DMX_NUC(1:2) = 0.00000000 0.00000000
|
||
|
|
_DMY_NUC(1:2) = 0.00000000 0.00000000
|
||
|
|
_DMZ_NUC(1:2) = 1.11333732 1.11333732
|
||
|
|
_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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RESTART
|
||
|
|
CPU TIMES * 0.11 0.01
|
||
|
|
REAL TIME * 0.42 SEC
|
||
|
|
DISK USED * 36.28 MB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
SETTING GEOMTYP = XYZ
|
||
|
|
ZUNIT=BOHR
|
||
|
|
|
||
|
|
SETTING BASIS = AVTZ
|
||
|
|
|
||
|
|
|
||
|
|
Using spherical harmonics
|
||
|
|
|
||
|
|
Library entry C S aug-cc-pVTZ selected for orbital group 1
|
||
|
|
Library entry C P aug-cc-pVTZ selected for orbital group 1
|
||
|
|
Library entry C D aug-cc-pVTZ selected for orbital group 1
|
||
|
|
Library entry C F aug-cc-pVTZ selected for orbital group 1
|
||
|
|
Library entry H S aug-cc-pVTZ selected for orbital group 2
|
||
|
|
Library entry H P aug-cc-pVTZ selected for orbital group 2
|
||
|
|
Library entry H D aug-cc-pVTZ selected for orbital group 2
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
|
||
|
|
|
||
|
|
Geometry written to block 1 of record 700
|
||
|
|
|
||
|
|
|
||
|
|
Point group C2v
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
ATOMIC COORDINATES
|
||
|
|
|
||
|
|
NR ATOM CHARGE X Y Z
|
||
|
|
|
||
|
|
1 C 6.00 0.000000000 0.000000000 0.535128830
|
||
|
|
2 C 6.00 0.000000000 0.000000000 3.047398240
|
||
|
|
3 C 6.00 0.000000000 1.250429560 -1.885715610
|
||
|
|
4 C 6.00 0.000000000 -1.250429560 -1.885715610
|
||
|
|
5 H 1.00 0.000000000 2.968875310 -2.962702710
|
||
|
|
6 H 1.00 0.000000000 -2.968875310 -2.962702710
|
||
|
|
7 H 1.00 0.000000000 1.753350230 4.086083820
|
||
|
|
8 H 1.00 0.000000000 -1.753350230 4.086083820
|
||
|
|
|
||
|
|
Bond lengths in Bohr (Angstrom)
|
||
|
|
|
||
|
|
1-2 2.512269410 1-3 2.724713175 1-4 2.724713175 2-7 2.037916770 2-8 2.037916770
|
||
|
|
( 1.329435719) ( 1.441856119) ( 1.441856119) ( 1.078419113) ( 1.078419113)
|
||
|
|
|
||
|
|
3-4 2.500859120 3-5 2.028042655 4-6 2.028042655
|
||
|
|
( 1.323397654) ( 1.073193956) ( 1.073193956)
|
||
|
|
|
||
|
|
Bond angles
|
||
|
|
|
||
|
|
1-2-7 120.64252230 1-2-8 120.64252230 1-3-4 62.68246183 1-3-5 149.39379965
|
||
|
|
|
||
|
|
1-4-3 62.68246183 1-4-6 149.39379965 2-1-3 152.68246183 2-1-4 152.68246183
|
||
|
|
|
||
|
|
3-1-4 54.63507634 3-4-6 147.92373852 4-3-5 147.92373852 7-2-8 118.71495540
|
||
|
|
|
||
|
|
NUCLEAR CHARGE: 28
|
||
|
|
NUMBER OF PRIMITIVE AOS: 376
|
||
|
|
NUMBER OF SYMMETRY AOS: 332
|
||
|
|
NUMBER OF CONTRACTIONS: 276 ( 100A1 + 52B1 + 84B2 + 40A2 )
|
||
|
|
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
|
||
|
|
NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
|
||
|
|
NUMBER OF VALENCE ORBITALS: 20 ( 9A1 + 3B1 + 7B2 + 1A2 )
|
||
|
|
|
||
|
|
|
||
|
|
NUCLEAR REPULSION ENERGY 96.06069849
|
||
|
|
|
||
|
|
|
||
|
|
Eigenvalues of metric
|
||
|
|
|
||
|
|
1 0.926E-05 0.137E-04 0.258E-04 0.298E-04 0.840E-04 0.993E-04 0.471E-03 0.557E-03
|
||
|
|
2 0.816E-03 0.880E-03 0.341E-02 0.416E-02 0.628E-02 0.718E-02 0.130E-01 0.137E-01
|
||
|
|
3 0.828E-05 0.117E-04 0.152E-04 0.574E-04 0.897E-04 0.122E-03 0.217E-03 0.304E-03
|
||
|
|
4 0.574E-03 0.212E-02 0.417E-02 0.442E-02 0.669E-02 0.819E-02 0.121E-01 0.136E-01
|
||
|
|
|
||
|
|
|
||
|
|
Contracted 2-electron integrals neglected if value below 1.0D-12
|
||
|
|
AO integral compression algorithm 1 Integral accuracy 1.0D-12
|
||
|
|
|
||
|
|
1073.480 MB (compressed) written to integral file ( 58.7%)
|
||
|
|
|
||
|
|
|
||
|
|
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 187146411. BUFFER LENGTH: 32768
|
||
|
|
NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999059 RECORD LENGTH: 524288
|
||
|
|
|
||
|
|
Memory used in sort: 16.56 MW
|
||
|
|
|
||
|
|
SORT1 READ 228520272. AND WROTE 181974930. INTEGRALS IN 526 RECORDS. CPU TIME: 2.79 SEC, REAL TIME: 3.59 SEC
|
||
|
|
SORT2 READ 181974930. AND WROTE 187146411. INTEGRALS IN 4095 RECORDS. CPU TIME: 1.87 SEC, REAL TIME: 2.34 SEC
|
||
|
|
|
||
|
|
FILE SIZES: FILE 1: 1105.3 MBYTE, FILE 4: 2206.2 MBYTE, TOTAL: 3311.5 MBYTE
|
||
|
|
|
||
|
|
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 19 904.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL INT RESTART
|
||
|
|
CPU TIMES * 12.92 12.80 0.01
|
||
|
|
REAL TIME * 15.28 SEC
|
||
|
|
DISK USED * 3.11 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: 12 ( 8 0 4 0 )
|
||
|
|
Number of active orbitals: 5 ( 0 3 1 1 )
|
||
|
|
Number of external orbitals: 259 ( 92 49 79 39 )
|
||
|
|
|
||
|
|
State symmetry 1
|
||
|
|
|
||
|
|
Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1
|
||
|
|
Number of states: 1
|
||
|
|
Number of CSFs: 19 (28 determinants, 100 intermediate states)
|
||
|
|
|
||
|
|
State symmetry 2
|
||
|
|
|
||
|
|
Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=4
|
||
|
|
Number of states: 1
|
||
|
|
Number of CSFs: 11 (24 determinants, 100 intermediate states)
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Wavefunction dump at record 2140.2
|
||
|
|
|
||
|
|
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: 1321 ( 4 closed/active, 1052 closed/virtual, 0 active/active, 265 active/virtual )
|
||
|
|
Total number of variables: 1373
|
||
|
|
|
||
|
|
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 4 4 0 -153.66552906 -153.66552906 0.00000000 0.00000000 0.00000000 0.00000000 0.90E-08 1.40
|
||
|
|
|
||
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.27E-09)
|
||
|
|
Final energy: -153.66552906
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 1 1 s 0.99263
|
||
|
|
2.1 2.00000 0.00000 3 1 s 0.99229
|
||
|
|
3.1 2.00000 0.00000 2 1 s 1.00030
|
||
|
|
4.1 2.00000 0.00000 1 2 s 0.50755 1 4 s -0.36107 3 2 s 0.72825 3 1 py -0.31058
|
||
|
|
5.1 2.00000 0.00000 1 2 s 0.39102 1 1 pz 0.37806 2 2 s 0.70895 3 2 s -0.30506
|
||
|
|
7 1 s 0.35423
|
||
|
|
6.1 2.00000 0.00000 1 2 s 0.36212 3 2 s -0.37282 3 1 pz 0.50107 3 1 py -0.26937
|
||
|
|
5 1 s -0.59519 5 3 s 0.36589 7 1 s -0.28060
