CASPT3/Data/archive/c3nh_cas8pt3_avtz_S0min_3delta.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

1718 lines
71 KiB
Plaintext

Working directory : /state/partition2/1197244/molpro.wEhH4Q2UAX/
Global scratch directory : /state/partition2/1197244/molpro.wEhH4Q2UAX/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition2/1197244/molpro.wEhH4Q2UAX/
id : irsamc
Nodes nprocs
compute-12-3.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.01 sec
***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Delta states
memory,1000,m
file,2,c3nh_cas8_avtz_delta.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
C 0.00000000 0.00000000 -3.59120182
C 0.00000000 0.00000000 -1.30693904
C 0.00000000 0.00000000 1.28880240
N 0.00000000 0.00000000 3.48692211
H 0.00000000 0.00000000 -5.59619886}
BASIS=AVTZ
INT
{MULTI
occ,9,4,4,0
closed,9,0,0,0
pspace,1.0
wf,26,1,0
wf,26,1,2
lquant,2
wf,26,4,2
lquant,2
expec2,lzz
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,26,1,0}
{RS3,shift=0.3
wf,26,1,2
state,1,2}
{RS3,shift=0.3
wf,26,4,2}
{RS3,shift=0.3,ipea=0.25
wf,26,1,0}
{RS3,shift=0.3,ipea=0.25
wf,26,1,2
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,26,4,2}
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 * C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Delta
64 bit serial version DATE: 01-Feb-22 TIME: 15:46:40
**********************************************************************************************************************************
SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
**********************************************************************************************************************************
Memory per process: 1000 MW
Total memory per node: 1000 MW
GA preallocation disabled
GA check disabled
Variable memory set to 1000.0 MW
Permanent file 2 c3nh_cas8_avtz_delta.wfu assigned. Implementation=df Size= 19.64 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 = 26.00000000
_PROGRAM = MULTI
_DMX(2:3) = 0.00000000 0.00000000
_DMY(2:3) = 0.00000000 0.00000000
_DMZ(1:3) = -1.49967604 -1.63333907 -1.63333907
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = -1.64444930
_HOMO = 2.20000000
_EHOMO = -0.42769768
_LUMO = 10.10000000
_ELUMO = 0.02572026
_ENERGY(1:3) = -168.74669591 -168.49695741 -168.49695741
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 76.84162663
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 02-Aug-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/CYANOACETYLENE/molpro.xml
_PGROUP = C2v
_TIME = 10:46:51
_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) = 1.65628943 1.65628943 1.65628943
_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:3) = -2.84377485 -2.84377485 -2.84377485
_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 -0.00000000
_LZLZ(1:3) = 0.00000000 4.00000000 4.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 19.64 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.13 0.02
REAL TIME * 0.19 SEC
DISK USED * 31.12 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 -3.591201820
2 C 6.00 0.000000000 0.000000000 -1.306939040
3 C 6.00 0.000000000 0.000000000 1.288802400
4 N 7.00 0.000000000 0.000000000 3.486922110
5 H 1.00 0.000000000 0.000000000 -5.596198860
Bond lengths in Bohr (Angstrom)
1-2 2.284262780 1-5 2.004997040 2-3 2.595741440 3-4 2.198119710
( 1.208779807) ( 1.060998742) ( 1.373607215) ( 1.163194857)
Bond angles
1-2-3 179.99999852 2-1-5 179.99999852 2-3-4 179.99999791
NUCLEAR CHARGE: 26
NUMBER OF PRIMITIVE AOS: 295
NUMBER OF SYMMETRY AOS: 257
NUMBER OF CONTRACTIONS: 207 ( 87A1 + 49B1 + 49B2 + 22A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 4 ( 4A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 17 ( 9A1 + 4B1 + 4B2 + 0A2 )
NUCLEAR REPULSION ENERGY 76.84162663
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1
1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1
1 1 1 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1
1 2 1 2 1 1 1 1 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1
1 2 1 2 1 1 1 1 1
Eigenvalues of metric
1 0.458E-05 0.105E-04 0.149E-04 0.262E-04 0.874E-04 0.167E-03 0.325E-03 0.565E-03
2 0.287E-03 0.437E-03 0.104E-02 0.220E-02 0.379E-02 0.562E-02 0.851E-02 0.897E-02
