CASPT3/Data/archive/pyridine_cas10pt3_avtz_S0min_sa3_2B2_triplet.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

1719 lines
75 KiB
Plaintext

Working directory : /state/partition1/1196456/molpro.kLlv2lQI2f/
Global scratch directory : /state/partition1/1196456/molpro.kLlv2lQI2f/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1196456/molpro.kLlv2lQI2f/
id : irsamc
Nodes nprocs
compute-13-1.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
***,pyridine, CASPT3(6,10)/aug-cc-pVTZ 1A1 and triplet 1B2(pi,pi*),2B2(pi,pi*) calcu
memory,3000,m
file,2,pyrid_sa3cas10_avtz_3b2.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,11,7,7,3
closed,11,0,7,0
wf,42,1,0
wf,42,3,2
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,3,2}
{RS3,shift=0.3
wf,42,3,2
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,3,2}
{RS3,shift=0.3,ipea=0.25
wf,42,3,2
state,1,2}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.09 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * pyridine, CASPT3(6,10)/aug-cc-pVTZ 1A1 and triplet 1B2(pi,pi*),2B2(pi,
64 bit serial version DATE: 25-Jan-22 TIME: 22:48:39
**********************************************************************************************************************************
SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
**********************************************************************************************************************************
Memory per process: 3000 MW
Total memory per node: 3000 MW
GA preallocation disabled
GA check disabled
Variable memory set to 3000.0 MW
Permanent file 2 pyrid_sa3cas10_avtz_3b2.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(2:3) = 0.00000000 0.00000000
_DMY(2:3) = 0.00000000 0.00000000
_DMZ(1:3) = -0.90424064 -0.80849051 -1.53293817
_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(1:3) = -246.86262442 -246.68528267 -246.60783340
_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(1:3) = -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:3) = 1.51142197 1.51142197 1.51142197
_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:3) = -2.21266632 -2.21266632 -2.21266632
_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.04079950
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 * 0.13 0.01
REAL TIME * 0.17 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: 14.95 SEC, REAL TIME: 19.58 SEC
SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 7.83 SEC, REAL TIME: 10.21 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 * 59.89 59.75 0.01
REAL TIME * 70.14 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: 10 ( 0 7 0 3 )
Number of external orbitals: 363 ( 130 66 112 55 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 2528 (7232 determinants, 14400 intermediate states)
State symmetry 2
Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3
Number of states: 2
Number of CSFs: 3486 (4746 determinants, 9450 intermediate states)
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2141.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.33333
Weight factors for state symmetry 2: 0.33333 0.33333
Number of orbital rotations: 2841 ( 0 closed/active, 2214 closed/virtual, 0 active/active, 627 active/virtual )
Total number of variables: 19565
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 18 48 0 -246.71858016 -246.71858016 -0.00000000 0.00002831 0.00000001 0.00000006 0.40E-04 9.75
CONVERGENCE REACHED! Final gradient: 0.00000003 ( 0.34E-07)
Final energy: -246.71858016
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 0.99926
3.1 2.00000 0.00000 1 1 s 0.99449
4.1 2.00000 0.00000 2 1 s 0.99310
5.1 2.00000 0.00000 2 2 s 0.28419 2 4 s -0.29402 4 2 s 0.54284 6 2 s 0.62976
8 3 s 0.38087 10 3 s -0.34521
6.1 2.00000 0.00000 1 2 s 0.58231 2 2 s 0.58079 6 2 s -0.38151
7.1 2.00000 0.00000 1 2 s -0.47519 2 2 s 0.27734 2 1 pz 0.35326 4 2 s 0.40304
4 1 pz -0.27807 4 1 py 0.25622 6 2 s -0.30672 7 1 s -0.30987
10 1 s 0.25007
8.1 2.00000 0.00000 1 1 pz -0.36414 2 1 py 0.36378 4 1 pz 0.28181 4 1 py 0.32079
7 1 s 0.37116 8 1 s 0.37025 8 3 s -0.33703 10 1 s 0.42246
9.1 2.00000 0.00000 2 2 s 0.31395 2 4 s 0.25956 2 5 s 0.25988 2 1 py 0.38886
4 2 s -0.32912 4 1 py -0.30656 8 1 s 0.63542 10 1 s -0.49128
10.1 2.00000 0.00000 1 4 s -0.25848 1 1 pz 0.54786 2 1 pz -0.32926 4 1 pz 0.31358
6 1 pz 0.33225 7 1 s -0.58417 7 3 s 0.34968 10 1 s 0.27351
11.1 2.00000 0.00000 2 1 pz 0.39711 4 1 pz -0.40043 6 2 s 0.29066 6 1 pz 0.70967
10 1 s -0.30163
1.2 1.00000 0.00000 2 1 px 0.28130 4 1 px 0.52439 6 1 px 0.52150
