CASPT3/Data/archive/pyridine_cas6pt3_avtz_S0min_sa2_1A1_triplet.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

1287 lines
54 KiB
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Working directory : /state/partition4/1196796/molpro.fvxZOcgdJV/
Global scratch directory : /state/partition4/1196796/molpro.fvxZOcgdJV/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition4/1196796/molpro.fvxZOcgdJV/
id : irsamc
Nodes nprocs
compute-14-4.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.01 sec
***,pyridine, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A1(pi,pi*) calculation
memory,2000,m
file,2,pyrid_sa2cas6_avtz_3a1.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
11
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 0.00000000 -2.66451139
C 0.00000000 2.25494985 -1.32069889
C 0.00000000 -2.25494985 -1.32069889
C 0.00000000 2.15398594 1.30669632
C 0.00000000 -2.15398594 1.30669632
N 0.00000000 0.00000000 2.62778932
H 0.00000000 0.00000000 -4.70641516
H 0.00000000 4.05768507 -2.27625442
H 0.00000000 -4.05768507 -2.27625442
H 0.00000000 3.88059079 2.40341581
H 0.00000000 -3.88059079 2.40341581}
BASIS=AVTZ
INT
{MULTI
occ,11,4,7,2
closed,11,0,7,0
wf,42,1,0
wf,42,1,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,1,2}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.12 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * pyridine, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A1(pi,pi*) calculat
64 bit serial version DATE: 28-Jan-22 TIME: 14:37:56
**********************************************************************************************************************************
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 pyrid_sa2cas6_avtz_3a1.wfu assigned. Implementation=df Size= 20.59 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
_ZUNIT = BOHR
_NELEC = 42.00000000
_PROGRAM = MULTI
_DMX(2) = 0.00000000
_DMY(2) = 0.00000000
_DMZ(1:2) = -0.87250604 -0.81183619
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = -0.86903606
_HOMO = 1.40000000
_EHOMO = -0.34532764
_LUMO = 3.20000000
_ELUMO = 0.11721144
_ENERGY(1:2) = -246.85247250 -246.70619075
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 206.52197735
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 28-Nov-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/PYRIDINE/molpro.xml
_PGROUP = C2v
_TIME = 14:26:26
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:2) = -0.00000000 -0.00000000
_DMY_CC(1:2) = -0.00000000 -0.00000000
_DMZ_CC(1:2) = 1.43667267 1.43667267
_DMX_NUC(1:2) = 0.00000000 0.00000000
_DMY_NUC(1:2) = 0.00000000 0.00000000
_DMZ_NUC(1:2) = -2.21266632 -2.21266632
_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 20.59 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.19 0.02
REAL TIME * 0.34 SEC
DISK USED * 32.08 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 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 C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.000000000 -2.664511390
2 C 6.00 0.000000000 2.254949850 -1.320698890
3 C 6.00 0.000000000 -2.254949850 -1.320698890
4 C 6.00 0.000000000 2.153985940 1.306696320
5 C 6.00 0.000000000 -2.153985940 1.306696320
6 N 7.00 0.000000000 0.000000000 2.627789320
7 H 1.00 0.000000000 0.000000000 -4.706415160
8 H 1.00 0.000000000 4.057685070 -2.276254420
9 H 1.00 0.000000000 -4.057685070 -2.276254420
10 H 1.00 0.000000000 3.880590790 2.403415810
11 H 1.00 0.000000000 -3.880590790 2.403415810