3 0.287E-03 0.437E-03 0.104E-02 0.220E-02 0.379E-02 0.562E-02 0.851E-02 0.897E-02
4 0.827E-02 0.228E-01 0.298E-01 0.703E-01 0.140E+00 0.151E+00 0.275E+00 0.365E+00
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
276.300 MB (compressed) written to integral file ( 49.4%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 60051906. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15997212 RECORD LENGTH: 524288
Memory used in sort: 16.55 MW
SORT1 READ 69967341. AND WROTE 47484199. INTEGRALS IN 138 RECORDS. CPU TIME: 1.06 SEC, REAL TIME: 1.32 SEC
SORT2 READ 47484199. AND WROTE 60051906. INTEGRALS IN 1054 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 0.91 SEC
FILE SIZES: FILE 1: 307.3 MBYTE, FILE 4: 578.8 MBYTE, TOTAL: 886.2 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 263.66 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 9 19.64 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 7.38 7.25 0.02
REAL TIME * 8.32 SEC
DISK USED * 864.85 MB
**********************************************************************************************************************************
PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
State symmetry 2: Projection for operator LZ squared value = 2
State symmetry 3: Projection for operator LZ squared value = 2
Number of closed-shell orbitals: 9 ( 9 0 0 0 )
Number of active orbitals: 8 ( 0 4 4 0 )
Number of external orbitals: 190 ( 78 45 45 22 )
State symmetry 1
Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 900 (2468 determinants, 4900 intermediate states)
State symmetry 2
Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=1
Number of states: 1
Number of CSFs: 1168 (1568 determinants, 3136 intermediate states)
State symmetry 3
Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=4
Number of states: 1
Number of CSFs: 1184 (1568 determinants, 3136 intermediate states)
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2
1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1
1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1
1 1 1 1 2 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1
1 1 1 1 2 1 1 1 1
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
Weight factors for state symmetry 3: 0.33333
Number of orbital rotations: 1062 ( 0 closed/active, 702 closed/virtual, 0 active/active, 360 active/virtual )
Total number of variables: 6666
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 8 64 0 -168.61084229 -168.61174518 -0.00090288 0.02422535 0.00009975 0.00006428 0.60E-01 0.89
2 6 32 0 -168.61174457 -168.61174458 -0.00000001 0.00015788 0.00000185 0.00000133 0.12E-03 1.67
3 8 29 0 -168.61174458 -168.61174458 -0.00000000 0.00000026 0.00000000 0.00000001 0.91E-06 2.50
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.81E-08)
Final energy: -168.61174458
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99915
2.1 2.00000 0.00000 2 1 s 0.99318
3.1 2.00000 0.00000 3 1 s 0.99777
4.1 2.00000 0.00000 1 1 s 0.99279
5.1 2.00000 0.00000 1 4 s 0.45020 1 5 s 0.40065 2 4 s -0.28167 2 5 s -0.44913
3 2 s 0.61600 3 1 pz 0.30866 4 2 s 0.71550 4 1 pz -0.28515
6.1 2.00000 0.00000 1 2 s 0.62487 1 4 s 0.26606 1 1 pz 0.27560 2 2 s 0.70189
2 4 s -0.30941 2 5 s -0.48607 2 3 pz 0.39955 3 5 s 0.39745
7.1 2.00000 0.00000 1 2 s -0.47122 1 4 s -0.47333 1 3 pz -0.27504 2 2 s 0.28625
2 4 s 0.26358 2 1 pz 0.54474 2 3 pz -0.54782 3 2 s 0.41588
3 4 s 0.32541 3 1 pz -0.46040 4 2 s -0.25213 5 1 s -0.26480
8.1 2.00000 0.00000 1 4 s -0.25552 1 1 pz 0.68033 2 1 pz -0.39151 5 1 s -0.72308
5 3 s 0.38410
9.1 2.00000 0.00000 1 4 s -0.56598 1 3 pz -0.25479 2 3 pz -0.54716 3 2 s -0.31747
3 4 s 0.46100 3 1 pz -0.39611 4 2 s 0.50185 4 1 pz 0.75131
1.2 1.00000 0.00000 2 1 px 0.40370 3 1 px 0.56689 4 1 px 0.48877
2.2 1.00000 0.00000 1 1 px 0.57208 2 1 px 0.50277 3 1 px -0.26056 4 1 px -0.44362
3.2 1.00000 0.00000 1 1 px 0.64199 2 1 px -0.46895 3 1 px -0.36865 4 1 px 0.55283
4.2 1.00000 0.00000 1 1 px 0.48494 2 1 px -0.73687 3 1 px 0.86612 4 1 px -0.71662
1.3 1.00000 0.00000 2 1 py 0.40370 3 1 py 0.56689 4 1 py 0.48877
2.3 1.00000 0.00000 1 1 py 0.57208 2 1 py 0.50277 3 1 py -0.26056 4 1 py -0.44362
3.3 1.00000 0.00000 1 1 py 0.64199 2 1 py -0.46895 3 1 py -0.36865 4 1 py 0.55283