2.2 1.00000 0.00000 1 1 px -0.56986 2 1 px -0.48904 6 1 px 0.35992
3.2 1.00000 0.00000 1 1 px 0.48704 2 1 px -0.30599 4 1 px -0.49690 6 1 px 0.58987
4.2 1.00000 0.00000 1 1 px -0.59460 2 1 px 0.84429 4 1 px -0.60934 6 1 px 0.46879
5.2 1.00000 0.00000 1 1 px -0.50322 1 4 px 0.25380 2 3 px 0.27816 4 1 px -0.41110
6 1 px -0.93536 6 3 px 0.78930 6 4 px 0.34839
6.2 1.00000 0.00000 1 4 px -0.43013 2 1 px -0.66320 2 3 px 0.40849 2 4 px 0.46833
4 1 px -0.71685 4 3 px 0.36315 6 1 px 0.48497
7.2 1.00000 0.00000 1 1 px -0.88694 1 3 px 0.71870 1 4 px 0.47002 2 1 px -0.30407
2 3 px 0.27073 4 1 px 0.66145 4 3 px -0.50905 6 1 px 0.28528
1.3 2.00000 0.00000 4 1 s 0.99918
2.3 2.00000 0.00000 2 1 s 0.99889
3.3 2.00000 0.00000 2 2 s 0.63419 4 2 s 0.65095
4.3 2.00000 0.00000 1 1 py -0.30032 2 2 s -0.52006 4 2 s 0.50296 4 1 pz 0.28958
6 1 py 0.36381 8 1 s -0.33332 8 3 s 0.27306 10 1 s 0.31288
5.3 2.00000 0.00000 1 1 py -0.41238 2 1 pz 0.53503 4 1 py 0.34853 4 1 pz -0.48256
6 1 py -0.42136
6.3 2.00000 0.00000 2 4 s 0.31114 2 1 py 0.48364 2 1 pz -0.34128 4 4 s 0.26051
4 1 py 0.37787 4 1 pz 0.37380 8 1 s 0.55172 10 1 s 0.47172
7.3 2.00000 0.00000 1 1 py -0.41198 2 1 py 0.48698 4 1 py -0.49810 6 1 py 0.33808
8 1 s 0.46599 10 1 s -0.55804 10 3 s 0.31046
1.4 1.00000 0.00000 2 1 px 0.62638 4 1 px 0.59373
2.4 1.00000 0.00000 2 1 px -0.67014 4 1 px 0.73678
3.4 1.00000 0.00000 2 2 d1+ 0.35150 4 1 px -0.42261 4 3 px 0.45801
CI Coefficients of symmetry 1
=============================
2200000 200 0.93875079
2200000 020 -0.14025927
2020000 200 -0.11581255
2bb0000 aa0 0.07259429
2aa0000 bb0 0.07259429
2ab0000 ab0 -0.07075008
2ba0000 ba0 -0.07075008
0220000 200 -0.06102268
2220000 000 -0.05487280
Energy: -246.86262441
CI Coefficients of symmetry 3
=============================
22a0000 a00 0.84009555 -0.42119409
2a00000 2a0 0.37555190 0.82068492
220a000 a00 -0.06802315 -0.18728897
2aba000 a00 -0.12342071 -0.06250941
aba0000 2a0 -0.11605888 -0.03746472
a200000 2a0 0.11587870 -0.08879141
22a0000 0a0 0.03013682 0.10544306
220a000 0a0 -0.09935327 -0.06649772
a200000 a20 -0.09849278 -0.01626811
2aaa000 b00 0.09419931 0.01949643
2a20000 0a0 -0.02109159 -0.09302452
aaa0000 2b0 0.08974996 0.04536092
20a0000 2a0 -0.07943796 -0.06649983
2a00000 a20 0.01116117 0.07879642
0a20000 2a0 -0.04000908 -0.07024814
02a0000 2a0 0.07015685 0.02366204
20a0000 a20 -0.05958224 0.02758225
2aab000 a00 0.05558791 0.04068085
02a0000 a20 -0.05292272 0.02361519
22000a0 a00 -0.00660037 0.05257537
baa0000 2a0 0.05098854 0.01010684
20a2000 a00 -0.05042523 0.02227011
Energy: -246.68528272 -246.60783336
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -246.862624410539
Nuclear energy 206.52197735
Kinetic energy 246.63354855
One electron energy -742.06287585
Two electron energy 288.67827408
Virial ratio 2.00092881
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90424060
Dipole moment /Debye 0.00000000 0.00000000 -2.29819982
Results for state 1.3
=====================
!MCSCF STATE 1.3 Energy -246.685282719481
Nuclear energy 206.52197735
Kinetic energy 246.91704390
One electron energy -741.63977505
Two electron energy 288.43251497
Virial ratio 1.99906138
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.80849018
Dipole moment /Debye 0.00000000 0.00000000 -2.05484248
Results for state 2.3
=====================
!MCSCF STATE 2.3 Energy -246.607833360878
Nuclear energy 206.52197735
Kinetic energy 246.91394912
One electron energy -741.57983776
Two electron energy 288.45002705
Virial ratio 1.99876023
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.53293447
Dipole moment /Debye 0.00000000 0.00000000 -3.89607558
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|DMZ|1.1> -0.904240599699 au = -2.298199823384 Debye
!MCSCF expec <1.3|DMZ|1.3> -0.808490182689 au = -2.054842478519 Debye
!MCSCF expec <2.3|DMZ|2.3> -1.532934465772 au = -3.896075579516 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.54721 6 1 s 0.99904
2.1 2.00000 -11.25686 4 1 s 0.99926
3.1 2.00000 -11.25358 1 1 s 0.99449
4.1 2.00000 -11.24577 2 1 s 0.99310
5.1 2.00000 -1.25088 2 2 s 0.28419 2 4 s -0.29402 4 2 s 0.54284 6 2 s 0.62976
8 3 s 0.38087 10 3 s -0.34521
6.1 2.00000 -1.09062 1 2 s 0.58231 2 2 s 0.58079 6 2 s -0.38151
7.1 2.00000 -0.85870 1 2 s -0.47519 2 2 s 0.27734 2 1 pz 0.35326 4 2 s 0.40304
4 1 pz -0.27807 4 1 py 0.25622 6 2 s -0.30672 7 1 s -0.30987
10 1 s 0.25007
8.1 2.00000 -0.72096 1 1 pz -0.36413 2 1 py 0.36378 4 1 pz 0.28181 4 1 py 0.32079
7 1 s 0.37116 8 1 s 0.37025 8 3 s -0.33703 10 1 s 0.42246
9.1 2.00000 -0.65423 2 2 s 0.31395 2 4 s 0.25956 2 5 s 0.25988 2 1 py 0.38887