Bond lengths in Bohr (Angstrom)
1-2 2.625001116 1-3 2.625001116 1-7 2.041903770 2-4 2.629334384 2-8 2.040328563
( 1.389090769) ( 1.389090769) ( 1.080528942) ( 1.391383836) ( 1.079695378)
3- 5 2.629334384 3- 9 2.040328563 4- 6 2.526844306 4-10 2.045472549 5- 6 2.526844306
( 1.391383836) ( 1.079695378) ( 1.337148422) ( 1.082417458) ( 1.337148422)
5-11 2.045472549
( 1.082417458)
Bond angles
1-2-4 118.59171816 1-2-8 121.28142159 1-3-5 118.59171816 1-3-9 121.28142159
2- 1- 3 118.41527602 2- 1- 7 120.79236199 2- 4- 6 123.72246587 2- 4-10 120.22259829
3- 1- 7 120.79236199 3- 5- 6 123.72246587 3- 5-11 120.22259829 4- 2- 8 120.12686024
4- 6- 5 116.95635590 5- 3- 9 120.12686024 6- 4-10 116.05493584 6- 5-11 116.05493584
NUCLEAR CHARGE: 42
NUMBER OF PRIMITIVE AOS: 537
NUMBER OF SYMMETRY AOS: 473
NUMBER OF CONTRACTIONS: 391 ( 141A1 + 73B1 + 119B2 + 58A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 29 ( 13A1 + 4B1 + 10B2 + 2A2 )
NUCLEAR REPULSION ENERGY 206.52197735
Eigenvalues of metric
1 0.230E-05 0.392E-05 0.919E-05 0.107E-04 0.190E-04 0.316E-04 0.592E-04 0.676E-04
2 0.269E-03 0.130E-02 0.160E-02 0.237E-02 0.291E-02 0.333E-02 0.510E-02 0.557E-02
3 0.448E-05 0.685E-05 0.884E-05 0.118E-04 0.142E-04 0.242E-04 0.424E-04 0.927E-04
4 0.599E-03 0.113E-02 0.177E-02 0.208E-02 0.339E-02 0.408E-02 0.502E-02 0.812E-02
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
4082.369 MB (compressed) written to integral file ( 59.1%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 749159450. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 31999143 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 863758659. AND WROTE 737798674. INTEGRALS IN 2123 RECORDS. CPU TIME: 15.16 SEC, REAL TIME: 20.03 SEC
SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 8.00 SEC, REAL TIME: 10.62 SEC
FILE SIZES: FILE 1: 4115.9 MBYTE, FILE 4: 8904.5 MBYTE, TOTAL: 13020.4 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3562.15 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 9 20.59 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 82.05 81.86 0.02
REAL TIME * 99.99 SEC
DISK USED * 12.15 GB
**********************************************************************************************************************************
PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
Number of closed-shell orbitals: 18 ( 11 0 7 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 95 (208 determinants, 400 intermediate states)
State symmetry 2
Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1
Number of states: 1
Number of CSFs: 93 (113 determinants, 225 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: 2602 ( 0 closed/active, 2214 closed/virtual, 0 active/active, 388 active/virtual )
Total number of variables: 2923
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 10 8 0 -246.77933162 -246.77933162 -0.00000000 0.00000019 0.00000000 0.00000000 0.67E-06 8.97
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.14E-09)
Final energy: -246.77933162
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 6 1 s 0.99904
2.1 2.00000 0.00000 4 1 s 1.00044
3.1 2.00000 0.00000 1 1 s 0.98931
4.1 2.00000 0.00000 2 1 s 0.98889
5.1 2.00000 0.00000 2 2 s 0.26007 2 4 s -0.28569 4 2 s 0.53992 6 2 s 0.64967
8 3 s 0.37712 10 3 s -0.34321
6.1 2.00000 0.00000 1 2 s 0.57800 2 2 s 0.59330 6 2 s -0.36575
7.1 2.00000 0.00000 1 2 s -0.47820 2 2 s 0.25948 2 1 pz 0.35275 4 2 s 0.41565
4 1 pz -0.26983 4 1 py 0.25827 6 2 s -0.30340 7 1 s -0.30685
