CASPT3/Data/archive/triazine_cas9pt3_avtz_S0min_sa2_A2s.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition2/1196766/molpro.4I9VKFdM83/
Global scratch directory : /state/partition2/1196766/molpro.4I9VKFdM83/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition2/1196766/molpro.4I9VKFdM83/
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= 0.00 sec
***,triazine, CASPT3(12,9)/aug-cc-pVTZ 1A1',1A2''(n,pi*) calculation
memory,2000,m
file,2,triaz_sa2cas9_avtz_a2s.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
9
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 -2.11414732 -1.22060353
C 0.00000000 0.00000000 2.44120705
C 0.00000000 2.11414732 -1.22060353
N 0.00000000 -2.24624733 1.29687150
N 0.00000000 2.24624733 1.29687150
N 0.00000000 0.00000000 -2.59374300
H 0.00000000 3.88296710 -2.24183210
H 0.00000000 -3.88296710 -2.24183210
H 0.00000000 0.00000000 4.48366420}
BASIS=AVTZ
INT
{MULTI
occ,11,4,7,2
closed,9,0,6,0
wf,42,1,0
wf,42,2,0
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,2,0}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,2,0}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.11 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * triazine, CASPT3(12,9)/aug-cc-pVTZ 1A1',1A2''(n,pi*) calculation
64 bit serial version DATE: 28-Jan-22 TIME: 10:12:42
**********************************************************************************************************************************
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 triaz_sa2cas9_avtz_a2s.wfu assigned. Implementation=df Size= 20.24 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) = -0.02964056 0.69541333
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = -0.00000000
_HOMO = 1.40000000
_EHOMO = -0.43544141
_LUMO = 2.40000000
_ELUMO = 0.09798034
_ENERGY(1:2) = -278.86656728 -278.67758407
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 212.10772655
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 02-Dec-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/TRIAZINE/molpro.xml
_PGROUP = C2v
_TIME = 10:04:00
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:2) = -0.00000000 -0.00000000
_DMY_CC(1:2) = -0.00000000 -0.00000000
_DMZ_CC(1:2) = -0.84456657 -0.84456657
_DMX_NUC(1:2) = 0.00000000 0.00000000
_DMY_NUC(1:2) = 0.00000000 0.00000000
_DMZ_NUC(1:2) = -0.00000006 -0.00000006
_TRDMX = -0.37251772
_TRDMY = -0.00000000
_TRDMZ = -0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 20.24 500 610 700 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 * 0.22 SEC
DISK USED * 31.73 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 -2.114147320 -1.220603530
2 C 6.00 0.000000000 2.114147320 -1.220603530
3 C 6.00 0.000000000 0.000000000 2.441207050
4 N 7.00 0.000000000 -2.246247330 1.296871500
5 N 7.00 0.000000000 2.246247330 1.296871500
6 N 7.00 0.000000000 0.000000000 -2.593743000
7 H 1.00 0.000000000 3.882967100 -2.241832100
8 H 1.00 0.000000000 -3.882967100 -2.241832100
9 H 1.00 0.000000000 0.000000000 4.483664200
Bond lengths in Bohr (Angstrom)
1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495
( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202)
2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150
( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778)
Bond angles
1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776
4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776
5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133
NUCLEAR CHARGE: 42
NUMBER OF PRIMITIVE AOS: 483
NUMBER OF SYMMETRY AOS: 423
NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 )
NUCLEAR REPULSION ENERGY 212.10772655
Eigenvalues of metric
1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03