4 2 s -0.32912 4 1 py -0.30656 8 1 s 0.63542 10 1 s -0.49128
10.1 2.00000 -0.57513 1 4 s -0.25848 1 1 pz 0.54786 2 1 pz -0.32926 4 1 pz 0.31358
6 1 pz 0.33225 7 1 s -0.58417 7 3 s 0.34968 10 1 s 0.27351
11.1 2.00000 -0.41129 2 1 pz 0.39711 4 1 pz -0.40043 6 2 s 0.29066 6 1 pz 0.70967
10 1 s -0.30163
1.2 1.92236 -0.51676 2 1 px 0.36501 4 1 px 0.48776 6 1 px 0.44243
2.2 1.63870 -0.34360 1 1 px -0.50954 2 1 px -0.42737 6 1 px 0.44643
3.2 0.38823 0.06679 1 1 px 0.48284 2 1 px -0.33425 4 1 px -0.36266 6 1 px 0.48676
4.2 0.06383 0.36437 1 1 px -0.50049 2 1 px 0.90139 4 1 px -0.56856 6 1 px 0.45266
5.2 0.00701 0.48735 1 1 px -0.79906 1 3 px 0.47907 2 1 px -0.54098 2 3 px 0.57776
4 1 px -0.57253
6.2 0.00744 0.54327 1 1 px -0.73822 1 3 px 0.56908 1 4 px 0.57259 2 4 px -0.39248
4 1 px 0.98256 4 3 px -0.60274
7.2 0.00841 0.78431 1 4 px 0.33500 2 1 px 0.35651 2 4 px -0.29832 4 3 d1+ 0.26336
6 1 px -1.14819 6 3 px 0.79010 6 4 px 0.36590
1.3 2.00000 -11.25687 4 1 s 0.99918
2.3 2.00000 -11.24587 2 1 s 0.99889
3.3 2.00000 -1.03136 2 2 s 0.63419 4 2 s 0.65095
4.3 2.00000 -0.85388 1 1 py -0.30032 2 2 s -0.52006 4 2 s 0.50296 4 1 pz 0.28958
6 1 py 0.36381 8 1 s -0.33332 8 3 s 0.27306 10 1 s 0.31288
5.3 2.00000 -0.65887 1 1 py -0.41238 2 1 pz 0.53503 4 1 py 0.34853 4 1 pz -0.48256
6 1 py -0.42136
6.3 2.00000 -0.59844 2 4 s 0.31114 2 1 py 0.48364 2 1 pz -0.34128 4 4 s 0.26051
4 1 py 0.37787 4 1 pz 0.37380 8 1 s 0.55172 10 1 s 0.47172
7.3 2.00000 -0.51807 1 1 py -0.41198 2 1 py 0.48698 4 1 py -0.49810 6 1 py 0.33808
8 1 s 0.46599 10 1 s -0.55804 10 3 s 0.31046
1.4 1.58507 -0.30002 2 1 px 0.62278 4 1 px 0.59649
2.4 0.37446 0.09478 2 1 px -0.67351 4 1 px 0.72925
3.4 0.00449 0.81604 2 2 d1+ 0.35099 4 1 px -0.43170 4 3 px 0.45679
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
=============================
2200000 200 0.93972719
2200000 020 -0.14032565
2020000 200 -0.12608311
2aa0000 bb0 0.07791541
2bb0000 aa0 0.07791541
2ba0000 ba0 -0.07481849
2ab0000 ab0 -0.07481849
a20a000 bb0 0.05536313
b20b000 aa0 0.05536313
2220000 000 -0.05419938
baab000 200 -0.05387382
abba000 200 -0.05387382
Energy: -246.86262441
CI Coefficients of symmetry 3
=============================
22a0000 a00 0.84092873 -0.40584918
2a00000 2a0 0.38784099 0.78997670
a200000 2a0 0.05075191 -0.23054266
220a000 a00 -0.00518506 -0.22467649
aba0000 2a0 -0.13425593 -0.05556865
2aba000 a00 -0.12401307 -0.05263280
22a0000 0a0 0.03500052 0.11291441
a200000 a20 -0.09802656 -0.03125188
2aaa000 b00 0.09605877 0.02406624
220a000 0a0 -0.09518020 -0.05829240
2a20000 0a0 -0.02123212 -0.09238235
aaa0000 2b0 0.08805525 0.03987546
2a00000 a20 -0.00560596 0.07897629
baa0000 2a0 0.07391677 0.03109353
20a0000 2a0 -0.05572974 -0.07143414
20a0000 a20 -0.06001082 0.03044303
22000a0 a00 -0.05896342 0.01472582
2a20000 a00 0.00413932 -0.05611682
2aab000 a00 0.05553659 0.03490556
0a20000 2a0 -0.03589326 -0.05382418
02a0000 a20 -0.05210452 0.01642734
Energy: -246.68528272 -246.60783336
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3742.99 500 700 610 900 950 970 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 * 77.30 17.41 59.75 0.01
REAL TIME * 88.92 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: 7
Maximum number of spin couplings: 132
Reference space: 1492 conf 2528 CSFs
N elec internal: 587400 conf 2624490 CSFs
N-1 el internal: 405372 conf 2751540 CSFs
N-2 el internal: 134415 conf 1266231 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 363 ( 130 66 112 55 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 6.57 sec, npass= 1 Memory used: 10.26 MW
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -246.86262441
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2751540
Number of internal configurations: 1230006
Number of singly external configurations: 175098074
Number of doubly external configurations: 7987147
Total number of contracted configurations: 184315227
Total number of uncontracted configurations:22951653352
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.90D-02 FXMAX= 0.84D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35630405
Zeroth-order valence energy: -20.68744171
Zeroth-order total energy: -122.52176841
First-order energy: -124.34085600
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 45.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10135702 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 1.07448827 -0.02234648 -246.88497089 -0.02234648 -0.83434406 0.74D-01 0.15D+00 553.41
2 1 1 1.22988223 -0.90331047 -247.76593488 -0.88096399 0.00298828 0.19D-03 0.40D-03 1069.04