10 1 s 0.26325
8.1 2.00000 0.00000 1 1 pz -0.34363 2 1 py 0.33491 4 1 pz 0.29503 4 1 py 0.33983
7 1 s 0.36143 8 1 s 0.34336 8 3 s -0.33552 10 1 s 0.44772
9.1 2.00000 0.00000 2 2 s 0.31487 2 4 s 0.25921 2 5 s 0.26131 2 1 py 0.40824
4 2 s -0.31868 4 1 py -0.28799 8 1 s 0.65096 10 1 s -0.47608
10.1 2.00000 0.00000 1 4 s -0.26130 1 1 pz 0.55293 2 1 pz -0.30438 4 1 pz 0.28315
6 1 pz 0.35717 7 1 s -0.59404 7 3 s 0.34236
11.1 2.00000 0.00000 2 1 pz 0.41160 4 1 pz -0.41896 6 2 s 0.27821 6 1 pz 0.69946
10 1 s -0.30991
1.2 1.00000 0.00000 1 1 px 0.32001 2 1 px 0.43991 4 1 px 0.45977 6 1 px 0.36187
2.2 1.00000 0.00000 1 1 px -0.48408 2 1 px -0.37305 4 1 px 0.31913 6 1 px 0.51876
3.2 1.00000 0.00000 1 1 px 0.62030 2 1 px -0.42229 4 1 px -0.45886 6 1 px 0.60831
4.2 1.00000 0.00000 1 1 px -0.52934 2 1 px 0.76002 4 1 px -0.74344 6 1 px 0.56967
1.3 2.00000 0.00000 4 1 s 1.00030
2.3 2.00000 0.00000 2 1 s 1.00004
3.3 2.00000 0.00000 2 2 s 0.61368 4 2 s 0.66707
4.3 2.00000 0.00000 1 1 py -0.29148 2 2 s -0.53812 4 2 s 0.47493 4 1 pz 0.30932
6 1 py 0.37510 8 1 s -0.33748 8 3 s 0.27982 10 1 s 0.30206
5.3 2.00000 0.00000 1 1 py -0.40523 2 1 pz 0.52941 4 1 py 0.36753 4 1 pz -0.46456
6 1 py -0.42706
6.3 2.00000 0.00000 2 4 s 0.29886 2 1 py 0.44931 2 1 pz -0.35139 4 4 s 0.26481
4 1 py 0.39878 4 1 pz 0.38524 8 1 s 0.52699 10 1 s 0.50030
7.3 2.00000 0.00000 1 1 py -0.43501 2 1 py 0.52069 4 1 py -0.45753 6 1 py 0.31839
8 1 s 0.49225 10 1 s -0.52866 10 3 s 0.29113
1.4 1.00000 0.00000 2 1 px 0.61253 4 1 px 0.61821
2.4 1.00000 0.00000 2 1 px -0.72948 4 1 px 0.76003
CI Coefficients of symmetry 1 (Singlet)
=======================================
2200 20 0.93824983
2020 20 -0.15378893
2200 02 -0.15047184
2aa0 bb 0.09600232
2bb0 aa 0.09600232
2ab0 ab -0.08059723
2ba0 ba -0.08059723
baab 20 -0.06647762
abba 20 -0.06647762
a20a bb 0.06251294
b20b aa 0.06251294
Energy: -246.85247250
CI Coefficients of symmetry 1 (Triplet)
=======================================
2200 aa 0.72271188
2aa0 20 -0.58790822
a20a 20 -0.19458649
2020 aa -0.12911064
2aa0 02 0.11632198
baab aa -0.07612747
abba aa -0.07170727
a20a 02 0.06517506
a02a 20 0.06483831
a2b0 aa 0.06241967
a2a0 ab -0.06119097
2b0a aa 0.06072263
aaaa bb -0.06022550
2a0a ba -0.05724966
22aa 00 -0.05360601
Energy: -246.70619075
Results for state 1.1 Singlet
=============================
!MCSCF STATE 1.1 Singlet Energy -246.852472502750
Nuclear energy 206.52197735
Kinetic energy 246.63514209
One electron energy -742.04439538
Two electron energy 288.66994552
Virial ratio 2.00088118
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.87250608
Dipole moment /Debye 0.00000000 0.00000000 -2.21754401
Results for state 1.1 Triplet
=============================
!MCSCF STATE 1.1 Triplet Energy -246.706190745660
Nuclear energy 206.52197735
Kinetic energy 247.06067200
One electron energy -741.88562535
Two electron energy 288.65745725
Virial ratio 1.99856521
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.81183612
Dipole moment /Debye 0.00000000 0.00000000 -2.06334645
State-averaged charge density matrix saved on record 2141.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> -0.872506083199 au = -2.217544010938 Debye
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.811836119734 au = -2.063346445192 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.56210 6 1 s 0.99904
2.1 2.00000 -11.25376 4 1 s 1.00044
3.1 2.00000 -11.23695 1 1 s 0.98931
4.1 2.00000 -11.23113 2 1 s 0.98889