2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01
3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03
4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
2545.156 MB (compressed) written to integral file ( 59.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.79 SEC, REAL TIME: 12.02 SEC
SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.81 SEC, REAL TIME: 7.49 SEC
FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2190.55 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 38.96 38.83 0.01
REAL TIME * 46.23 SEC
DISK USED * 7.44 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: 15 ( 9 0 6 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
State symmetry 1
Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 672 (1800 determinants, 7056 intermediate states)
State symmetry 2
Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=2
Number of states: 1
Number of CSFs: 620 (1760 determinants, 7056 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: 2296 ( 24 closed/active, 1602 closed/virtual, 0 active/active, 670 active/virtual )
Total number of variables: 5856
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 15 44 0 -278.77207567 -278.77207567 -0.00000000 0.00002772 0.00000001 0.00000002 0.38E-07 6.05
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.47E-08)
Final energy: -278.77207567
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99900
2.1 2.00000 0.00000 6 1 s 0.99874
3.1 2.00000 0.00000 3 1 s 1.00081
4.1 2.00000 0.00000 1 1 s 1.00068
5.1 2.00000 0.00000 1 2 s 0.43942 3 2 s 0.38471 4 2 s 0.62398
6.1 2.00000 0.00000 1 2 s 0.53976 3 2 s -0.45932 4 2 s -0.31035 6 2 s 0.40223
6 1 pz 0.30159
7.1 2.00000 0.00000 1 1 pz -0.42072 3 2 s 0.46500 4 2 s -0.31097 4 1 pz 0.41753
6 1 pz 0.33534 9 1 s 0.40911
8.1 2.00000 0.00000 1 2 s -0.25550 1 1 py 0.53935 3 1 pz -0.26320 6 1 pz 0.37517
7 1 s -0.58915 7 3 s 0.28811 9 1 s -0.31546
9.1 2.00000 0.00000 1 1 pz 0.42596 3 1 pz 0.56736 4 1 pz -0.43139 7 1 s -0.36825
9 1 s 0.61423 9 3 s -0.39203
10.1 1.00000 0.00000 6 2 s -0.74307 6 1 pz 0.54003 7 1 s 0.31524
11.1 1.00000 0.00000 3 2 s 0.27597 4 2 s -0.48305 4 1 pz -0.40318 4 1 py 0.61105
1.2 1.00000 0.00000 1 1 px 0.36683 3 1 px 0.41495 4 1 px 0.56055
2.2 1.00000 0.00000 1 1 px 0.43103 3 1 px -0.37074 4 1 px -0.29069 6 1 px 0.59690
3.2 1.00000 0.00000 1 1 px -0.42646 3 1 px 0.72949 4 1 px -0.58874 6 1 px 0.55892
4.2 1.00000 0.00000 1 1 px -0.75544 3 1 px -0.39059 4 1 px 0.74785 6 1 px 0.66873
1.3 2.00000 0.00000 4 1 s 0.99880
2.3 2.00000 0.00000 1 1 s 1.00074
3.3 2.00000 0.00000 1 2 s 0.45525 3 1 py -0.26276 4 2 s 0.78362
4.3 2.00000 0.00000 1 2 s -0.67657 3 1 py -0.31410 4 2 s 0.32624 4 1 pz 0.26814
6 1 py 0.37112 7 1 s 0.37157
5.3 2.00000 0.00000 1 1 py 0.27091 1 1 pz -0.52791 3 1 py -0.39642 4 1 py 0.25151
4 1 pz 0.52712 6 1 py -0.42146
6.3 2.00000 0.00000 1 1 py 0.66812 4 1 pz -0.28409 6 1 py -0.35649 7 1 s 0.71928
7 3 s -0.44645
7.3 1.00000 0.00000 3 1 py -0.30936 4 2 s -0.27930 4 1 py 0.81449 4 1 pz -0.28354
1.4 1.00000 0.00000 1 1 px 0.49897 4 1 px 0.72690
2.4 1.00000 0.00000 1 1 px 0.83920 4 1 px -0.60966
CI Coefficients of symmetry 1
=============================
22 2200 2 20 0.92920879
22 2200 2 02 -0.13806840
22 2020 2 20 -0.11962236
22 2200 2 ba -0.10313329
22 2200 2 ab 0.10313329
22 2bb0 2 aa 0.09102509
22 2aa0 2 bb 0.09102509
22 2ba0 2 ba -0.07271206
22 2ab0 2 ab -0.07271206
22 b20b 2 aa 0.06255380
22 a20a 2 bb 0.06255380
22 2002 2 20 -0.05115859
22 0220 2 20 -0.05076210
Energy: -278.86656728
CI Coefficients of symmetry 2
=============================
22 2200 b 2a -0.63435582
22 2200 a 2b 0.63435582
22 2200 b a2 -0.12686586
22 2200 a b2 0.12686586
2b 22b0 2 aa -0.10433859
2a 22a0 2 bb -0.10433859
2b 22a0 2 ba 0.07731221