3 1 1 1.22862948 -0.90463166 -247.76725607 -0.00132119 -0.00126417 0.10D-04 0.28D-05 1583.60
4 1 1 1.22880126 -0.90471583 -247.76734024 -0.00008417 0.00005806 0.98D-07 0.27D-06 2096.69
5 1 1 1.22880572 -0.90471810 -247.76734251 -0.00000227 -0.00002617 0.12D-07 0.33D-08 2609.64
6 1 1 1.22880905 -0.90471914 -247.76734355 -0.00000104 0.00000132 0.18D-09 0.43D-09 3121.62
7 1 1 1.22880944 -0.90471925 -247.76734366 -0.00000011 -0.00000076 0.24D-10 0.85D-11 3633.95
8 1 1 1.22880954 -0.90471928 -247.76734369 -0.00000003 0.00000004 0.60D-12 0.11D-11 4147.13
Energies without level shift correction:
8 1 1 1.22880954 -0.83607642 -247.69870083
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00886956 0.00353930
Space S -0.19224216 0.07249377
Space P -0.63496470 0.15277648
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 11.2%
S 9.7% 6.3%
P 0.0% 70.3% 0.0%
Initialization: 1.5%
Other: 1.0%
Total CPU: 4147.1 seconds
=====================================
gnormi= 1.00353930 gnorms= 0.07249377 gnormp= 0.15277648 gnorm= 1.22880954
ecorri= -0.00886956 ecorrs= -0.19224216 ecorrp= -0.63496470 ecorr= -0.90471928
Reference coefficients greater than 0.0500000
=============================================
2222222220000022222200 0.9397272
2222222220000022222020 -0.1403257
22222222//000022222\\0 0.1349537
2222222202000022222200 -0.1260827
2222222/20/00022222\\0 0.0958918
2222222/\/\00022222200 0.0920074
22222222/\000022222/\0 -0.0717215
2222222222000022222000 -0.0541996
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 0.00353930 -0.00886956 0.88552373
Singles 0.07249377 -0.19224215 -0.41605093
Pairs 0.15277648 -0.63496467 -1.37419208
Total 1.22880954 -0.83607638 -0.90471928
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.86262441
Nuclear energy 206.52197735
Kinetic energy 247.15720455
One electron energy -741.56429077
Two electron energy 287.27496973
Virial quotient -1.00246863
Correlation energy -0.90471928
!RSPT2 STATE 1.1 Energy -247.767343694615
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91581256
Dipole moment /Debye 0.00000000 0.00000000 -2.32761087
!RSPT expec <1.1|H|1.1> -247.619218339027
Correlation energy -0.92970984
!RSPT3 STATE 1.1 Energy -247.792334247420
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3742.99 500 700 610 900 950 970 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 * 31596.24 31518.94 17.41 59.75 0.01
REAL TIME * 31669.52 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: 3 Triplet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 1358 conf 3486 CSFs
N elec internal: 557334 conf 4610898 CSFs
N-1 el internal: 374718 conf 4990140 CSFs
N-2 el internal: 123963 conf 2491287 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 363 ( 130 66 112 55 )
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: 16
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -246.68528272
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 4990140
Number of internal configurations: 2167282
Number of singly external configurations: 317236578
Number of doubly external configurations: 7987147
Total number of contracted configurations: 327391007
Total number of uncontracted configurations:45148729066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.15D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35630405
Zeroth-order valence energy: -20.29131809
Zeroth-order total energy: -122.12564479
First-order energy: -124.55963793
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 75.72 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10890631 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 1.08216517 -0.02464955 -246.70993227 -0.02464955 -0.84179172 0.82D-01 0.16D+00 1042.79
2 1 1 1.23908177 -0.91346046 -247.59874318 -0.88881091 0.00300228 0.25D-03 0.54D-03 1763.09
3 1 1 1.23843562 -0.91536095 -247.60064367 -0.00190049 -0.00157361 0.18D-04 0.44D-05 2479.24
4 1 1 1.23865825 -0.91547695 -247.60075967 -0.00011600 0.00008092 0.20D-06 0.64D-06 3193.07
5 1 1 1.23867326 -0.91548325 -247.60076597 -0.00000630 -0.00004087 0.40D-07 0.89D-08 3906.68
6 1 1 1.23867798 -0.91548476 -247.60076748 -0.00000151 0.00000248 0.68D-09 0.21D-08 4618.54
7 1 1 1.23867914 -0.91548511 -247.60076783 -0.00000035 -0.00000154 0.19D-09 0.47D-10 5330.78
8 1 1 1.23867932 -0.91548516 -247.60076788 -0.00000006 0.00000010 0.49D-11 0.13D-10 6043.35
Energies without level shift correction:
8 1 1 1.23867932 -0.84388137 -247.52916409
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00886385 0.00367356
Space S -0.19691179 0.08011617