5.1 2.00000 -1.25490 2 2 s 0.26007 2 4 s -0.28569 4 2 s 0.53992 6 2 s 0.64967
8 3 s 0.37712 10 3 s -0.34321
6.1 2.00000 -1.08314 1 2 s 0.57800 2 2 s 0.59330 6 2 s -0.36575
7.1 2.00000 -0.85231 1 2 s -0.47820 2 2 s 0.25948 2 1 pz 0.35275 4 2 s 0.41565
4 1 pz -0.26983 4 1 py 0.25827 6 2 s -0.30340 7 1 s -0.30685
10 1 s 0.26325
8.1 2.00000 -0.71573 1 1 pz -0.34363 2 1 py 0.33491 4 1 pz 0.29503 4 1 py 0.33983
7 1 s 0.36143 8 1 s 0.34336 8 3 s -0.33552 10 1 s 0.44772
9.1 2.00000 -0.64871 2 2 s 0.31487 2 4 s 0.25921 2 5 s 0.26131 2 1 py 0.40824
4 2 s -0.31868 4 1 py -0.28799 8 1 s 0.65096 10 1 s -0.47608
10.1 2.00000 -0.56938 1 4 s -0.26130 1 1 pz 0.55293 2 1 pz -0.30438 4 1 pz 0.28315
6 1 pz 0.35717 7 1 s -0.59404 7 3 s 0.34236
11.1 2.00000 -0.41749 2 1 pz 0.41160 4 1 pz -0.41896 6 2 s 0.27821 6 1 pz 0.69946
10 1 s -0.30991
1.2 1.93004 -0.51863 1 1 px 0.26244 2 1 px 0.39087 4 1 px 0.49166 6 1 px 0.42471
2.2 1.72691 -0.34960 1 1 px -0.51013 2 1 px -0.42851 4 1 px 0.25466 6 1 px 0.48104
3.2 0.27918 0.10742 1 1 px 0.63290 2 1 px -0.42717 4 1 px -0.45598 6 1 px 0.59237
4.2 0.06504 0.38345 1 1 px -0.52158 2 1 px 0.75484 4 1 px -0.74967 6 1 px 0.57617
1.3 2.00000 -11.25377 4 1 s 1.00030
2.3 2.00000 -11.23127 2 1 s 1.00004
3.3 2.00000 -1.02709 2 2 s 0.61368 4 2 s 0.66707
4.3 2.00000 -0.85137 1 1 py -0.29148 2 2 s -0.53812 4 2 s 0.47493 4 1 pz 0.30932
6 1 py 0.37510 8 1 s -0.33748 8 3 s 0.27982 10 1 s 0.30206
5.3 2.00000 -0.65472 1 1 py -0.40523 2 1 pz 0.52941 4 1 py 0.36753 4 1 pz -0.46456
6 1 py -0.42706
6.3 2.00000 -0.59280 2 4 s 0.29886 2 1 py 0.44931 2 1 pz -0.35139 4 4 s 0.26481
4 1 py 0.39878 4 1 pz 0.38524 8 1 s 0.52699 10 1 s 0.50030
7.3 2.00000 -0.51355 1 1 py -0.43501 2 1 py 0.52069 4 1 py -0.45753 6 1 py 0.31839
8 1 s 0.49225 10 1 s -0.52866 10 3 s 0.29113
1.4 1.63640 -0.30428 2 1 px 0.61608 4 1 px 0.61449
2.4 0.36243 0.10517 2 1 px -0.72648 4 1 px 0.76304
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 (Singlet)
=======================================
2200 20 0.93818006
2020 20 -0.15127473
2200 02 -0.15040673
2bb0 aa 0.09483280
2aa0 bb 0.09483280
2ba0 ba -0.07996071
2ab0 ab -0.07996071
baab 20 -0.06516247
abba 20 -0.06516247
b20b aa 0.06168400
a20a bb 0.06168400
Energy: -246.85247250
CI Coefficients of symmetry 1 (Triplet)
=======================================
2200 aa 0.72237893
2aa0 20 -0.58510935
a20a 20 -0.19231430
2020 aa -0.12695554
2aa0 02 0.11572338
baab aa -0.07457764
abba aa -0.06961001
a20a 02 0.06440405
a02a 20 0.06374408
a2a0 ab -0.06201058
2b0a aa 0.06107660
aaaa bb -0.06022550
a2a0 20 -0.05792966
a2b0 aa 0.05749821
2a0a ba -0.05704575
22aa 00 -0.05355306
Energy: -246.70619075
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 98.18 16.13 81.86 0.02
REAL TIME * 121.87 SEC
DISK USED * 12.15 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: 77 conf 95 CSFs
N elec internal: 8673 conf 17815 CSFs
N-1 el internal: 11646 conf 40362 CSFs
N-2 el internal: 7608 conf 40722 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 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 6.15 sec, npass= 1 Memory used: 7.17 MW
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -246.85247250
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-03
Number of N-2 electron functions: 324
Number of N-1 electron functions: 40362
Number of internal configurations: 7705
Number of singly external configurations: 2778668
Number of doubly external configurations: 5521730
Total number of contracted configurations: 8308103