|
||
|
|
7.1 2.00000 0.00000 1 2 s -0.33013 1 1 pz -0.32459 2 1 pz 0.52835 3 1 py -0.47473
|
||
|
|
5 1 s -0.37110 5 3 s 0.26767 7 1 s 0.54985 7 3 s -0.30331
|
||
|
|
8.1 2.00000 0.00000 1 4 s 0.25035 1 1 pz -0.42391 2 1 pz 0.35522 3 1 pz 0.49472
|
||
|
|
3 1 py 0.66985 5 1 s 0.29587
|
||
|
|
1.2 1.00000 0.00000 1 1 px 0.47711 3 1 px 0.64504
|
||
|
|
2.2 1.00000 0.00000 1 1 px 0.32807 2 1 px 0.64993 3 1 px -0.48614
|
||
|
|
3.2 1.00000 0.00000 1 1 px -0.85104 2 1 px 0.81145 3 1 px 0.34911
|
||
|
|
1.3 2.00000 0.00000 3 1 s 1.00082
|
||
|
|
2.3 2.00000 0.00000 3 2 s 0.71830 3 4 s 0.33124 3 1 py 0.36842 5 1 s 0.65199
|
||
|
|
5 3 s -0.27288
|
||
|
|
3.3 2.00000 0.00000 1 1 py 0.31040 2 1 py 0.61272 5 1 s -0.25580 7 1 s 0.72615
|
||
|
|
7 3 s -0.51711
|
||
|
|
4.3 2.00000 0.00000 1 1 py 0.56417 2 1 py -0.29978 3 1 pz 0.58307 5 1 s -0.40652
|
||
|
|
5 3 s 0.26645 7 1 s -0.47320
|
||
|
|
5.3 1.00000 0.00000 1 4 py 0.39601 1 3 d1- 1.10035 2 4 py -1.01577 2 3 d1- 0.81191
|
||
|
|
3 4 s 1.53938 3 5 s 4.70026 3 3 pz 0.78441 3 4 py -2.07798
|
||
|
|
3 4 pz 1.50048 5 3 s 0.41361 5 4 s 3.33784 7 3 s -2.02026
|
||
|
|
7 4 s 2.04544 7 3 py 0.46148
|
||
|
|
1.4 1.00000 0.00000 3 1 px 1.21227
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 0 0 0.96179891
|
||
|
|
202 0 0 -0.13593700
|
||
|
|
020 0 2 -0.10430899
|
||
|
|
ba0 0 2 0.09478927
|
||
|
|
ab0 0 2 -0.09478927
|
||
|
|
200 0 2 -0.07427308
|
||
|
|
2ab 0 0 -0.06531202
|
||
|
|
2ba 0 0 0.06531202
|
||
|
|
ba2 0 0 -0.06223323
|
||
|
|
ab2 0 0 0.06223323
|
||
|
|
|
||
|
|
Energy: -153.76411407
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2b0 a 0 0.68764714
|
||
|
|
2a0 b 0 -0.68764714
|
||
|
|
20b a 0 0.09773886
|
||
|
|
20a b 0 -0.09773886
|
||
|
|
0b0 a 2 -0.06931491
|
||
|
|
0a0 b 2 0.06931491
|
||
|
|
aba b 0 0.05522874
|
||
|
|
bab a 0 0.05522874
|
||
|
|
|
||
|
|
Energy: -153.56694405
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -153.764114067662
|
||
|
|
Nuclear energy 96.06069849
|
||
|
|
Kinetic energy 154.02582360
|
||
|
|
One electron energy -397.15149190
|
||
|
|
Two electron energy 147.32667934
|
||
|
|
Virial ratio 1.99830087
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.74916581
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.90406483
|
||
|
|
|
||
|
|
Results for state 1.4
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.4 Energy -153.566944053499
|
||
|
|
Nuclear energy 96.06069849
|
||
|
|
Kinetic energy 153.02304212
|
||
|
|
One electron energy -391.49446641
|
||
|
|
Two electron energy 141.86682387
|
||
|
|
Virial ratio 2.00355438
|
||
|
|
|
||
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.63411255
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.61164778
|
||
|
|
|
||
|
|
State-averaged charge density matrix saved on record 2140.2 (density set 1)
|
||
|
|
|
||
|
|
Expectation values: (only non-zero values are shown)
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.749165806444 au = -1.904064830341 Debye
|
||
|
|
!MCSCF expec <1.4|DMZ|1.4> 0.634112554000 au = 1.611647784995 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -11.33384 1 1 s 0.99263
|
||
|
|
2.1 2.00000 -11.32847 3 1 s 0.99229
|
||
|
|
3.1 2.00000 -11.27336 2 1 s 1.00030
|
||
|
|
4.1 2.00000 -1.26005 1 2 s 0.50755 1 4 s -0.36107 3 2 s 0.72825 3 1 py -0.31058
|
||
|
|
5.1 2.00000 -1.04289 1 2 s 0.39102 1 1 pz 0.37806 2 2 s 0.70895 3 2 s -0.30506
|
||
|
|
7 1 s 0.35423
|
||
|
|
6.1 2.00000 -0.80792 1 2 s 0.36212 3 2 s -0.37282 3 1 pz 0.50107 3 1 py -0.26937
|
||
|
|
5 1 s -0.59519 5 3 s 0.36589 7 1 s -0.28060
|
||
|
|
7.1 2.00000 -0.72225 1 2 s -0.33013 1 1 pz -0.32459 2 1 pz 0.52835 3 1 py -0.47473
|
||
|
|
5 1 s -0.37110 5 3 s 0.26767 7 1 s 0.54985 7 3 s -0.30331
|
||
|
|
8.1 2.00000 -0.58362 1 4 s 0.25035 1 1 pz -0.42391 2 1 pz 0.35522 3 1 pz 0.49472
|
||
|
|
3 1 py 0.66985 5 1 s 0.29587
|
||
|
|
1.2 1.94564 -0.54746 1 1 px 0.47711 3 1 px 0.64504
|
||
|
|
2.2 1.44735 -0.28066 1 1 px 0.32807 2 1 px 0.64993 3 1 px -0.48614
|
||
|
|
3.2 0.05673 0.22480 1 1 px -0.85104 2 1 px 0.81145 3 1 px 0.34911
|
||
|
|
1.3 2.00000 -11.32675 3 1 s 1.00082
|
||
|
|
2.3 2.00000 -0.84368 3 2 s 0.71830 3 4 s 0.33124 3 1 py 0.36842 5 1 s 0.65199
|
||
|
|
5 3 s -0.27288
|
||
|
|
3.3 2.00000 -0.65343 1 1 py 0.31040 2 1 py 0.61272 5 1 s -0.25580 7 1 s 0.72615
|
||
|
|
7 3 s -0.51711
|
||
|
|
4.3 2.00000 -0.49782 1 1 py 0.56417 2 1 py -0.29978 3 1 pz 0.58307 5 1 s -0.40652
|
||
|
|
5 3 s 0.26645 7 1 s -0.47320
|
||
|
|
5.3 0.50000 0.01625 1 4 py 0.39601 1 3 d1- 1.10035 2 4 py -1.01577 2 3 d1- 0.81191
|
||
|
|
3 4 s 1.53938 3 5 s 4.70026 3 3 pz 0.78441 3 4 py -2.07798
|
||
|
|
3 4 pz 1.50048 5 3 s 0.41361 5 4 s 3.33784 7 3 s -2.02026
|
||
|
|
7 4 s 2.04544 7 3 py 0.46148
|
||
|
|
1.4 0.05028 0.16664 3 1 px 1.21227
|
||
|
|
|
||
|
|
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
|
||
|
|
|
||
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 0 0 0.96179891
|
||
|
|
202 0 0 -0.13593700
|
||
|
|
020 0 2 -0.10430898
|
||
|
|
ba0 0 2 0.09478927
|
||
|
|
ab0 0 2 -0.09478927
|
||
|
|
200 0 2 -0.07427308
|
||
|
|
2ab 0 0 -0.06531202
|
||
|
|
2ba 0 0 0.06531202
|
||
|
|
ba2 0 0 -0.06223323
|
||
|
|
ab2 0 0 0.06223323
|
||
|
|
|
||
|
|
Energy: -153.76411407
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2b0 a 0 0.68764714
|
||
|
|
2a0 b 0 -0.68764714
|
||
|
|
20a b 0 -0.09773886
|
||
|
|
20b a 0 0.09773886
|
||
|
|
0a0 b 2 0.06931491
|
||
|
|
0b0 a 2 -0.06931491
|
||
|
|
bab a 0 0.05522874
|
||
|
|
aba b 0 0.05522874
|
||
|
|
|
||
|
|
Energy: -153.56694405
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 939.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
||
|
|
CPU TIMES * 15.49 2.56 12.80 0.01
|
||
|
|
REAL TIME * 18.07 SEC
|
||
|
|
DISK USED * 3.11 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: 28
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 14
|
||
|
|
|
||
|
|
Reference space: 19 conf 19 CSFs
|
||
|
|
N elec internal: 2073 conf 3710 CSFs
|
||
|
|
N-1 el internal: 1974 conf 4904 CSFs