Space P -0.63810573 0.15488959
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 15.1%
S 10.6% 13.2%
P 0.0% 58.5% 0.0%
Initialization: 1.4%
Other: 1.2%
Total CPU: 6043.4 seconds
=====================================
gnormi= 1.00367356 gnorms= 0.08011617 gnormp= 0.15488959 gnorm= 1.23867932
ecorri= -0.00886385 ecorrs= -0.19691179 ecorrp= -0.63810573 ecorr= -0.91548516
Reference coefficients greater than 0.0500000
=============================================
222222222/000022222/00 0.8409286
22222222/00000222222/0 0.3878413
2222222/\/0000222222/0 -0.1472004
22222222///00022222\00 0.1109190
22222222//\00022222/00 0.1072338
2222222///0000222222\0 0.1016773
2222222/20000022222/20 -0.0980266
2222222220/000222220/0 -0.0951803
22222222/\/00022222/00 -0.0681869
222222220/000022222/20 -0.0600108
222222222000/022222/00 -0.0589634
222222220/0000222222/0 -0.0557298
2222222/2//000222220\0 0.0546147
222222202/000022222/20 -0.0521046
2222222/200000222222/0 0.0507517
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00367356 -0.00886385 0.89625316
Singles 0.08011617 -0.19691177 -0.42723970
Pairs 0.15488959 -0.63810565 -1.38449862
Total 1.23867932 -0.84388127 -0.91548516
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.68528272
Nuclear energy 206.52197735
Kinetic energy 247.45290705
One electron energy -741.25468872
Two electron energy 287.13194348
Virial quotient -1.00059753
Correlation energy -0.91548516
!RSPT2 STATE 1.3 Energy -247.600767882914
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.81511817
Dipole moment /Debye 0.00000000 0.00000000 -2.07168804
!RSPT expec <1.3|H|1.3> -247.438263364541
Correlation energy -0.93270156
!RSPT3 STATE 1.3 Energy -247.617984275969
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3742.99 500 700 610 900 950 970 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 * 75887.72 44291.48 31518.94 17.41 59.75 0.01
REAL TIME * 76062.83 SEC
DISK USED * 16.20 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: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 3 Triplet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 1358 conf 3486 CSFs
N elec internal: 557334 conf 4610898 CSFs
N-1 el internal: 374718 conf 4990140 CSFs
N-2 el internal: 123963 conf 2491287 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 363 ( 130 66 112 55 )
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: 16
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -246.60783336
1 -246.68528272
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 4990140
Number of internal configurations: 2167282
Number of singly external configurations: 317236578
Number of doubly external configurations: 7987147
Total number of contracted configurations: 327391007
Total number of uncontracted configurations:45148729066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.20D-01 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35630405
Zeroth-order valence energy: -20.26327029
Zeroth-order total energy: -122.09759699
First-order energy: -124.51023638
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 75.70 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10890631 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 2 1.09114215 -0.02734264 -246.63517601 -0.02734264 -0.86116027 0.91D-01 0.16D+00 3469.36
2 1 2 1.25111131 -0.93736088 -247.54519424 -0.91001824 0.00284529 0.28D-03 0.49D-03 4190.27
3 1 2 1.25031143 -0.93911030 -247.54694366 -0.00174942 -0.00144465 0.15D-04 0.41D-05 4907.12
4 1 2 1.25055982 -0.93922620 -247.54705956 -0.00011590 0.00006721 0.18D-06 0.47D-06 5621.92
5 1 2 1.25056766 -0.93922995 -247.54706331 -0.00000375 -0.00003352 0.27D-07 0.79D-08 6336.73
6 1 2 1.25057256 -0.93923149 -247.54706485 -0.00000154 0.00000187 0.58D-09 0.13D-08 7048.95
7 1 2 1.25057323 -0.93923169 -247.54706505 -0.00000020 -0.00000115 0.11D-09 0.41D-10 7761.69
8 1 2 1.25057342 -0.93923174 -247.54706511 -0.00000006 0.00000007 0.43D-11 0.76D-11 8474.47
Energies without level shift correction:
8 1 2 1.25057342 -0.86405972 -247.47189308
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00949958 0.00401485
Space S -0.21044073 0.08913808
Space P -0.64411941 0.15742049
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 39.4%
S 7.6% 9.4%
P 0.0% 41.7% 0.0%
Initialization: 1.0%
Other: 0.9%
Total CPU: 8474.5 seconds
=====================================
gnormi= 1.00401485 gnorms= 0.08913808 gnormp= 0.15742049 gnorm= 1.25057342
ecorri= -0.00949958 ecorrs= -0.21044073 ecorrp= -0.64411941 ecorr= -0.93923174
Reference coefficients greater than 0.0500000