Total number of uncontracted configurations: 736778066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.21D-02 FXMAX= 0.28D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35617986
Zeroth-order valence energy: -20.69788092
Zeroth-order total energy: -122.53208342
First-order energy: -124.32038908
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.11 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.06166191 -0.01849857 -246.87097108 -0.01849857 -0.84439212 0.62D-01 0.17D+00 9.82
2 1 1 1.23344200 -0.91567420 -247.76814670 -0.89717562 0.00110956 0.53D-04 0.14D-03 14.34
3 1 1 1.23290369 -0.91604748 -247.76851999 -0.00037329 -0.00041953 0.81D-06 0.15D-06 18.77
4 1 1 1.23295264 -0.91606427 -247.76853677 -0.00001678 0.00000515 0.12D-08 0.32D-08 23.15
5 1 1 1.23295187 -0.91606402 -247.76853652 0.00000025 -0.00000165 0.28D-10 0.61D-11 27.54
6 1 1 1.23295206 -0.91606407 -247.76853657 -0.00000005 0.00000002 0.73D-13 0.16D-12 32.14
Energies without level shift correction:
6 1 1 1.23295206 -0.84617845 -247.69865096
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00440081 0.00205188
Space S -0.15018979 0.06074092
Space P -0.69158786 0.17015926
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.3%
S 6.4% 3.6%
P 0.2% 56.0% 2.6%
Initialization: 27.3%
Other: 1.5%
Total CPU: 32.1 seconds
=====================================
gnormi= 1.00205188 gnorms= 0.06074092 gnormp= 0.17015926 gnorm= 1.23295206
ecorri= -0.00440081 ecorrs= -0.15018979 ecorrp= -0.69158786 ecorr= -0.91606407
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9381800
22222222//022222\\ 0.1642553
222222220202222220 -0.1512745
222222222002222202 -0.1504071
2222222/\/\2222220 0.1126476
2222222/20/22222\\ 0.1068400
22222222/\022222/\ -0.0650881
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 0.00205188 -0.00440081 0.90653551
Singles 0.06074092 -0.15018979 -0.32518783
Pairs 0.17015926 -0.69158784 -1.49741175
Total 1.23295206 -0.84617843 -0.91606407
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.85247250
Nuclear energy 206.52197735
Kinetic energy 247.16428556
One electron energy -741.57113475
Two electron energy 287.28062082
Virial quotient -1.00244473
Correlation energy -0.91606407
!RSPT2 STATE 1.1 Energy -247.768536574357
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86485871
Dipole moment /Debye 0.00000000 0.00000000 -2.19810761
!RSPT expec <1.1|H|1.1> -247.613572935721
Correlation energy -0.93840034
!RSPT3 STATE 1.1 Energy -247.790872839231
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 230.13 131.95 16.13 81.86 0.02
REAL TIME * 257.00 SEC
DISK USED * 12.15 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 Triplet
Number of electrons: 42
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 57 conf 93 CSFs
N elec internal: 8473 conf 26757 CSFs
N-1 el internal: 11022 conf 67806 CSFs
N-2 el internal: 5952 conf 70818 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 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
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: 12
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -246.70619075
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-03
Number of N-2 electron functions: 324
Number of N-1 electron functions: 67806
Number of internal configurations: 11583
Number of singly external configurations: 4650828
Number of doubly external configurations: 5521730
Total number of contracted configurations: 10184141