2a 22b0 2 ab 0.07731221
22 2020 b 2a 0.07394785
22 2020 a 2b -0.07394785
22 2a0a b 2b 0.06618304
22 2b0b a 2a 0.06618304
2b 220a 2 20 0.06534538
2a 220b 2 20 -0.06534538
2b 220b 2 aa 0.06157789
2a 220a 2 bb 0.06157789
2b 22a0 2 20 -0.06050171
2a 22b0 2 20 0.06050171
22 2aa0 b 2b 0.05915062
22 2bb0 a 2a 0.05915062
Energy: -278.67758407
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -278.866567278015
Nuclear energy 212.10772655
Kinetic energy 278.57906163
One electron energy -797.55735846
Two electron energy 306.58306463
Virial ratio 2.00103204
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.02964053
Dipole moment /Debye 0.00000000 0.00000000 -0.07533378
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -278.677584069296
Nuclear energy 212.10772655
Kinetic energy 278.62610212
One electron energy -797.40769434
Two electron energy 306.62238372
Virial ratio 2.00018477
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.69541340
Dipole moment /Debye 0.00000000 0.00000000 1.76744879
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> -0.029640531714 au = -0.075333782594 Debye
!MCSCF expec <1.2|DMZ|1.2> 0.695413398933 au = 1.767448786460 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMX|1.2> -0.372517713259 au = -0.946783569664 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.60456 4 1 s 0.99900
2.1 2.00000 -15.58251 6 1 s 0.99874
3.1 2.00000 -11.33266 3 1 s 1.00081
4.1 2.00000 -11.30087 1 1 s 1.00068
5.1 2.00000 -1.35475 1 2 s 0.43942 3 2 s 0.38471 4 2 s 0.62398
6.1 2.00000 -1.12873 1 2 s 0.53976 3 2 s -0.45932 4 2 s -0.31035 6 2 s 0.40223
6 1 pz 0.30159
7.1 2.00000 -0.84275 1 1 pz -0.42072 3 2 s 0.46500 4 2 s -0.31097 4 1 pz 0.41753
6 1 pz 0.33534 9 1 s 0.40911
8.1 2.00000 -0.72954 1 2 s -0.25550 1 1 py 0.53935 3 1 pz -0.26320 6 1 pz 0.37517
7 1 s -0.58915 7 3 s 0.28811 9 1 s -0.31546
9.1 2.00000 -0.59170 1 1 pz 0.42596 3 1 pz 0.56736 4 1 pz -0.43139 7 1 s -0.36825
9 1 s 0.61423 9 3 s -0.39203
10.1 1.99658 -0.69774 6 2 s -0.74673 6 1 pz 0.51176 7 1 s 0.32432
11.1 1.95809 -0.52358 3 2 s 0.27516 4 2 s -0.47272 4 1 pz -0.39837 4 1 py 0.60578
1.2 1.95916 -0.60785 1 1 px 0.42088 3 1 px 0.35051 4 1 px 0.52871 6 1 px 0.29970
2.2 1.90748 -0.43237 1 1 px 0.36937 3 1 px -0.40769 4 1 px -0.37467 6 1 px 0.57320
3.2 0.11512 0.12457 1 1 px -0.48007 3 1 px 0.71358 4 1 px -0.52276 6 1 px 0.59510
4.2 0.06622 0.34186 1 1 px -0.72723 3 1 px -0.44281 4 1 px 0.78194 6 1 px 0.62735
1.3 2.00000 -15.60458 4 1 s 0.99880
2.3 2.00000 -11.30123 1 1 s 1.00074
3.3 2.00000 -1.21745 1 2 s 0.45525 3 1 py -0.26276 4 2 s 0.78362
4.3 2.00000 -0.92255 1 2 s -0.67657 3 1 py -0.31410 4 2 s 0.32624 4 1 pz 0.26814
6 1 py 0.37112 7 1 s 0.37157
5.3 2.00000 -0.74209 1 1 py 0.27091 1 1 pz -0.52791 3 1 py -0.39642 4 1 py 0.25151
4 1 pz 0.52712 6 1 py -0.42146
6.3 2.00000 -0.59370 1 1 py 0.66812 4 1 pz -0.28409 6 1 py -0.35649 7 1 s 0.71928
7 3 s -0.44645
7.3 1.54015 -0.38102 3 1 py -0.30936 4 2 s -0.27930 4 1 py 0.81449 4 1 pz -0.28354
1.4 1.88627 -0.43935 1 1 px 0.48884 4 1 px 0.73419
2.4 0.57093 0.02206 1 1 px 0.84514 4 1 px -0.60087
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
=============================
22 2200 2 20 0.92602054
22 2200 2 02 -0.13520953
22 2020 2 20 -0.13021049
22 2200 2 ba -0.11486729
22 2200 2 ab 0.11486729
22 2bb0 2 aa 0.09431274
22 2aa0 2 bb 0.09431274
22 2ba0 2 ba -0.07806009
22 2ab0 2 ab -0.07806009
22 b20b 2 aa 0.06477202
22 a20a 2 bb 0.06477202
22 abba 2 20 -0.05870902
22 baab 2 20 -0.05870902
Energy: -278.86656728
CI Coefficients of symmetry 2
=============================
22 2200 b 2a -0.63509401
22 2200 a 2b 0.63509401
22 2200 b a2 -0.11928574
22 2200 a b2 0.11928574
2b 22b0 2 aa -0.09928990
2a 22a0 2 bb -0.09928990