=============================================
22222222/00000222222/0 0.7899849
222222222/000022222/00 -0.4058549
2222222/200000222222/0 -0.2305262
2222222220/00022222/00 -0.2246652
222222222/0000222220/0 0.1129073
22222222/20000222220/0 -0.0923837
22222222/0000022222/20 0.0789703
222222220/0000222222/0 -0.0714274
2222222/\/0000222222/0 -0.0612826
2222222220/000222220/0 -0.0582927
22222222/2000022222/00 -0.0561101
22222220/20000222222/0 -0.0538244
22222222//\00022222/00 0.0525768
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00401485 -0.00949958 0.91857961
Singles 0.08913808 -0.21044071 -0.45749755
Pairs 0.15742049 -0.64411936 -1.40031380
Total 1.25057342 -0.86405964 -0.93923174
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.60783336
Nuclear energy 206.52197735
Kinetic energy 247.43231543
One electron energy -741.09018947
Two electron energy 287.02114701
Virial quotient -1.00046376
Correlation energy -0.93923174
!RSPT2 STATE 2.3 Energy -247.547065105789
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.48840455
Dipole moment /Debye 0.00000000 0.00000000 -3.78289923
!RSPT expec <2.3|H|2.3> -247.368503281491
Correlation energy -0.95127358
!RSPT3 STATE 2.3 Energy -247.559106940881
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3742.99 500 700 610 900 950 970 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 * 122598.67 46710.95 44291.48 31518.94 17.41 59.75 0.01
REAL TIME * 122876.42 SEC
DISK USED * 16.25 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: 7
Maximum number of spin couplings: 132
Reference space: 1492 conf 2528 CSFs
N elec internal: 587400 conf 2624490 CSFs
N-1 el internal: 405372 conf 2751540 CSFs
N-2 el internal: 134415 conf 1266231 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 363 ( 130 66 112 55 )
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 -246.86262441
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2751540
Number of internal configurations: 1230006
Number of singly external configurations: 175098074
Number of doubly external configurations: 7987147
Total number of contracted configurations: 184315227
Total number of uncontracted configurations:22951653352
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.90D-02 FXMAX= 0.84D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35630405
Zeroth-order valence energy: -13.30233594
Zeroth-order total energy: -115.13666264
First-order energy: -131.72596178
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 45.12 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10135702 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 1.07100375 -0.02130112 -246.88392553 -0.02130112 -0.82975645 0.71D-01 0.15D+00 543.74
2 1 1 1.22572455 -0.89754313 -247.76016754 -0.87624201 0.00291819 0.18D-03 0.38D-03 1059.04
3 1 1 1.22447488 -0.89880517 -247.76142959 -0.00126204 -0.00121632 0.95D-05 0.26D-05 1572.85
4 1 1 1.22464050 -0.89888550 -247.76150991 -0.00008033 0.00005571 0.88D-07 0.24D-06 2085.46
5 1 1 1.22464344 -0.89888722 -247.76151163 -0.00000172 -0.00002445 0.98D-08 0.28D-08 2598.21
6 1 1 1.22464656 -0.89888820 -247.76151261 -0.00000098 0.00000124 0.14D-09 0.33D-09 3110.18
7 1 1 1.22464686 -0.89888828 -247.76151269 -0.00000008 -0.00000068 0.18D-10 0.63D-11 3622.17
Energies without level shift correction:
7 1 1 1.22464686 -0.83149422 -247.69411863
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00871969 0.00338969
Space S -0.18876317 0.06913696
Space P -0.63401136 0.15212022
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 12.8%
S 9.6% 6.1%
P 0.0% 69.0% 0.0%
Initialization: 1.4%
Other: 1.0%
Total CPU: 3622.2 seconds
=====================================
gnormi= 1.00338969 gnorms= 0.06913696 gnormp= 0.15212022 gnorm= 1.22464686
ecorri= -0.00871969 ecorrs= -0.18876317 ecorrp= -0.63401136 ecorr= -0.89888828
Reference coefficients greater than 0.0500000
=============================================
2222222220000022222200 0.9397272
2222222220000022222020 -0.1403257
22222222//000022222\\0 0.1349537
2222222202000022222200 -0.1260827
2222222/20/00022222\\0 0.0958918
2222222/\/\00022222200 0.0920074
22222222/\000022222/\0 -0.0717215
2222222222000022222000 -0.0541996
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 0.00338969 -0.00871969 0.88003544
Singles 0.06913696 -0.18876318 -0.40812552
Pairs 0.15212022 -0.63401138 -1.37079820
Total 1.22464686 -0.83149425 -0.89888828
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.86262441
Nuclear energy 206.52197735
Kinetic energy 247.15514503
One electron energy -741.57982094