Total number of uncontracted configurations: 1280731280
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.21D-02 FXMAX= 0.28D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35617986
Zeroth-order valence energy: -20.09066141
Zeroth-order total energy: -121.92486392
First-order energy: -124.78132683
Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.15 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 614749 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 1.06166480 -0.01849944 -246.72469019 -0.01849944 -0.83913023 0.62D-01 0.18D+00 1.96
2 1 1 1.23827929 -0.91260879 -247.61879954 -0.89410935 0.00059611 0.72D-04 0.12D-03 9.30
3 1 1 1.23808231 -0.91301598 -247.61920672 -0.00040719 -0.00033304 0.90D-06 0.25D-06 16.68
4 1 1 1.23815429 -0.91303968 -247.61923042 -0.00002370 0.00000303 0.32D-08 0.45D-08 24.20
5 1 1 1.23815483 -0.91303983 -247.61923057 -0.00000015 -0.00000151 0.72D-10 0.20D-10 31.27
6 1 1 1.23815525 -0.91303995 -247.61923070 -0.00000012 0.00000002 0.42D-12 0.58D-12 38.36
Energies without level shift correction:
6 1 1 1.23815525 -0.84159338 -247.54778412
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00395190 0.00197836
Space S -0.13813204 0.06126782
Space P -0.69950944 0.17490907
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.9%
S 7.3% 7.5%
P 0.3% 77.1% 2.2%
Initialization: 1.1%
Other: 1.6%
Total CPU: 38.4 seconds
=====================================
gnormi= 1.00197836 gnorms= 0.06126782 gnormp= 0.17490907 gnorm= 1.23815525
ecorri= -0.00395190 ecorrs= -0.13813204 ecorrp= -0.69950944 ecorr= -0.91303995
Reference coefficients greater than 0.0500000
=============================================
2222222220022222// 0.7223793
22222222//02222220 -0.5851089
2222222/20/2222220 -0.1923141
2222222202022222// -0.1269557
22222222//02222202 0.1157232
2222222/\/\22222// 0.1107537
2222222////22222\\ -0.0777505
22222222/0/22222\/ -0.0748738
2222222/2/022222/\ -0.0716039
2222222/20/2222202 0.0644039
2222222/02/2222220 0.0637439
2222222/2/02222220 -0.0579293
222222222//2222200 -0.0535532
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 0.00197836 -0.00395190 0.90446515
Singles 0.06126782 -0.13813203 -0.29971735
Pairs 0.17490907 -0.69950942 -1.51778775
Total 1.23815525 -0.84159335 -0.91303995
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.70619075
Nuclear energy 206.52197735
Kinetic energy 247.56763167
One electron energy -741.42015477
Two electron energy 287.27894672
Virial quotient -1.00020842
Correlation energy -0.91303995
!RSPT2 STATE 1.1 Energy -247.619230698232
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.80637455
Dipole moment /Debye 0.00000000 0.00000000 -2.04946542
!RSPT expec <1.1|H|1.1> -247.457075635021
Correlation energy -0.92971206
!RSPT3 STATE 1.1 Energy -247.635902809082
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 414.38 184.25 131.95 16.13 81.86 0.02
REAL TIME * 444.32 SEC
DISK USED * 12.15 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: 77 conf 95 CSFs
N elec internal: 8673 conf 17815 CSFs
N-1 el internal: 11646 conf 40362 CSFs
N-2 el internal: 7608 conf 40722 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 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
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: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -246.85247250
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-03
Number of N-2 electron functions: 324
Number of N-1 electron functions: 40362