|
||
|
|
N-2 el internal: 915 conf 2669 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 20
|
||
|
|
Maximum number of open shell orbitals in reference space: 2
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
||
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
||
|
|
Number of active orbitals: 5 ( 0 3 1 1 )
|
||
|
|
Number of external orbitals: 259 ( 92 49 79 39 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 1.08 sec, npass= 1 Memory used: 2.06 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 2
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -153.76411407
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-05
|
||
|
|
Number of N-2 electron functions: 164
|
||
|
|
Number of N-1 electron functions: 4904
|
||
|
|
|
||
|
|
Number of internal configurations: 1019
|
||
|
|
Number of singly external configurations: 287921
|
||
|
|
Number of doubly external configurations: 1401355
|
||
|
|
Total number of contracted configurations: 1690295
|
||
|
|
Total number of uncontracted configurations: 24235722
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.23D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 96.06069849
|
||
|
|
Core energy: -176.53225497
|
||
|
|
Zeroth-order valence energy: -12.73200679
|
||
|
|
Zeroth-order total energy: -93.20356327
|
||
|
|
First-order energy: -60.56055080
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 611168 words, CPU-Time: 0.01 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 270688 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 1.04378696 -0.01313609 -153.77725016 -0.01313609 -0.55794145 0.44D-01 0.12D+00 1.63
|
||
|
|
2 1 1 1.16432793 -0.59198074 -154.35609481 -0.57884465 0.00338104 0.47D-03 0.47D-03 1.78
|
||
|
|
3 1 1 1.15637118 -0.59135429 -154.35546836 0.00062645 -0.00093939 0.88D-05 0.48D-05 1.94
|
||
|
|
4 1 1 1.15693677 -0.59154556 -154.35565963 -0.00019127 0.00008799 0.18D-06 0.10D-06 2.10
|
||
|
|
5 1 1 1.15689386 -0.59153308 -154.35564715 0.00001248 -0.00001365 0.42D-08 0.21D-08 2.26
|
||
|
|
6 1 1 1.15689978 -0.59153486 -154.35564893 -0.00000178 0.00000168 0.11D-09 0.56D-10 2.42
|
||
|
|
7 1 1 1.15689909 -0.59153465 -154.35564872 0.00000021 -0.00000025 0.31D-11 0.15D-11 2.58
|
||
|
|
8 1 1 1.15689920 -0.59153468 -154.35564875 -0.00000003 0.00000003 0.94D-13 0.47D-13 2.74
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.15689920 -0.54446492 -154.30857899
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00308355 0.00148475
|
||
|
|
Space S -0.09520424 0.03960877
|
||
|
|
Space P -0.44617713 0.11580568
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.5%
|
||
|
|
S 5.8% 2.6%
|
||
|
|
P 0.4% 21.5% 8.0%
|
||
|
|
|
||
|
|
Initialization: 56.9%
|
||
|
|
Other: 3.3%
|
||
|
|
|
||
|
|
Total CPU: 2.7 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00148475 gnorms= 0.03960877 gnormp= 0.11580568 gnorm= 1.15689920
|
||
|
|
ecorri= -0.00308355 ecorrs= -0.09520424 ecorrp= -0.44617713 ecorr= -0.59153468
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222022200 0.9617989
|
||
|
|
2222220222200 -0.1359369
|
||
|
|
22222/\022202 -0.1340523
|
||
|
|
2222202022202 -0.1043090
|
||
|
|
222222/\22200 -0.0923651
|
||
|
|
22222/\222200 0.0880111
|
||
|
|
2222220022202 -0.0742731
|
||
|
|
|
||
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
||
|
|
=====================================================================
|
||
|
|
|
||
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
||
|
|
|
||
|
|
50 1.4 1.4 8.2 8.2 1 1 1 0.27371492
|
||
|
|
49 5.3 5.3 8.2 8.2 1 1 1 -0.23646775
|
||
|
|
50 1.4 1.4 15.2 15.2 1 1 1 0.22007425
|
||
|
|
50 1.4 1.4 8.2 15.2 1 1 1 0.20891362
|
||
|
|
49 5.3 5.3 15.2 15.2 1 1 1 -0.18781638
|
||
|
|
50 1.4 1.4 11.2 11.2 1 1 1 0.18134977
|
||
|
|
49 5.3 5.3 8.2 15.2 1 1 1 -0.17949243
|
||
|
|
50 1.4 1.4 3.4 3.4 1 1 1 0.17664705
|
||
|
|
50 1.4 1.4 5.2 8.2 1 1 1 -0.17322002
|
||
|
|
50 1.4 1.4 17.1 17.1 1 1 1 0.15966341
|
||
|
|
49 5.3 5.3 11.2 11.2 1 1 1 -0.15421194
|
||
|
|
49 5.3 5.3 3.4 3.4 1 1 1 -0.15260008
|
||
|
|
49 5.3 5.3 5.2 8.2 1 1 1 0.14990549
|
||
|
|
50 1.4 1.4 11.2 15.2 1 1 1 -0.14610183
|
||
|
|
50 1.4 1.4 29.1 29.1 1 1 1 0.13889330
|
||
|
|
49 5.3 5.3 17.1 17.1 1 1 1 -0.13756118
|
||
|
|
50 1.4 1.4 4.2 8.2 1 1 1 0.13059424
|
||
|
|
50 1.4 1.4 20.1 20.1 1 1 1 0.13024972
|
||
|
|
50 1.4 1.4 8.2 11.2 1 1 1 -0.12736920
|
||
|
|
49 5.3 5.3 11.2 15.2 1 1 1 0.12500857
|
||
|
|
50 1.4 1.4 5.2 5.2 1 1 1 0.12297789
|
||
|
|
50 1.4 1.4 5.2 15.2 1 1 1 -0.11990505
|
||
|
|
50 1.4 1.4 20.2 20.2 1 1 1 0.11987231
|
||
|
|
50 1.4 1.4 31.1 31.1 1 1 1 0.11956218
|
||
|
|
49 5.3 5.3 29.1 29.1 1 1 1 -0.11911939
|
||
|
|
50 1.4 1.4 28.1 28.1 1 1 1 0.11857125
|
||
|
|
50 1.4 1.4 17.1 29.1 1 1 1 0.11855289
|
||
|
|
50 1.4 1.4 3.4 7.4 1 1 1 -0.11831372
|
||
|
|
50 1.4 1.4 3.4 6.4 1 1 1 0.11694254
|
||
|
|
49 5.3 5.3 4.2 8.2 1 1 1 -0.11248838
|
||
|
|
49 5.3 5.3 20.1 20.1 1 1 1 -0.11020092
|
||
|
|
49 5.3 5.3 8.2 11.2 1 1 1 0.10935635
|
||
|
|
49 5.3 5.3 5.2 5.2 1 1 1 -0.10673860
|
||
|
|
50 1.4 1.4 27.1 27.1 1 1 1 0.10642612
|
||
|
|
50 1.4 1.4 12.4 12.4 1 1 1 0.10542863
|
||
|
|
49 5.3 5.3 5.2 15.2 1 1 1 0.10309565
|
||
|
|
50 1.4 1.4 10.4 10.4 1 1 1 0.10267585
|
||
|
|
49 5.3 5.3 3.4 7.4 1 1 1 0.10210252
|
||
|
|
49 5.3 5.3 17.1 29.1 1 1 1 -0.10199717
|
||
|
|
49 5.3 5.3 31.1 31.1 1 1 1 -0.10182613
|
||
|
|
50 1.4 1.4 11.2 13.2 1 1 1 -0.10085386
|
||
|
|
49 5.3 5.3 3.4 6.4 1 1 1 -0.10075739
|
||
|
|
49 5.3 5.3 20.2 20.2 1 1 1 -0.10073533
|
||
|
|
49 5.3 5.3 28.1 28.1 1 1 1 -0.10053459
|
||
|
|
50 1.4 1.4 17.1 24.1 1 1 1 0.10052687
|
||
|
|
26 2.2 1.2 8.2 8.2 1 1 1 -0.10043067
|
||
|
|
50 1.4 1.4 4.2 15.2 1 1 1 0.09829793
|
||
|
|
50 1.4 1.4 14.2 14.2 1 1 1 0.09475159
|
||
|
|
50 1.4 1.4 7.4 7.4 1 1 1 0.09407418
|
||
|
|
50 1.4 1.4 3.4 10.4 1 1 1 0.09384351
|
||
|
|
50 1.4 1.4 4.2 11.2 1 1 1 -0.09322508
|
||
|
|
50 1.4 1.4 20.1 23.1 1 1 1 -0.09166500
|
||
|
|
50 1.4 1.4 13.2 15.2 1 1 1 0.09050025
|
||
|
|
50 1.4 1.4 4.2 5.2 1 1 1 -0.09045868