22 2020 b 2a 0.07916451
22 2020 a 2b -0.07916451
2b 22a0 2 ba 0.07469927
2a 22b0 2 ab 0.07469927
2b 220b 2 aa 0.06865965
2a 220a 2 bb 0.06865965
2b 220a 2 20 0.06819127
2a 220b 2 20 -0.06819127
22 2aa0 b 2b 0.05876308
22 2bb0 a 2a 0.05876308
22 2a0a b 2b 0.05781905
22 2b0b a 2a 0.05781905
2b 22a0 2 20 -0.05597237
2a 22b0 2 20 0.05597237
22 2ba0 b 2a -0.05159106
22 2ab0 a 2b -0.05159106
Energy: -278.67758407
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 49.57 10.61 38.83 0.01
REAL TIME * 57.83 SEC
DISK USED * 7.44 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: 426 conf 672 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 55260 conf 245556 CSFs
N-2 el internal: 39753 conf 295686 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: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 3.80 sec, npass= 1 Memory used: 5.58 MW
Number of p-space configurations: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.86656728
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 245556
Number of internal configurations: 16822
Number of singly external configurations: 19623142
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23862040
Total number of uncontracted configurations: 4005119812
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.19D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79339467
Zeroth-order valence energy: -22.46122602
Zeroth-order total energy: -146.14689413
First-order energy: -132.71967315
Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 1.13 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.06976020 -0.02092806 -278.88749534 -0.02092806 -0.90405959 0.70D-01 0.17D+00 12.86
2 1 1 1.23700284 -0.97522599 -279.84179326 -0.95429793 0.00099708 0.34D-03 0.19D-03 44.60
3 1 1 1.23703000 -0.97657658 -279.84314385 -0.00135059 -0.00116286 0.83D-05 0.89D-06 77.20
4 1 1 1.23712785 -0.97662590 -279.84319317 -0.00004932 0.00000598 0.24D-06 0.27D-07 112.32
5 1 1 1.23713894 -0.97662977 -279.84319705 -0.00000388 -0.00001891 0.10D-07 0.70D-09 145.48
6 1 1 1.23713994 -0.97663009 -279.84319737 -0.00000032 0.00000002 0.55D-09 0.30D-10 182.02
7 1 1 1.23714034 -0.97663021 -279.84319749 -0.00000012 -0.00000054 0.35D-10 0.14D-11 218.73
Energies without level shift correction:
7 1 1 1.23714034 -0.90548811 -279.77205538
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00382258 0.00172357
Space S -0.17898391 0.06949267
Space P -0.72268162 0.16592411
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.7%
S 6.9% 5.5%
P 0.1% 81.2% 0.5%
Initialization: 3.2%
Other: 1.0%
Total CPU: 218.7 seconds
=====================================
gnormi= 1.00172357 gnorms= 0.06949267 gnormp= 0.16592411 gnorm= 1.23714034
ecorri= -0.00382258 ecorrs= -0.17898391 ecorrp= -0.72268162 ecorr= -0.97663021
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9260205
22222222//022222\\ 0.1633551
2222222220022222/\ 0.1624470
222222222002222202 -0.1352096
222222220202222220 -0.1302098
2222222/20/22222\\ 0.1121883
2222222/\/\2222220 0.1014901
22222222/\022222/\ -0.0618068
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 0.00172357 -0.00382258 0.96838438
Singles 0.06949267 -0.17898390 -0.38609252
Pairs 0.16592411 -0.72268161 -1.55892207
Total 1.23714034 -0.90548809 -0.97663021
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.86656728
Nuclear energy 212.10772655
Kinetic energy 279.13237055
One electron energy -797.08479658
Two electron energy 305.13387253
Virial quotient -1.00254656
Correlation energy -0.97663021
!RSPT2 STATE 1.1 Energy -279.843197487752
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.01832026
Dipole moment /Debye 0.00000000 0.00000000 0.04656241
!RSPT expec <1.1|H|1.1> -279.665602223353
Correlation energy -0.98851838