Two electron energy 287.29633090
Virial quotient -1.00245339
Correlation energy -0.89888828
!RSPT2 STATE 1.1 Energy -247.761512689678
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91336378
Dipole moment /Debye 0.00000000 0.00000000 -2.32138713
!RSPT expec <1.1|H|1.1> -247.621878029015
Correlation energy -0.92981765
!RSPT3 STATE 1.1 Energy -247.792442059472
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3742.99 500 700 610 900 950 970 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 * 153608.46 31009.78 46710.95 44291.48 31518.94 17.41 59.75 0.01
REAL TIME * 153940.19 SEC
DISK USED * 16.25 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: 3 Triplet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 1358 conf 3486 CSFs
N elec internal: 557334 conf 4610898 CSFs
N-1 el internal: 374718 conf 4990140 CSFs
N-2 el internal: 123963 conf 2491287 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 363 ( 130 66 112 55 )
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: 16
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -246.68528272
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 4990140
Number of internal configurations: 2167282
Number of singly external configurations: 317236578
Number of doubly external configurations: 7987147
Total number of contracted configurations: 327391007
Total number of uncontracted configurations:45148729066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.15D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35630405
Zeroth-order valence energy: -13.19034795
Zeroth-order total energy: -115.02467465
First-order energy: -131.66060807
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 75.84 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10890631 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 1.07153526 -0.02146058 -246.70674330 -0.02146058 -0.82798308 0.72D-01 0.15D+00 1041.55
2 1 1 1.22609215 -0.89596922 -247.58125194 -0.87450864 0.00286231 0.21D-03 0.46D-03 1760.09
3 1 1 1.22540513 -0.89765605 -247.58293877 -0.00168683 -0.00140464 0.13D-04 0.34D-05 2477.69
4 1 1 1.22560663 -0.89775645 -247.58303917 -0.00010040 0.00007026 0.13D-06 0.39D-06 3192.54
5 1 1 1.22561347 -0.89775975 -247.58304247 -0.00000330 -0.00003263 0.19D-07 0.46D-08 3907.17
6 1 1 1.22561724 -0.89776094 -247.58304366 -0.00000119 0.00000190 0.26D-09 0.76D-09 4619.96
7 1 1 1.22561778 -0.89776110 -247.58304382 -0.00000016 -0.00000104 0.49D-10 0.13D-10 5332.41
8 1 1 1.22561790 -0.89776113 -247.58304385 -0.00000004 0.00000006 0.99D-12 0.25D-11 6045.08
Energies without level shift correction:
8 1 1 1.22561790 -0.83007576 -247.51535848
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00848503 0.00330389
Space S -0.18685693 0.06971703
Space P -0.63473381 0.15259698
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 15.1%
S 10.6% 13.2%
P 0.0% 58.5% 0.0%
Initialization: 1.4%
Other: 1.2%
Total CPU: 6045.1 seconds
=====================================
gnormi= 1.00330389 gnorms= 0.06971703 gnormp= 0.15259698 gnorm= 1.22561790
ecorri= -0.00848503 ecorrs= -0.18685693 ecorrp= -0.63473381 ecorr= -0.89776113
Reference coefficients greater than 0.0500000
=============================================
222222222/000022222/00 0.8409286
22222222/00000222222/0 0.3878413
2222222/\/0000222222/0 -0.1472004
22222222///00022222\00 0.1109190
22222222//\00022222/00 0.1072338
2222222///0000222222\0 0.1016773
2222222/20000022222/20 -0.0980266
2222222220/000222220/0 -0.0951803
22222222/\/00022222/00 -0.0681869
222222220/000022222/20 -0.0600108
222222222000/022222/00 -0.0589634
222222220/0000222222/0 -0.0557298
2222222/2//000222220\0 0.0546147
222222202/000022222/20 -0.0521046
2222222/200000222222/0 0.0507517
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00330389 -0.00848503 0.87940727
Singles 0.06971703 -0.18685692 -0.40418692
Pairs 0.15259698 -0.63473377 -1.37298148
Total 1.22561790 -0.83007571 -0.89776113
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.68528272
Nuclear energy 206.52197735
Kinetic energy 247.44175043
One electron energy -741.25262154
Two electron energy 287.14760033
Virial quotient -1.00057102
Correlation energy -0.89776113
!RSPT2 STATE 1.3 Energy -247.583043853408
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.81631983
Dipole moment /Debye 0.00000000 0.00000000 -2.07474216
!RSPT expec <1.3|H|1.3> -247.444330470710
Correlation energy -0.93030250
!RSPT3 STATE 1.3 Energy -247.615585223876
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3742.99 500 700 610 900 950 970 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 RS3 MULTI INT RESTART