|
||
|
|
49 5.3 5.3 27.1 27.1 1 1 1 -0.08997115
|
||
|
|
50 1.4 1.4 6.4 6.4 1 1 1 0.08985364
|
||
|
|
49 5.3 5.3 12.4 12.4 1 1 1 -0.08958794
|
||
|
|
50 1.4 1.4 6.4 7.4 1 1 1 -0.08946218
|
||
|
|
49 5.3 5.3 10.4 10.4 1 1 1 -0.08799806
|
||
|
|
50 1.4 1.4 8.2 14.2 1 1 1 0.08713974
|
||
|
|
50 1.4 1.4 17.1 19.1 1 1 1 0.08711432
|
||
|
|
49 5.3 5.3 17.1 24.1 1 1 1 -0.08675122
|
||
|
|
50 1.4 1.4 43.1 43.1 1 1 1 0.08588100
|
||
|
|
50 1.4 1.4 4.2 4.2 1 1 1 0.08564686
|
||
|
|
49 5.3 5.3 11.2 13.2 1 1 1 0.08543327
|
||
|
|
50 1.4 1.4 17.1 22.1 1 1 1 0.08502114
|
||
|
|
50 1.4 1.4 20.1 28.1 1 1 1 0.08463533
|
||
|
|
49 5.3 5.3 4.2 15.2 1 1 1 -0.08458811
|
||
|
|
50 1.4 1.4 3.4 12.4 1 1 1 -0.08395491
|
||
|
|
50 1.4 1.4 10.4 12.4 1 1 1 -0.08362357
|
||
|
|
50 1.4 1.4 17.1 31.1 1 1 1 -0.08335958
|
||
|
|
50 1.4 1.4 6.2 11.2 1 1 1 0.08307305
|
||
|
|
50 1.4 1.4 5.2 11.2 1 1 1 0.08300639
|
||
|
|
26 2.2 1.2 15.2 15.2 1 1 1 -0.08269233
|
||
|
|
50 1.4 1.4 17.1 27.1 1 1 1 0.08257542
|
||
|
|
50 1.4 1.4 29.1 31.1 1 1 1 -0.08146486
|
||
|
|
49 5.3 5.3 7.4 7.4 1 1 1 -0.08118519
|
||
|
|
50 1.4 1.4 22.1 29.1 1 1 1 0.08080293
|
||
|
|
49 5.3 5.3 3.4 10.4 1 1 1 -0.08068992
|
||
|
|
50 1.4 1.4 24.1 24.1 1 1 1 0.08062600
|
||
|
|
49 5.3 5.3 14.2 14.2 1 1 1 -0.08043395
|
||
|
|
50 1.4 1.4 12.3 12.3 1 1 1 0.08039791
|
||
|
|
50 1.4 1.4 22.1 31.1 1 1 1 -0.07964969
|
||
|
|
49 5.3 5.3 4.2 11.2 1 1 1 0.07947159
|
||
|
|
50 1.4 1.4 17.1 26.1 1 1 1 0.07933896
|
||
|
|
50 1.4 1.4 23.1 23.1 1 1 1 0.07899160
|
||
|
|
50 1.4 1.4 17.1 37.1 1 1 1 -0.07888050
|
||
|
|
50 1.4 1.4 37.1 37.1 1 1 1 0.07862093
|
||
|
|
50 1.4 1.4 13.2 13.2 1 1 1 0.07857196
|
||
|
|
50 1.4 1.4 26.1 31.1 1 1 1 -0.07847013
|
||
|
|
50 1.4 1.4 24.1 29.1 1 1 1 0.07827754
|
||
|
|
26 2.2 1.2 8.2 15.2 1 1 1 -0.07798262
|
||
|
|
49 5.3 5.3 13.2 15.2 1 1 1 -0.07790906
|
||
|
|
49 5.3 5.3 4.2 5.2 1 1 1 0.07783990
|
||
|
|
50 1.4 1.4 26.1 26.1 1 1 1 0.07763553
|
||
|
|
50 1.4 1.4 6.4 12.4 1 1 1 -0.07758439
|
||
|
|
49 5.3 5.3 20.1 23.1 1 1 1 0.07743366
|
||
|
|
49 5.3 5.3 6.4 6.4 1 1 1 -0.07713647
|
||
|
|
49 5.3 5.3 6.4 7.4 1 1 1 0.07701559
|
||
|
|
50 1.4 1.4 8.2 13.2 1 1 1 0.07681894
|
||
|
|
50 1.4 1.4 18.2 18.2 1 1 1 0.07677961
|
||
|
|
50 1.4 1.4 7.4 12.4 1 1 1 0.07634162
|
||
|
|
49 5.3 5.3 8.2 14.2 1 1 1 -0.07594453
|
||
|
|
50 1.4 1.4 20.1 27.1 1 1 1 -0.07590680
|
||
|
|
50 1.4 1.4 6.2 8.2 1 1 1 -0.07570755
|
||
|
|
49 5.3 5.3 17.1 19.1 1 1 1 -0.07506925
|
||
|
|
50 1.4 1.4 6.4 10.4 1 1 1 0.07492363
|
||
|
|
50 1.4 1.4 22.1 22.1 1 1 1 0.07381416
|
||
|
|
49 5.3 5.3 4.2 4.2 1 1 1 -0.07354236
|
||
|
|
49 5.3 5.3 17.1 22.1 1 1 1 -0.07340659
|
||
|
|
50 1.4 1.4 26.1 29.1 1 1 1 0.07291080
|
||
|
|
49 5.3 5.3 17.1 31.1 1 1 1 0.07282590
|
||
|
|
49 5.3 5.3 43.1 43.1 1 1 1 -0.07271902
|
||
|
|
50 1.4 1.4 6.2 15.2 1 1 1 -0.07270889
|
||
|
|
50 1.4 1.4 7.4 10.4 1 1 1 -0.07254080
|
||
|
|
29 3.2 1.2 8.2 8.2 1 1 1 0.07245674
|
||
|
|
49 5.3 5.3 3.4 12.4 1 1 1 0.07195545
|
||
|
|
50 1.4 1.4 19.1 29.1 1 1 1 0.07134445
|
||
|
|
49 5.3 5.3 10.4 12.4 1 1 1 0.07133169
|
||
|
|
49 5.3 5.3 5.2 11.2 1 1 1 -0.07130928
|
||
|
|
49 5.3 5.3 20.1 28.1 1 1 1 -0.07107711
|
||
|
|
49 5.3 5.3 29.1 31.1 1 1 1 0.07070748
|
||
|
|
49 5.3 5.3 17.1 27.1 1 1 1 -0.07063163
|
||
|
|
49 5.3 5.3 6.2 11.2 1 1 1 -0.07043952
|
||
|
|
31 3.2 2.2 8.2 8.2 1 1 1 0.07000464
|
||
|
|
49 5.3 5.3 22.1 29.1 1 1 1 -0.06940395
|
||
|
|
49 5.3 5.3 24.1 24.1 1 1 1 -0.06919918
|
||
|
|
49 5.3 5.3 22.1 31.1 1 1 1 0.06890171
|
||
|
|
49 5.3 5.3 12.3 12.3 1 1 1 -0.06872024
|
||
|
|
26 2.2 1.2 11.2 11.2 1 1 1 -0.06868497
|
||
|
|
49 5.3 5.3 17.1 26.1 1 1 1 -0.06848096
|
||
|
|
50 1.4 1.4 19.1 19.1 1 1 1 0.06832734
|
||
|
|
49 5.3 5.3 17.1 37.1 1 1 1 0.06809064
|
||
|
|
49 5.3 5.3 24.1 29.1 1 1 1 -0.06787636
|
||
|
|
49 5.3 5.3 37.1 37.1 1 1 1 -0.06760541
|
||
|
|
49 5.3 5.3 26.1 31.1 1 1 1 0.06755486
|
||
|
|
50 1.4 1.4 10.4 14.4 1 1 1 0.06754487
|
||
|
|
50 1.4 1.4 17.1 20.1 1 1 1 -0.06753496
|
||
|
|
50 1.4 1.4 25.2 25.2 1 1 1 0.06745867
|
||
|
|
50 1.4 1.4 24.1 27.1 1 1 1 0.06733491
|
||
|
|
50 1.4 1.4 14.1 20.1 1 1 1 -0.06701850
|
||
|
|
50 1.4 1.4 20.1 24.1 1 1 1 -0.06700179
|
||
|
|
50 1.4 1.4 12.4 14.4 1 1 1 -0.06677219
|
||
|
|
49 5.3 5.3 23.1 23.1 1 1 1 -0.06676763
|
||
|
|
26 2.2 1.2 3.4 3.4 1 1 1 -0.06659425
|
||
|
|
50 1.4 1.4 30.1 30.1 1 1 1 0.06625514
|
||
|
|
49 5.3 5.3 8.2 13.2 1 1 1 -0.06621563
|
||
|
|
49 5.3 5.3 6.4 12.4 1 1 1 0.06620384
|
||
|
|
50 1.4 1.4 29.1 37.1 1 1 1 -0.06619135
|
||
|
|
49 5.3 5.3 26.1 26.1 1 1 1 -0.06601021
|
||
|
|
50 1.4 1.4 3.4 5.4 1 1 1 0.06583225
|
||
|
|
49 5.3 5.3 7.4 12.4 1 1 1 -0.06551509
|
||
|
|
49 5.3 5.3 18.2 18.2 1 1 1 -0.06529584
|
||
|
|
50 1.4 1.4 29.1 43.1 1 1 1 0.06518074
|
||
|
|
49 5.3 5.3 6.2 8.2 1 1 1 0.06490053
|
||
|
|
49 5.3 5.3 13.2 13.2 1 1 1 -0.06477004
|
||
|
|
49 5.3 5.3 6.4 10.4 1 1 1 -0.06415439
|
||
|
|
50 1.4 1.4 15.2 23.2 1 1 1 0.06392999
|
||
|
|
49 5.3 5.3 22.1 22.1 1 1 1 -0.06367127
|
||
|
|
49 5.3 5.3 20.1 27.1 1 1 1 0.06337308
|
||
|
|
49 5.3 5.3 7.4 10.4 1 1 1 0.06239452
|
||
|
|
26 2.2 1.2 5.2 8.2 1 1 1 0.06233625
|
||
|
|
50 1.4 1.4 20.1 29.1 1 1 1 -0.06232224
|
||
|
|
49 5.3 5.3 26.1 29.1 1 1 1 -0.06221275
|
||
|
|
49 5.3 5.3 6.2 15.2 1 1 1 0.06219942
|
||
|
|
50 1.4 1.4 18.1 29.1 1 1 1 0.06197299
|
||
|
|
50 1.4 1.4 23.2 23.2 1 1 1 0.06173426
|
||
|
|
50 1.4 1.4 3.4 14.4 1 1 1 0.06145804
|
||
|
|
49 5.3 5.3 19.1 29.1 1 1 1 -0.06139743
|
||
|
|
50 1.4 1.4 31.1 37.1 1 1 1 0.06127048
|
||
|
|
50 1.4 1.4 8.2 20.2 1 1 1 -0.06116684
|
||
|
|
50 1.4 1.4 7.2 8.2 1 1 1 0.06047505
|
||
|
|
50 1.4 1.4 23.1 28.1 1 1 1 -0.06026355
|
||
|
|
26 2.2 1.2 17.1 17.1 1 1 1 -0.06019541
|
||
|
|
50 1.4 1.4 22.1 26.1 1 1 1 0.06008557
|
||
|
|
50 1.4 1.4 19.1 24.1 1 1 1 0.05949400
|
||
|
|
49 5.3 5.3 19.1 19.1 1 1 1 -0.05888235
|
||
|
|
50 1.4 1.4 14.4 14.4 1 1 1 0.05849930
|
||
|
|
50 1.4 1.4 17.1 25.1 1 1 1 -0.05847567
|
||
|
|
50 1.4 1.4 24.1 37.1 1 1 1 -0.05831341
|
||
|
|
50 1.4 1.4 28.1 31.1 1 1 1 -0.05827834