!RSPT3 STATE 1.1 Energy -279.855085656542
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 806.99 757.41 10.61 38.83 0.01
REAL TIME * 823.75 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 2 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 382 conf 620 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54486 conf 244404 CSFs
N-2 el internal: 36435 conf 292625 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: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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 -278.67758407
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 244404
Number of internal configurations: 16570
Number of singly external configurations: 19518049
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23756695
Total number of uncontracted configurations: 3964363539
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.19D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79339467
Zeroth-order valence energy: -21.78308568
Zeroth-order total energy: -145.46875379
First-order energy: -133.20883028
Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 0.68 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.08708144 -0.02612443 -278.70370850 -0.02612443 -0.92487128 0.87D-01 0.17D+00 5.00
2 1 1 1.25746783 -1.00284007 -279.68042414 -0.97671564 0.00098409 0.47D-03 0.19D-03 35.71
3 1 1 1.25762607 -1.00437983 -279.68196390 -0.00153975 -0.00130046 0.13D-04 0.96D-06 68.90
4 1 1 1.25772837 -1.00443629 -279.68202036 -0.00005646 0.00001448 0.52D-06 0.35D-07 101.90
5 1 1 1.25775125 -1.00444403 -279.68202810 -0.00000773 -0.00002511 0.35D-07 0.10D-08 136.32
6 1 1 1.25775196 -1.00444429 -279.68202836 -0.00000026 0.00000065 0.30D-08 0.55D-10 172.85
7 1 1 1.25775303 -1.00444461 -279.68202868 -0.00000032 -0.00000090 0.41D-09 0.31D-11 206.29
Energies without level shift correction:
7 1 1 1.25775303 -0.92711870 -279.60470277
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00450112 0.00295298
Space S -0.20230738 0.08714782
Space P -0.72031020 0.16765222
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.2%
S 6.8% 5.8%
P 0.1% 84.1% 0.5%
Initialization: 0.6%
Other: 1.0%
Total CPU: 206.3 seconds
=====================================
gnormi= 1.00295298 gnorms= 0.08714782 gnormp= 0.16765222 gnorm= 1.25775303
ecorri= -0.00450112 ecorrs= -0.20230738 ecorrp= -0.72031020 ecorr= -1.00444461
Reference coefficients greater than 0.0500000
=============================================
222222222002222/2\ 0.8981584
222222/22/022222\\ -0.1719750
222222222002222/\2 0.1686956
222222/220/22222\\ 0.1189218
222222220202222/2\ -0.1119558
2222222/\/\2222/2\ 0.1045943
22222222//02222\2\ 0.1017813
22222222/0/2222\2\ 0.1001449
222222/220\2222220 -0.0964368
222222/22\02222220 0.0791579
2222222/2/02222\2\ 0.0741661
2222222/20/2222\2\ 0.0617212
222222/2\002222222 -0.0610957
22222222//02222\\2 0.0548985
222222222/\2222/\0 0.0527457
222222220022222/2\ -0.0514780
222222/22\022222/\ 0.0501084
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00295298 -0.00450112 0.99469154
Singles 0.08714782 -0.20230739 -0.43836148
Pairs 0.16765222 -0.72031019 -1.56077467
Total 1.25775303 -0.92711870 -1.00444461
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.67758407
Nuclear energy 212.10772655
Kinetic energy 279.26597189
One electron energy -796.91267125
Two electron energy 305.12291602
Virial quotient -1.00148982
Correlation energy -1.00444461
!RSPT2 STATE 1.2 Energy -279.682028677363
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.64664043
Dipole moment /Debye 0.00000000 0.00000000 1.64348839
!RSPT expec <1.2|H|1.2> -279.471373687956
Correlation energy -0.99839131
!RSPT3 STATE 1.2 Energy -279.675975383224
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 1550.86 743.87 757.41 10.61 38.83 0.01