Number of internal configurations: 7705
Number of singly external configurations: 2778668
Number of doubly external configurations: 5521730
Total number of contracted configurations: 8308103
Total number of uncontracted configurations: 736778066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.21D-02 FXMAX= 0.28D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35617986
Zeroth-order valence energy: -13.31613127
Zeroth-order total energy: -115.15033377
First-order energy: -131.70213873
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.11 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.05823645 -0.01747093 -246.86994344 -0.01747093 -0.83954511 0.58D-01 0.17D+00 1.47
2 1 1 1.22901695 -0.90952783 -247.76200033 -0.89205690 0.00106694 0.47D-04 0.13D-03 5.90
3 1 1 1.22849605 -0.90987510 -247.76234760 -0.00034727 -0.00039378 0.69D-06 0.14D-06 10.36
4 1 1 1.22854240 -0.90989091 -247.76236341 -0.00001581 0.00000468 0.10D-08 0.26D-08 14.81
5 1 1 1.22854165 -0.90989067 -247.76236317 0.00000024 -0.00000148 0.22D-10 0.53D-11 19.01
6 1 1 1.22854182 -0.90989071 -247.76236322 -0.00000005 0.00000002 0.59D-13 0.12D-12 23.50
Energies without level shift correction:
6 1 1 1.22854182 -0.84132817 -247.69380067
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00428813 0.00193319
Space S -0.14679719 0.05739330
Space P -0.69024285 0.16921534
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.3%
S 8.6% 4.9%
P 0.3% 75.4% 3.5%
Initialization: 1.7%
Other: 2.2%
Total CPU: 23.5 seconds
=====================================
gnormi= 1.00193319 gnorms= 0.05739330 gnormp= 0.16921534 gnorm= 1.22854182
ecorri= -0.00428813 ecorrs= -0.14679719 ecorrp= -0.69024285 ecorr= -0.90989071
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9381800
22222222//022222\\ 0.1642553
222222220202222220 -0.1512745
222222222002222202 -0.1504071
2222222/\/\2222220 0.1126476
2222222/20/22222\\ 0.1068400
22222222/\022222/\ -0.0650881
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 0.00193319 -0.00428813 0.90061552
Singles 0.05739330 -0.14679718 -0.31752032
Pairs 0.16921534 -0.69024283 -1.49298591
Total 1.22854182 -0.84132815 -0.90989071
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.85247250
Nuclear energy 206.52197735
Kinetic energy 247.16426835
One electron energy -741.58690325
Two electron energy 287.30256268
Virial quotient -1.00241983
Correlation energy -0.90989071
!RSPT2 STATE 1.1 Energy -247.762363217530
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86618195
Dipole moment /Debye 0.00000000 0.00000000 -2.20147072
!RSPT expec <1.1|H|1.1> -247.616237391865
Correlation energy -0.93831710
!RSPT3 STATE 1.1 Energy -247.790789606905
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.60 500 610 700 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 * 536.77 122.38 184.25 131.95 16.13 81.86 0.02
REAL TIME * 568.84 SEC
DISK USED * 12.15 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 Triplet
Number of electrons: 42
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 57 conf 93 CSFs
N elec internal: 8473 conf 26757 CSFs
N-1 el internal: 11022 conf 67806 CSFs
N-2 el internal: 5952 conf 70818 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 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
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: 12
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -246.70619075
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-03
Number of N-2 electron functions: 324