|
||
|
|
26 2.2 1.2 11.2 15.2 1 1 1 0.05827625
|
||
|
|
50 1.4 1.4 17.1 43.1 1 1 1 0.05809092
|
||
|
|
50 1.4 1.4 17.1 45.1 1 1 1 -0.05808269
|
||
|
|
29 3.2 1.2 15.2 15.2 1 1 1 0.05788008
|
||
|
|
49 5.3 5.3 10.4 14.4 1 1 1 -0.05770625
|
||
|
|
49 5.3 5.3 14.1 20.1 1 1 1 0.05743459
|
||
|
|
49 5.3 5.3 17.1 20.1 1 1 1 0.05734870
|
||
|
|
49 5.3 5.3 24.1 27.1 1 1 1 -0.05732892
|
||
|
|
49 5.3 5.3 29.1 37.1 1 1 1 0.05720889
|
||
|
|
49 5.3 5.3 20.1 24.1 1 1 1 0.05700357
|
||
|
|
50 1.4 1.4 14.2 25.2 1 1 1 -0.05680582
|
||
|
|
49 5.3 5.3 12.4 14.4 1 1 1 0.05664400
|
||
|
|
50 1.4 1.4 8.2 12.2 1 1 1 -0.05657715
|
||
|
|
49 5.3 5.3 30.1 30.1 1 1 1 -0.05639663
|
||
|
|
49 5.3 5.3 3.4 5.4 1 1 1 -0.05615514
|
||
|
|
50 1.4 1.4 12.1 17.1 1 1 1 -0.05605891
|
||
|
|
50 1.4 1.4 4.2 13.2 1 1 1 0.05593246
|
||
|
|
50 1.4 1.4 43.1 45.1 1 1 1 -0.05587683
|
||
|
|
50 1.4 1.4 6.4 14.4 1 1 1 0.05570470
|
||
|
|
49 5.3 5.3 29.1 43.1 1 1 1 -0.05570346
|
||
|
|
49 5.3 5.3 25.2 25.2 1 1 1 -0.05566149
|
||
|
|
31 3.2 2.2 15.2 15.2 1 1 1 0.05543106
|
||
|
|
50 1.4 1.4 20.1 30.1 1 1 1 0.05522531
|
||
|
|
29 3.2 1.2 8.2 15.2 1 1 1 0.05514602
|
||
|
|
50 1.4 1.4 8.2 23.2 1 1 1 0.05485610
|
||
|
|
50 1.4 1.4 14.1 14.1 1 1 1 0.05479406
|
||
|
|
50 1.4 1.4 5.4 7.4 1 1 1 -0.05473979
|
||
|
|
50 1.4 1.4 4.2 6.2 1 1 1 -0.05467958
|
||
|
|
49 5.3 5.3 15.2 23.2 1 1 1 -0.05465633
|
||
|
|
50 1.4 1.4 17.1 30.1 1 1 1 -0.05461899
|
||
|
|
50 1.4 1.4 14.1 23.1 1 1 1 0.05455074
|
||
|
|
50 1.4 1.4 17.1 18.1 1 1 1 0.05444943
|
||
|
|
50 1.4 1.4 37.1 43.1 1 1 1 -0.05438864
|
||
|
|
49 5.3 5.3 18.1 29.1 1 1 1 -0.05399122
|
||
|
|
50 1.4 1.4 45.1 45.1 1 1 1 0.05395719
|
||
|
|
50 1.4 1.4 7.4 14.4 1 1 1 -0.05376828
|
||
|
|
50 1.4 1.4 13.1 20.1 1 1 1 -0.05376809
|
||
|
|
49 5.3 5.3 20.1 29.1 1 1 1 0.05369842
|
||
|
|
50 1.4 1.4 8.4 8.4 1 1 1 0.05365064
|
||
|
|
50 1.4 1.4 5.4 6.4 1 1 1 0.05341473
|
||
|
|
50 1.4 1.4 5.2 6.2 1 1 1 0.05338692
|
||
|
|
49 5.3 5.3 31.1 37.1 1 1 1 -0.05306561
|
||
|
|
50 1.4 1.4 11.2 19.2 1 1 1 0.05298769
|
||
|
|
31 3.2 2.2 8.2 15.2 1 1 1 0.05298402
|
||
|
|
50 1.4 1.4 18.2 23.2 1 1 1 0.05287305
|
||
|
|
50 1.4 1.4 29.1 45.1 1 1 1 -0.05282569
|
||
|
|
49 5.3 5.3 3.4 14.4 1 1 1 -0.05268927
|
||
|
|
26 2.2 1.2 4.2 8.2 1 1 1 -0.05254036
|
||
|
|
50 1.4 1.4 19.1 30.1 1 1 1 -0.05247286
|
||
|
|
50 1.4 1.4 19.1 20.1 1 1 1 -0.05243278
|
||
|
|
49 5.3 5.3 8.2 20.2 1 1 1 0.05231634
|
||
|
|
50 1.4 1.4 7.2 15.2 1 1 1 0.05214944
|
||
|
|
49 5.3 5.3 7.2 8.2 1 1 1 -0.05207455
|
||
|
|
26 2.2 1.2 29.1 29.1 1 1 1 -0.05186796
|
||
|
|
49 5.3 5.3 19.1 24.1 1 1 1 -0.05148815
|
||
|
|
49 5.3 5.3 23.2 23.2 1 1 1 -0.05147387
|
||
|
|
49 5.3 5.3 22.1 26.1 1 1 1 -0.05147077
|
||
|
|
50 1.4 1.4 26.1 28.1 1 1 1 0.05137928
|
||
|
|
50 1.4 1.4 44.1 44.1 1 1 1 0.05135088
|
||
|
|
50 1.4 1.4 6.2 6.2 1 1 1 0.05130454
|
||
|
|
50 1.4 1.4 12.2 12.2 1 1 1 0.05127864
|
||
|
|
50 1.4 1.4 20.1 44.1 1 1 1 -0.05124798
|
||
|
|
50 1.4 1.4 24.1 30.1 1 1 1 -0.05108347
|
||
|
|
50 1.4 1.4 37.1 45.1 1 1 1 0.05065275
|
||
|
|
49 5.3 5.3 23.1 28.1 1 1 1 0.05051607
|
||
|
|
50 1.4 1.4 8.2 18.2 1 1 1 0.05050126
|
||
|
|
49 5.3 5.3 17.1 25.1 1 1 1 0.05042251
|
||
|
|
50 1.4 1.4 10.2 10.2 1 1 1 0.05024992
|
||
|
|
49 5.3 5.3 24.1 37.1 1 1 1 0.05021625
|
||
|
|
50 1.4 1.4 5.4 12.4 1 1 1 -0.05000678
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00148475 -0.00308355 0.58483442
|
||
|
|
Singles 0.03960877 -0.09520424 -0.20686956
|
||
|
|
Pairs 0.11580568 -0.44617713 -0.96949955
|
||
|
|
Total 1.15689920 -0.54446492 -0.59153468
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -153.76411407
|
||
|
|
Nuclear energy 96.06069849
|
||
|
|
Kinetic energy 154.09606166
|
||
|
|
One electron energy -396.26198073
|
||
|
|
Two electron energy 145.84563349
|
||
|
|
Virial quotient -1.00168458
|
||
|
|
Correlation energy -0.59153468
|
||
|
|
!RSPT2 STATE 1.1 Energy -154.355648752096
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.72096175
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.83238196
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -154.292813458342
|
||
|
|
|
||
|
|
Correlation energy -0.61165189
|
||
|
|
!RSPT3 STATE 1.1 Energy -154.375765960214
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 939.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 23.31 7.82 2.56 12.80 0.01
|
||
|
|
REAL TIME * 26.34 SEC
|
||
|
|
DISK USED * 3.11 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: 4 Singlet
|
||
|
|
Number of electrons: 28
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 10 conf 11 CSFs
|
||
|
|
N elec internal: 1713 conf 3182 CSFs
|
||
|
|
N-1 el internal: 1434 conf 4220 CSFs
|
||
|
|
N-2 el internal: 534 conf 2348 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 20
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
||
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
||
|
|
Number of active orbitals: 5 ( 0 3 1 1 )
|
||
|
|
Number of external orbitals: 259 ( 92 49 79 39 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -153.56694405
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.74D-01
|
||
|
|
Number of N-2 electron functions: 160
|
||
|
|
Number of N-1 electron functions: 4220
|
||
|
|
|
||
|
|
Number of internal configurations: 869
|
||
|
|
Number of singly external configurations: 231419
|
||
|
|
Number of doubly external configurations: 1356963
|
||
|
|
Total number of contracted configurations: 1589251
|
||
|
|
Total number of uncontracted configurations: 21370447
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.23D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 96.06069849
|
||
|
|
Core energy: -176.53225497
|
||
|
|
Zeroth-order valence energy: -15.82198866
|
||
|
|
Zeroth-order total energy: -96.29354514
|
||
|
|
First-order energy: -57.27339892
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 546944 words, CPU-Time: 0.01 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 288431 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 1.04525807 -0.01357742 -153.58052147 -0.01357742 -0.50879902 0.45D-01 0.10D+00 0.10