REAL TIME * 1575.03 SEC
DISK USED * 7.44 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: 426 conf 672 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 55260 conf 245556 CSFs
N-2 el internal: 39753 conf 295686 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: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.86656728
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 245556
Number of internal configurations: 16822
Number of singly external configurations: 19623142
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23862040
Total number of uncontracted configurations: 4005119812
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.19D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79339467
Zeroth-order valence energy: -15.08762045
Zeroth-order total energy: -138.77328856
First-order energy: -140.09327872
Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 0.91 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.06534490 -0.01960347 -278.88617075 -0.01960347 -0.89815711 0.65D-01 0.17D+00 5.74
2 1 1 1.23196584 -0.96804756 -279.83461484 -0.94844409 0.00081671 0.28D-03 0.17D-03 41.03
3 1 1 1.23194224 -0.96927811 -279.83584539 -0.00123055 -0.00106840 0.65D-05 0.75D-06 76.72
4 1 1 1.23203437 -0.96932282 -279.83589009 -0.00004471 0.00000148 0.16D-06 0.22D-07 111.07
5 1 1 1.23204329 -0.96932592 -279.83589320 -0.00000311 -0.00001608 0.60D-08 0.52D-09 145.31
6 1 1 1.23204422 -0.96932621 -279.83589349 -0.00000029 -0.00000016 0.25D-09 0.20D-10 180.76
7 1 1 1.23204453 -0.96932630 -279.83589358 -0.00000009 -0.00000041 0.13D-10 0.80D-12 215.06
Energies without level shift correction:
7 1 1 1.23204453 -0.89971295 -279.76628022
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00372042 0.00162076
Space S -0.17459242 0.06531529
Space P -0.72140010 0.16510848
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.2%
S 6.6% 5.6%
P 0.2% 84.3% 0.5%
Initialization: 0.7%
Other: 1.0%
Total CPU: 215.1 seconds
=====================================
gnormi= 1.00162076 gnorms= 0.06531529 gnormp= 0.16510848 gnorm= 1.23204453
ecorri= -0.00372042 ecorrs= -0.17459242 ecorrp= -0.72140010 ecorr= -0.96932630
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9260205
22222222//022222\\ 0.1633551
2222222220022222/\ 0.1624470
222222222002222202 -0.1352096
222222220202222220 -0.1302098
2222222/20/22222\\ 0.1121883
2222222/\/\2222220 0.1014901
22222222/\022222/\ -0.0618068
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 0.00162076 -0.00372042 0.96130972
Singles 0.06531529 -0.17459241 -0.37620225
Pairs 0.16510848 -0.72140010 -1.55443377
Total 1.23204453 -0.89971293 -0.96932630
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.86656728
Nuclear energy 212.10772655
Kinetic energy 279.13827880
One electron energy -797.09592424
Two electron energy 305.15230410
Virial quotient -1.00249917
Correlation energy -0.96932630
!RSPT2 STATE 1.1 Energy -279.835893582521
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00950536
Dipole moment /Debye 0.00000000 0.00000000 0.02415864
!RSPT expec <1.1|H|1.1> -279.668891074570
Correlation energy -0.98849865
!RSPT3 STATE 1.1 Energy -279.855065927271
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 20.25 500 610 700 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 * 2307.70 756.84 743.87 757.41 10.61 38.83 0.01
REAL TIME * 2339.31 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 2 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 382 conf 620 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54486 conf 244404 CSFs
N-2 el internal: 36435 conf 292625 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: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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 -278.67758407