CPU TIMES * 197938.91 44330.46 31009.78 46710.95 44291.48 31518.94 17.41 59.75 0.01
REAL TIME * 198373.60 SEC
DISK USED * 16.25 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: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 3 Triplet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 1358 conf 3486 CSFs
N elec internal: 557334 conf 4610898 CSFs
N-1 el internal: 374718 conf 4990140 CSFs
N-2 el internal: 123963 conf 2491287 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 363 ( 130 66 112 55 )
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: 16
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -246.60783336
1 -246.68528272
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 4990140
Number of internal configurations: 2167282
Number of singly external configurations: 317236578
Number of doubly external configurations: 7987147
Total number of contracted configurations: 327391007
Total number of uncontracted configurations:45148729066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.20D-01 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35630405
Zeroth-order valence energy: -13.17472725
Zeroth-order total energy: -115.00905394
First-order energy: -131.59877942
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 75.71 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10890631 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 2 1.07768516 -0.02330555 -246.63113891 -0.02330555 -0.84516422 0.78D-01 0.16D+00 3467.75
2 1 2 1.23492563 -0.91673718 -247.52457054 -0.89343163 0.00266148 0.22D-03 0.42D-03 4187.75
3 1 2 1.23408783 -0.91827104 -247.52610440 -0.00153386 -0.00127912 0.11D-04 0.32D-05 4905.33
4 1 2 1.23430775 -0.91837095 -247.52620431 -0.00009991 0.00005784 0.11D-06 0.30D-06 5620.86
5 1 2 1.23431059 -0.91837280 -247.52620616 -0.00000185 -0.00002714 0.14D-07 0.40D-08 6335.92
6 1 2 1.23431439 -0.91837399 -247.52620735 -0.00000119 0.00000145 0.22D-09 0.54D-09 7048.08
7 1 2 1.23431470 -0.91837408 -247.52620744 -0.00000009 -0.00000081 0.34D-10 0.11D-10 7760.77
Energies without level shift correction:
7 1 2 1.23431470 -0.84807966 -247.45591302
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00906716 0.00358413
Space S -0.19867268 0.07596044
Space P -0.64033982 0.15477014
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 43.0%
S 7.2% 8.8%
P 0.0% 39.1% 0.0%
Initialization: 1.1%
Other: 0.8%
Total CPU: 7760.8 seconds
=====================================
gnormi= 1.00358413 gnorms= 0.07596044 gnormp= 0.15477014 gnorm= 1.23431470
ecorri= -0.00906716 ecorrs= -0.19867268 ecorrp= -0.64033982 ecorr= -0.91837408
Reference coefficients greater than 0.0500000
=============================================
22222222/00000222222/0 0.7899849
222222222/000022222/00 -0.4058549
2222222/200000222222/0 -0.2305262
2222222220/00022222/00 -0.2246652
222222222/0000222220/0 0.1129073
22222222/20000222220/0 -0.0923837
22222222/0000022222/20 0.0789703
222222220/0000222222/0 -0.0714274
2222222/\/0000222222/0 -0.0612826
2222222220/000222220/0 -0.0582927
22222222/2000022222/00 -0.0561101
22222220/20000222222/0 -0.0538244
22222222//\00022222/00 0.0525768
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00358413 -0.00906717 0.89873669
Singles 0.07596044 -0.19867269 -0.43027995
Pairs 0.15477014 -0.64033985 -1.38683081
Total 1.23431470 -0.84807970 -0.91837408
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.60783336
Nuclear energy 206.52197735
Kinetic energy 247.43514050
One electron energy -741.13777306
Two electron energy 287.08958827
Virial quotient -1.00036804
Correlation energy -0.91837408
!RSPT2 STATE 2.3 Energy -247.526207436096
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.49288561
Dipole moment /Debye 0.00000000 0.00000000 -3.79428821
!RSPT expec <2.3|H|2.3> -247.376089384883
Correlation energy -0.94826982
!RSPT3 STATE 2.3 Energy -247.556103182001
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3742.99 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART
CPU TIMES * 243997.00 46058.09 44330.46 31009.78 46710.95 44291.48 31518.94 17.41 59.75 0.01
REAL TIME * 244523.88 SEC
DISK USED * 16.25 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -247.556103182001
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
-247.55610318 -247.61558522 -247.79244206 -247.55910694 -247.61798428 -247.79233425 -246.60783336
**********************************************************************************************************************************
Molpro calculation terminated