|
||
|
|
2 1 1 1.15024166 -0.56702303 -154.13396708 -0.55344561 -0.00121588 0.12D-03 0.19D-03 0.23
|
||
|
|
3 1 1 1.15535318 -0.56936055 -154.13630460 -0.00233752 -0.00034680 0.18D-05 0.77D-06 0.37
|
||
|
|
4 1 1 1.15564515 -0.56945339 -154.13639744 -0.00009284 -0.00001791 0.24D-07 0.21D-07 0.50
|
||
|
|
5 1 1 1.15566412 -0.56945916 -154.13640321 -0.00000577 -0.00000308 0.11D-08 0.28D-09 0.64
|
||
|
|
6 1 1 1.15566594 -0.56945970 -154.13640375 -0.00000054 -0.00000028 0.26D-10 0.19D-10 0.77
|
||
|
|
7 1 1 1.15566620 -0.56945978 -154.13640383 -0.00000007 -0.00000005 0.16D-11 0.39D-12 0.91
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.15566620 -0.52275992 -154.08970397
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00488478 0.00233732
|
||
|
|
Space S -0.10507197 0.04590642
|
||
|
|
Space P -0.41280317 0.10742245
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 3.3%
|
||
|
|
S 12.1% 6.6%
|
||
|
|
P 0.0% 46.2% 17.6%
|
||
|
|
|
||
|
|
Initialization: 5.5%
|
||
|
|
Other: 8.8%
|
||
|
|
|
||
|
|
Total CPU: 0.9 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00233732 gnorms= 0.04590642 gnormp= 0.10742245 gnorm= 1.15566620
|
||
|
|
ecorri= -0.00488478 ecorrs= -0.10507197 ecorrp= -0.41280317 ecorr= -0.56945978
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222/0222\0 0.9724799
|
||
|
|
2222220/222\0 0.1382238
|
||
|
|
222220/0222\2 -0.0980264
|
||
|
|
22222//\222\0 0.0780522
|
||
|
|
22222/00222\2 -0.0695045
|
||
|
|
222220/2222\0 -0.0690122
|
||
|
|
22222/\/222\0 -0.0653938
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00233732 -0.00488478 0.55881745
|
||
|
|
Singles 0.04590642 -0.10507197 -0.22891678
|
||
|
|
Pairs 0.10742245 -0.41280315 -0.89936044
|
||
|
|
Total 1.15566620 -0.52275990 -0.56945978
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -153.56694405
|
||
|
|
Nuclear energy 96.06069849
|
||
|
|
Kinetic energy 153.66530544
|
||
|
|
One electron energy -391.81959642
|
||
|
|
Two electron energy 141.62249411
|
||
|
|
Virial quotient -1.00306574
|
||
|
|
Correlation energy -0.56945978
|
||
|
|
!RSPT2 STATE 1.4 Energy -154.136403828652
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.62007181
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.57596210
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -154.078534386187
|
||
|
|
|
||
|
|
Correlation energy -0.59122766
|
||
|
|
!RSPT3 STATE 1.4 Energy -154.158171718257
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 939.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 28.84 5.51 7.82 2.56 12.80 0.01
|
||
|
|
REAL TIME * 32.14 SEC
|
||
|
|
DISK USED * 3.11 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: 28
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 14
|
||
|
|
|
||
|
|
Reference space: 19 conf 19 CSFs
|
||
|
|
N elec internal: 2073 conf 3710 CSFs
|
||
|
|
N-1 el internal: 1974 conf 4904 CSFs
|
||
|
|
N-2 el internal: 915 conf 2669 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 20
|
||
|
|
Maximum number of open shell orbitals in reference space: 2
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
||
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
||
|
|
Number of active orbitals: 5 ( 0 3 1 1 )
|
||
|
|
Number of external orbitals: 259 ( 92 49 79 39 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2140.2 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 -153.76411407
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-05
|
||
|
|
Number of N-2 electron functions: 164
|
||
|
|
Number of N-1 electron functions: 4904
|
||
|
|
|
||
|
|
Number of internal configurations: 1019
|
||
|
|
Number of singly external configurations: 287921
|
||
|
|
Number of doubly external configurations: 1401355
|
||
|
|
Total number of contracted configurations: 1690295
|
||
|
|
Total number of uncontracted configurations: 24235722
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.23D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 96.06069849
|
||
|
|
Core energy: -176.53225497
|
||
|
|
Zeroth-order valence energy: -7.80016363
|
||
|
|
Zeroth-order total energy: -88.27172011
|
||
|
|
First-order energy: -65.49239396
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 611168 words, CPU-Time: 0.01 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 270688 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 1.04009297 -0.01202789 -153.77614196 -0.01202789 -0.55418931 0.40D-01 0.12D+00 0.13
|
||
|
|
2 1 1 1.16099168 -0.58798631 -154.35210037 -0.57595841 0.00296669 0.32D-03 0.43D-03 0.29
|
||
|
|
3 1 1 1.15317280 -0.58724696 -154.35136103 0.00073935 -0.00084213 0.57D-05 0.36D-05 0.45
|
||
|
|
4 1 1 1.15369356 -0.58742032 -154.35153439 -0.00017336 0.00007283 0.86D-07 0.69D-07 0.61
|
||
|
|
5 1 1 1.15365827 -0.58741001 -154.35152407 0.00001031 -0.00001104 0.19D-08 0.12D-08 0.77
|
||
|
|
6 1 1 1.15366260 -0.58741130 -154.35152537 -0.00000129 0.00000126 0.38D-10 0.27D-10 0.92
|
||
|
|
7 1 1 1.15366218 -0.58741117 -154.35152524 0.00000013 -0.00000018 0.95D-12 0.61D-12 1.09
|
||
|
|
8 1 1 1.15366224 -0.58741119 -154.35152526 -0.00000002 0.00000002 0.23D-13 0.16D-13 1.25
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.15366224 -0.54131252 -154.30542658
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00301563 0.00140855
|
||
|
|
Space S -0.09275469 0.03691828
|
||
|
|
Space P -0.44554219 0.11533542
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.4%
|
||
|
|
S 12.8% 5.6%
|
||
|
|
P 0.0% 49.6% 13.6%
|
||
|
|
|
||
|
|
Initialization: 5.6%
|
||
|
|
Other: 10.4%
|
||
|
|
|
||
|
|
Total CPU: 1.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00140855 gnorms= 0.03691828 gnormp= 0.11533542 gnorm= 1.15366224
|
||
|
|
ecorri= -0.00301563 ecorrs= -0.09275469 ecorrp= -0.44554219 ecorr= -0.58741119
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222022200 0.9617989
|
||
|
|
2222220222200 -0.1359369
|
||
|
|
22222/\022202 -0.1340523
|
||
|
|
2222202022202 -0.1043090