Number of N-1 electron functions: 67806
Number of internal configurations: 11583
Number of singly external configurations: 4650828
Number of doubly external configurations: 5521730
Total number of contracted configurations: 10184141
Total number of uncontracted configurations: 1280731280
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.21D-02 FXMAX= 0.28D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35617986
Zeroth-order valence energy: -13.02371208
Zeroth-order total energy: -114.85791458
First-order energy: -131.84827616
Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.13 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 614749 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 1.05119087 -0.01535726 -246.72154801 -0.01535726 -0.82513230 0.51D-01 0.17D+00 1.92
2 1 1 1.22403062 -0.89421069 -247.60040144 -0.87885343 0.00058136 0.52D-04 0.94D-04 9.05
3 1 1 1.22378440 -0.89453084 -247.60072158 -0.00032014 -0.00028084 0.52D-06 0.16D-06 16.22
4 1 1 1.22384070 -0.89454925 -247.60073999 -0.00001841 0.00000245 0.13D-08 0.23D-08 23.39
5 1 1 1.22384072 -0.89454924 -247.60073999 0.00000001 -0.00000109 0.23D-10 0.74D-11 30.51
Energies without level shift correction:
5 1 1 1.22384072 -0.82739703 -247.53358777
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00367977 0.00169252
Space S -0.12935401 0.05080775
Space P -0.69436324 0.17134046
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.6%
S 7.5% 7.5%
P 0.3% 75.8% 2.2%
Initialization: 1.4%
Other: 1.7%
Total CPU: 30.5 seconds
=====================================
gnormi= 1.00169252 gnorms= 0.05080775 gnormp= 0.17134046 gnorm= 1.22384072
ecorri= -0.00367977 ecorrs= -0.12935401 ecorrp= -0.69436324 ecorr= -0.89454924
Reference coefficients greater than 0.0500000
=============================================
2222222220022222// 0.7223793
22222222//02222220 -0.5851089
2222222/20/2222220 -0.1923141
2222222202022222// -0.1269557
22222222//02222202 0.1157232
2222222/\/\22222// 0.1107537
2222222////22222\\ -0.0777505
22222222/0/22222\/ -0.0748738
2222222/2/022222/\ -0.0716039
2222222/20/2222202 0.0644039
2222222/02/2222220 0.0637439
2222222/2/02222220 -0.0579293
222222222//2222200 -0.0535532
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 0.00169252 -0.00367976 0.88659240
Singles 0.05080775 -0.12935401 -0.27970498
Pairs 0.17134046 -0.69436324 -1.50143666
Total 1.22384072 -0.82739702 -0.89454924
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.70619075
Nuclear energy 206.52197735
Kinetic energy 247.57480742
One electron energy -741.46656210
Two electron energy 287.34384476
Virial quotient -1.00010475
Correlation energy -0.89454924
!RSPT2 STATE 1.1 Energy -247.600739987614
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.80964151
Dipole moment /Debye 0.00000000 0.00000000 -2.05776867
!RSPT expec <1.1|H|1.1> -247.463582789277
Correlation energy -0.92692743
!RSPT3 STATE 1.1 Energy -247.633118171992
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 20.60 500 610 700 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 * 713.17 176.39 122.38 184.25 131.95 16.13 81.86 0.02
REAL TIME * 747.59 SEC
DISK USED * 12.15 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -247.633118171992
RS3 RS3 RS3 RS3 MULTI
-247.63311817 -247.79078961 -247.63590281 -247.79087284 -246.70619075
**********************************************************************************************************************************
Molpro calculation terminated