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 244404
Number of internal configurations: 16570
Number of singly external configurations: 19518049
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23756695
Total number of uncontracted configurations: 3964363539
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.19D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79339467
Zeroth-order valence energy: -14.66065089
Zeroth-order total energy: -138.34631900
First-order energy: -140.33126507
Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 0.95 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.07457055 -0.02237117 -278.69995523 -0.02237117 -0.90878623 0.75D-01 0.17D+00 6.24
2 1 1 1.24153050 -0.98184117 -279.65942524 -0.95947001 0.00084426 0.33D-03 0.16D-03 40.86
3 1 1 1.24141789 -0.98307293 -279.66065700 -0.00123176 -0.00109874 0.78D-05 0.72D-06 72.18
4 1 1 1.24150849 -0.98311890 -279.66070297 -0.00004597 0.00000881 0.23D-06 0.23D-07 105.63
5 1 1 1.24152090 -0.98312315 -279.66070722 -0.00000425 -0.00001818 0.10D-07 0.58D-09 141.76
6 1 1 1.24152160 -0.98312337 -279.66070744 -0.00000023 0.00000028 0.54D-09 0.24D-10 176.46
7 1 1 1.24152204 -0.98312350 -279.66070757 -0.00000013 -0.00000053 0.37D-10 0.98D-12 212.59
Energies without level shift correction:
7 1 1 1.24152204 -0.91066689 -279.58825096
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00401034 0.00219350
Space S -0.19106780 0.07466654
Space P -0.71558875 0.16466200
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.4%
S 6.6% 5.5%
P 0.2% 84.2% 0.5%
Initialization: 0.7%
Other: 1.0%
Total CPU: 212.6 seconds
=====================================
gnormi= 1.00219350 gnorms= 0.07466654 gnormp= 0.16466200 gnorm= 1.24152204
ecorri= -0.00401034 ecorrs= -0.19106780 ecorrp= -0.71558875 ecorr= -0.98312350
Reference coefficients greater than 0.0500000
=============================================
222222222002222/2\ 0.8981584
222222/22/022222\\ -0.1719750
222222222002222/\2 0.1686956
222222/220/22222\\ 0.1189218
222222220202222/2\ -0.1119558
2222222/\/\2222/2\ 0.1045943
22222222//02222\2\ 0.1017813
22222222/0/2222\2\ 0.1001449
222222/220\2222220 -0.0964368
222222/22\02222220 0.0791579
2222222/2/02222\2\ 0.0741661
2222222/20/2222\2\ 0.0617212
222222/2\002222222 -0.0610957
22222222//02222\\2 0.0548985
222222222/\2222/\0 0.0527457
222222220022222/2\ -0.0514780
222222/22\022222/\ 0.0501084
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00219350 -0.00401034 0.97446466
Singles 0.07466654 -0.19106780 -0.41253996
Pairs 0.16466200 -0.71558875 -1.54504820
Total 1.24152204 -0.91066689 -0.98312350
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.67758407
Nuclear energy 212.10772655
Kinetic energy 279.25815094
One electron energy -796.94089515
Two electron energy 305.17246102
Virial quotient -1.00144152
Correlation energy -0.98312350
!RSPT2 STATE 1.2 Energy -279.660707573218
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.65361428
Dipole moment /Debye 0.00000000 0.00000000 1.66121297
!RSPT expec <1.2|H|1.2> -279.481099948440
Correlation energy -0.99758268
!RSPT3 STATE 1.2 Energy -279.675166752937
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 20.25 500 610 700 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 * 3053.09 745.38 756.84 743.87 757.41 10.61 38.83 0.01
REAL TIME * 3092.01 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -279.675166752937
RS3 RS3 RS3 RS3 MULTI
-279.67516675 -279.85506593 -279.67597538 -279.85508566 -278.67758407
**********************************************************************************************************************************
Molpro calculation terminated