|
||
|
|
222222/\22200 -0.0923651
|
||
|
|
22222/\222200 0.0880111
|
||
|
|
2222220022202 -0.0742731
|
||
|
|
|
||
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
||
|
|
=====================================================================
|
||
|
|
|
||
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
||
|
|
|
||
|
|
50 1.4 1.4 8.2 8.2 1 1 1 0.20481829
|
||
|
|
49 5.3 5.3 8.2 8.2 1 1 1 -0.17619003
|
||
|
|
50 1.4 1.4 15.2 15.2 1 1 1 0.15763401
|
||
|
|
50 1.4 1.4 8.2 15.2 1 1 1 0.15265397
|
||
|
|
49 5.3 5.3 15.2 15.2 1 1 1 -0.13312426
|
||
|
|
50 1.4 1.4 5.2 8.2 1 1 1 -0.13188378
|
||
|
|
50 1.4 1.4 3.4 3.4 1 1 1 0.13099369
|
||
|
|
50 1.4 1.4 11.2 11.2 1 1 1 0.13056954
|
||
|
|
49 5.3 5.3 8.2 15.2 1 1 1 -0.13029921
|
||
|
|
50 1.4 1.4 17.1 17.1 1 1 1 0.11813887
|
||
|
|
49 5.3 5.3 5.2 8.2 1 1 1 0.11362147
|
||
|
|
49 5.3 5.3 3.4 3.4 1 1 1 -0.11287437
|
||
|
|
49 5.3 5.3 11.2 11.2 1 1 1 -0.10973612
|
||
|
|
50 1.4 1.4 11.2 15.2 1 1 1 -0.10476325
|
||
|
|
49 5.3 5.3 17.1 17.1 1 1 1 -0.10138018
|
||
|
|
50 1.4 1.4 29.1 29.1 1 1 1 0.10041432
|
||
|
|
50 1.4 1.4 4.2 8.2 1 1 1 0.09803374
|
||
|
|
50 1.4 1.4 5.2 5.2 1 1 1 0.09547241
|
||
|
|
50 1.4 1.4 8.2 11.2 1 1 1 -0.09385835
|
||
|
|
50 1.4 1.4 20.1 20.1 1 1 1 0.09300023
|
||
|
|
49 5.3 5.3 11.2 15.2 1 1 1 0.08924073
|
||
|
|
50 1.4 1.4 5.2 15.2 1 1 1 -0.08875181
|
||
|
|
50 1.4 1.4 3.4 7.4 1 1 1 -0.08688667
|
||
|
|
50 1.4 1.4 17.1 29.1 1 1 1 0.08651618
|
||
|
|
50 1.4 1.4 31.1 31.1 1 1 1 0.08549454
|
||
|
|
49 5.3 5.3 29.1 29.1 1 1 1 -0.08544087
|
||
|
|
50 1.4 1.4 3.4 6.4 1 1 1 0.08526525
|
||
|
|
50 1.4 1.4 28.1 28.1 1 1 1 0.08483942
|
||
|
|
49 5.3 5.3 4.2 8.2 1 1 1 -0.08455620
|
||
|
|
50 1.4 1.4 20.2 20.2 1 1 1 0.08390015
|
||
|
|
49 5.3 5.3 5.2 5.2 1 1 1 -0.08246152
|
||
|
|
49 5.3 5.3 8.2 11.2 1 1 1 0.08026850
|
||
|
|
49 5.3 5.3 20.1 20.1 1 1 1 -0.07754379
|
||
|
|
26 2.2 1.2 8.2 8.2 1 1 1 -0.07587002
|
||
|
|
49 5.3 5.3 5.2 15.2 1 1 1 0.07581629
|
||
|
|
50 1.4 1.4 27.1 27.1 1 1 1 0.07549526
|
||
|
|
49 5.3 5.3 3.4 7.4 1 1 1 0.07479923
|
||
|
|
49 5.3 5.3 17.1 29.1 1 1 1 -0.07412478
|
||
|
|
50 1.4 1.4 17.1 24.1 1 1 1 0.07405798
|
||
|
|
50 1.4 1.4 12.4 12.4 1 1 1 0.07379696
|
||
|
|
50 1.4 1.4 10.4 10.4 1 1 1 0.07319824
|
||
|
|
49 5.3 5.3 3.4 6.4 1 1 1 -0.07316969
|
||
|
|
50 1.4 1.4 4.2 15.2 1 1 1 0.07201074
|
||
|
|
49 5.3 5.3 31.1 31.1 1 1 1 -0.07189096
|
||
|
|
50 1.4 1.4 11.2 13.2 1 1 1 -0.07169598
|
||
|
|
49 5.3 5.3 28.1 28.1 1 1 1 -0.07082696
|
||
|
|
50 1.4 1.4 4.2 5.2 1 1 1 -0.06915204
|
||
|
|
49 5.3 5.3 20.2 20.2 1 1 1 -0.06892174
|
||
|
|
50 1.4 1.4 7.4 7.4 1 1 1 0.06877097
|
||
|
|
50 1.4 1.4 4.2 11.2 1 1 1 -0.06815950
|
||
|
|
50 1.4 1.4 3.4 10.4 1 1 1 0.06787776
|
||
|
|
50 1.4 1.4 14.2 14.2 1 1 1 0.06689767
|
||
|
|
50 1.4 1.4 20.1 23.1 1 1 1 -0.06510157
|
||
|
|
50 1.4 1.4 6.4 7.4 1 1 1 -0.06461799
|
||
|
|
50 1.4 1.4 6.4 6.4 1 1 1 0.06457381
|
||
|
|
50 1.4 1.4 13.2 15.2 1 1 1 0.06448708
|
||
|
|
50 1.4 1.4 17.1 19.1 1 1 1 0.06429124
|
||
|
|
50 1.4 1.4 8.2 14.2 1 1 1 0.06421093
|
||
|
|
50 1.4 1.4 4.2 4.2 1 1 1 0.06417038
|
||
|
|
49 5.3 5.3 17.1 24.1 1 1 1 -0.06375544
|
||
|
|
49 5.3 5.3 27.1 27.1 1 1 1 -0.06288570
|
||
|
|
50 1.4 1.4 17.1 22.1 1 1 1 0.06288087
|
||
|
|
50 1.4 1.4 5.2 11.2 1 1 1 0.06243571
|
||
|
|
49 5.3 5.3 10.4 10.4 1 1 1 -0.06229375
|
||
|
|
50 1.4 1.4 17.1 31.1 1 1 1 -0.06211938
|
||
|
|
49 5.3 5.3 12.4 12.4 1 1 1 -0.06202237
|
||
|
|
49 5.3 5.3 4.2 15.2 1 1 1 -0.06199453
|
||
|
|
26 2.2 1.2 15.2 15.2 1 1 1 -0.06049044
|
||
|
|
50 1.4 1.4 6.2 11.2 1 1 1 0.06025513
|
||
|
|
50 1.4 1.4 3.4 12.4 1 1 1 -0.06003764
|
||
|
|
49 5.3 5.3 11.2 13.2 1 1 1 0.05996219
|
||
|
|
50 1.4 1.4 43.1 43.1 1 1 1 0.05983333
|
||
|
|
50 1.4 1.4 17.1 27.1 1 1 1 0.05977819
|
||
|
|
49 5.3 5.3 4.2 5.2 1 1 1 0.05967562
|
||
|
|
50 1.4 1.4 20.1 28.1 1 1 1 0.05954542
|
||
|
|
50 1.4 1.4 29.1 31.1 1 1 1 -0.05944094
|
||
|
|
49 5.3 5.3 7.4 7.4 1 1 1 -0.05913837
|
||
|
|
50 1.4 1.4 10.4 12.4 1 1 1 -0.05888936
|
||
|
|
50 1.4 1.4 24.1 24.1 1 1 1 0.05872661
|
||
|
|
50 1.4 1.4 22.1 29.1 1 1 1 0.05856924
|
||
|
|
50 1.4 1.4 12.3 12.3 1 1 1 0.05850553
|
||
|
|
50 1.4 1.4 17.1 26.1 1 1 1 0.05841779
|
||
|
|
50 1.4 1.4 22.1 31.1 1 1 1 -0.05818251
|
||
|
|
49 5.3 5.3 3.4 10.4 1 1 1 -0.05808307
|
||
|
|
26 2.2 1.2 8.2 15.2 1 1 1 -0.05786386
|
||
|
|
49 5.3 5.3 4.2 11.2 1 1 1 0.05758452
|
||
|
|
50 1.4 1.4 24.1 29.1 1 1 1 0.05742891
|
||
|
|
50 1.4 1.4 17.1 37.1 1 1 1 -0.05720552
|
||
|
|
50 1.4 1.4 6.2 8.2 1 1 1 -0.05671487
|
||
|
|
50 1.4 1.4 26.1 31.1 1 1 1 -0.05669895
|
||
|
|
50 1.4 1.4 23.1 23.1 1 1 1 0.05624206
|
||
|
|
50 1.4 1.4 37.1 37.1 1 1 1 0.05616355
|
||
|
|
49 5.3 5.3 14.2 14.2 1 1 1 -0.05602601
|
||
|
|
49 5.3 5.3 8.2 14.2 1 1 1 -0.05600949
|
||
|
|
50 1.4 1.4 8.2 13.2 1 1 1 0.05587987
|
||
|
|
49 5.3 5.3 13.2 15.2 1 1 1 -0.05574442
|
||
|
|
50 1.4 1.4 26.1 26.1 1 1 1 0.05568370
|
||
|
|
49 5.3 5.3 6.4 7.4 1 1 1 0.05546648
|
||
|
|
49 5.3 5.3 17.1 19.1 1 1 1 -0.05521220
|
||
|
|
49 5.3 5.3 6.4 6.4 1 1 1 -0.05501228
|
||
|
|
50 1.4 1.4 13.2 13.2 1 1 1 0.05495302
|
||
|
|
50 1.4 1.4 6.4 12.4 1 1 1 -0.05467242
|
||
|
|
50 1.4 1.4 7.4 12.4 1 1 1 0.05448851
|
||
|
|
49 5.3 5.3 17.1 31.1 1 1 1 0.05446303
|
||
|
|
50 1.4 1.4 22.1 22.1 1 1 1 0.05445213
|
||
|
|
49 5.3 5.3 4.2 4.2 1 1 1 -0.05445160
|
||
|
|
50 1.4 1.4 18.2 18.2 1 1 1 0.05419820
|
||
|
|
49 5.3 5.3 20.1 23.1 1 1 1 0.05415531
|
||
|
|
49 5.3 5.3 17.1 22.1 1 1 1 -0.05411000
|
||
|
|
29 3.2 1.2 8.2 8.2 1 1 1 0.05392992
|
||
|
|
49 5.3 5.3 5.2 11.2 1 1 1 -0.05342425
|
||
|
|
50 1.4 1.4 6.4 10.4 1 1 1 0.05330650
|
||
|
|
50 1.4 1.4 6.2 15.2 1 1 1 -0.05290022
|
||
|
|
50 1.4 1.4 20.1 27.1 1 1 1 -0.05286364
|
||
|
|
50 1.4 1.4 26.1 29.1 1 1 1 0.05235435
|
||
|
|
50 1.4 1.4 7.4 10.4 1 1 1 -0.05222890
|
||
|
|
31 3.2 2.2 8.2 8.2 1 1 1 0.05210409
|
||
|
|
50 1.4 1.4 19.1 29.1 1 1 1 0.05195438
|
||
|
|
49 5.3 5.3 29.1 31.1 1 1 1 0.05163690
|
||
|
|
49 5.3 5.3 3.4 12.4 1 1 1 0.05115673
|
||
|
|
49 5.3 5.3 17.1 27.1 1 1 1 -0.05078496
|
||
|
|
26 2.2 1.2 11.2 11.2 1 1 1 -0.05060784
|
||
|
|
49 5.3 5.3 6.2 11.2 1 1 1 -0.05051550
|
||
|
|
50 1.4 1.4 19.1 19.1 1 1 1 0.05040922
|
||
|
|
49 5.3 5.3 22.1 31.1 1 1 1 0.05033945
|
||
|
|
49 5.3 5.3 17.1 26.1 1 1 1 -0.05024997
|
||
|
|
49 5.3 5.3 22.1 29.1 1 1 1 -0.05006693
|
||
|
|
49 5.3 5.3 24.1 24.1 1 1 1 -0.05000871
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00140855 -0.00301563 0.58086629
|
||
|
|
Singles 0.03691828 -0.09275469 -0.20130753
|
||
|
|
Pairs 0.11533542 -0.44554219 -0.96696995
|
||
|
|
Total 1.15366224 -0.54131251 -0.58741119
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -153.76411407
|
||
|
|
Nuclear energy 96.06069849
|
||
|
|
Kinetic energy 154.13705146
|
||
|
|
One electron energy -396.36612984
|
||
|
|
Two electron energy 145.95390609
|
||
|
|
Virial quotient -1.00139145
|
||
|
|
Correlation energy -0.58741119
|
||
|
|
!RSPT2 STATE 1.1 Energy -154.351525256054
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.73051307
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.85665742
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -154.293809700433
|
||
|
|
|
||
|
|
Correlation energy -0.61108985
|
||
|
|
!RSPT3 STATE 1.1 Energy -154.375203912756
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 939.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 35.16 6.32 5.51 7.82 2.56 12.80 0.01
|
||
|
|
REAL TIME * 38.77 SEC
|
||
|
|
DISK USED * 3.11 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: 4 Singlet
|
||
|
|
Number of electrons: 28
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 10 conf 11 CSFs
|
||
|
|
N elec internal: 1713 conf 3182 CSFs
|
||
|
|
N-1 el internal: 1434 conf 4220 CSFs
|
||
|
|
N-2 el internal: 534 conf 2348 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 20
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
||
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
||
|
|
Number of active orbitals: 5 ( 0 3 1 1 )
|
||
|
|
Number of external orbitals: 259 ( 92 49 79 39 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -153.56694405
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.74D-01
|
||
|
|
Number of N-2 electron functions: 160
|
||
|
|
Number of N-1 electron functions: 4220
|
||
|
|
|
||
|
|
Number of internal configurations: 869
|
||
|
|
Number of singly external configurations: 231419
|
||
|
|
Number of doubly external configurations: 1356963
|
||
|
|
Total number of contracted configurations: 1589251
|
||
|
|
Total number of uncontracted configurations: 21370447
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.23D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 96.06069849
|
||
|
|
Core energy: -176.53225497
|
||
|
|
Zeroth-order valence energy: -11.10238856
|
||
|
|
Zeroth-order total energy: -91.57394504
|
||
|
|
First-order energy: -61.99299902
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 546944 words, CPU-Time: 0.00 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 288431 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 1.04013600 -0.01204080 -153.57898485 -0.01204080 -0.50242771 0.40D-01 0.10D+00 0.10
|
||
|
|
2 1 1 1.14350075 -0.55853298 -154.12547703 -0.54649217 -0.00119717 0.90D-04 0.17D-03 0.24
|
||
|
|
3 1 1 1.14852447 -0.56079134 -154.12773539 -0.00225836 -0.00031414 0.11D-05 0.63D-06 0.37
|
||
|
|
4 1 1 1.14879527 -0.56087684 -154.12782089 -0.00008550 -0.00001660 0.98D-08 0.94D-08 0.51
|
||
|
|
5 1 1 1.14881077 -0.56088154 -154.12782560 -0.00000470 -0.00000248 0.22D-09 0.99D-10 0.64
|
||
|
|
6 1 1 1.14881207 -0.56088192 -154.12782598 -0.00000038 -0.00000022 0.29D-11 0.25D-11 0.78
|
||
|
|
7 1 1 1.14881220 -0.56088196 -154.12782602 -0.00000004 -0.00000003 0.82D-13 0.36D-13 0.91
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.14881220 -0.51623830 -154.08318235
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00472084 0.00214847
|
||
|
|
Space S -0.10064681 0.04087491
|
||
|
|
Space P -0.41087065 0.10578882
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 3.3%
|
||
|
|
S 13.2% 6.6%
|
||
|
|
P 1.1% 45.1% 15.4%
|
||
|
|
|
||
|
|
Initialization: 5.5%
|
||
|
|
Other: 9.9%
|
||
|
|
|
||
|
|
Total CPU: 0.9 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00214847 gnorms= 0.04087491 gnormp= 0.10578882 gnorm= 1.14881220
|
||
|
|
ecorri= -0.00472084 ecorrs= -0.10064681 ecorrp= -0.41087065 ecorr= -0.56088196
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222/0222\0 0.9724799
|
||
|
|
2222220/222\0 0.1382238
|
||
|
|
222220/0222\2 -0.0980264
|
||
|
|
22222//\222\0 0.0780522
|
||
|
|
22222/00222\2 -0.0695045
|
||
|
|
222220/2222\0 -0.0690122
|
||
|
|
22222/\/222\0 -0.0653938
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00214847 -0.00472084 0.55062375
|
||
|
|
Singles 0.04087491 -0.10064681 -0.21870125
|
||
|
|
Pairs 0.10578882 -0.41087063 -0.89280447
|
||
|
|
Total 1.14881220 -0.51623829 -0.56088196
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -153.56694405
|
||
|
|
Nuclear energy 96.06069849
|
||
|
|
Kinetic energy 153.61963638
|
||
|
|
One electron energy -391.72950560
|
||
|
|
Two electron energy 141.54098109
|
||
|
|
Virial quotient -1.00330810
|
||
|
|
Correlation energy -0.56088196
|
||
|
|
!RSPT2 STATE 1.4 Energy -154.127826015849
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.62270089
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.58264412
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -154.079576055929
|
||
|
|
|
||
|
|
Correlation energy -0.58891790
|
||
|
|
!RSPT3 STATE 1.4 Energy -154.155861958378
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 939.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 40.69 5.53 6.32 5.51 7.82 2.56 12.80 0.01
|
||
|
|
REAL TIME * 44.57 SEC
|
||
|
|
DISK USED * 3.11 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -154.155861958378
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-154.15586196 -154.37520391 -154.15817172 -154.37576596 -153.56694405
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|