4.3 1.00000 0.00000 1 1 py 0.48494 2 1 py -0.73687 3 1 py 0.86612 4 1 py -0.71662
CI Coefficients of symmetry 1 (Singlet)
=======================================
2200 2200 0.93123885
2020 2200 -0.11778248
2200 2020 -0.11778248
2ba0 2ab0 0.07646263
2ab0 2ba0 0.07646263
2200 0220 -0.06298439
0220 2200 -0.06298439
baab 2200 -0.06240607
abba 2200 -0.06240607
2200 abba -0.06240607
2200 baab -0.06240607
0202 2200 -0.05348038
2200 0202 -0.05348038
2ab0 2ab0 -0.05013418
2ba0 2ba0 -0.05013418
Energy: -168.74985930
CI Coefficients of symmetry 1 (Triplet)
=======================================
2aa0 2200 0.65527083
2200 2aa0 -0.65527079
a20a 2200 0.13232690
2200 a20a -0.13232689
2aa0 2020 -0.08177496
2020 2aa0 0.08177495
aa20 2200 -0.05669770
2200 aa20 0.05669770
2aa0 0220 -0.05271457
0220 2aa0 0.05271457
Energy: -168.54268723
CI Coefficients of symmetry 4
=============================
22a0 2a00 -0.65527081
2a00 22a0 0.65527081
220a a200 -0.13232690
a200 220a 0.13232690
2a20 20a0 -0.08177496
20a0 2a20 0.08177496
22a0 0a20 0.05639257
0a20 22a0 -0.05639257
Energy: -168.54268723
Results for state 1.1 Singlet
=============================
!MCSCF STATE 1.1 Singlet Energy -168.749859295451
Nuclear energy 76.84162663
Kinetic energy 168.55352030
One electron energy -379.01772548
Two electron energy 133.42623956
Virial ratio 2.00116485
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -1.49073364
Dipole moment /Debye 0.00000000 0.00000000 -3.78881880
Results for state 1.1 Triplet
=============================
!MCSCF STATE 1.1 Triplet Energy -168.542687229152
Nuclear energy 76.84162663
Kinetic energy 168.85424196
One electron energy -378.77516283
Two electron energy 133.39084898
Virial ratio 1.99815489
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -1.52380405
Dipole moment /Debye 0.00000000 0.00000000 -3.87286988
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -168.542687229151
Nuclear energy 76.84162663
Kinetic energy 168.85424196
One electron energy -378.77516283
Two electron energy 133.39084898
Virial ratio 1.99815489
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.52380404
Dipole moment /Debye 0.00000000 0.00000000 -3.87286988
State-averaged charge density matrix saved on record 2141.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> -1.490733639793 au = -3.788818804225 Debye
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -1.523804045081 au = -3.872869884898 Debye
!MCSCF expec <1.4|DMZ|1.4> -1.523804044995 au = -3.872869884678 Debye
Expectation values for two-electron operators:
!MCSCF expec <1.1 Singlet|LZLZ|1.1 Singlet> -0.000000000000
!MCSCF expec <1.1 Triplet|LZLZ|1.1 Triplet> 4.000000000000
!MCSCF expec <1.4|LZLZ|1.4> 4.000000000000
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.57994 4 1 s 0.99915
2.1 2.00000 -11.29113 2 1 s 0.98993
3.1 2.00000 -11.28441 3 1 s 0.99557
4.1 2.00000 -11.27528 1 1 s 0.99436
5.1 2.00000 -1.23582 1 4 s 0.44888 1 5 s 0.39984 2 4 s -0.27966 2 5 s -0.44480
3 2 s 0.61399 3 1 pz 0.31169 4 2 s 0.71795 4 1 pz -0.28538
6.1 2.00000 -1.08887 1 2 s 0.62279 1 4 s 0.26762 1 1 pz 0.27434 2 2 s 0.70454
2 4 s -0.31030 2 5 s -0.49038 2 3 pz 0.39705 3 5 s 0.39755
7.1 2.00000 -0.88990 1 2 s -0.47460 1 4 s -0.47164 1 3 pz -0.27458 2 2 s 0.28173
2 4 s 0.26401 2 1 pz 0.54628 2 3 pz -0.54831 3 2 s 0.41818
3 4 s 0.32444 3 1 pz -0.45700 4 2 s -0.25088 5 1 s -0.26490
8.1 2.00000 -0.74330 1 4 s -0.25809 1 1 pz 0.68062 2 1 pz -0.39072 5 1 s -0.72297
5 3 s 0.38369
9.1 2.00000 -0.58021 1 4 s -0.56655 1 3 pz -0.25538 2 3 pz -0.54912 3 2 s -0.31558
3 4 s 0.46211 3 1 pz -0.39841 4 2 s 0.50028 4 1 pz 0.75143
1.2 1.93234 -0.52109 1 1 px 0.26945 2 1 px 0.42283 3 1 px 0.55724 4 1 px 0.46972
2.2 1.62575 -0.37172 1 1 px 0.55587 2 1 px 0.49100 3 1 px -0.28031 4 1 px -0.46686
3.2 0.38495 0.05995 1 1 px 0.65055 2 1 px -0.46986 3 1 px -0.36439 4 1 px 0.54379
4.2 0.05696 0.40747 1 1 px 0.48033 2 1 px -0.73348 3 1 px 0.86802 4 1 px -0.72149
1.3 1.93234 -0.52109 1 1 py 0.26945 2 1 py 0.42283 3 1 py 0.55724 4 1 py 0.46972
2.3 1.62575 -0.37172 1 1 py 0.55587 2 1 py 0.49100 3 1 py -0.28031 4 1 py -0.46686
3.3 0.38495 0.05995 1 1 py 0.65055 2 1 py -0.46986 3 1 py -0.36439 4 1 py 0.54379
4.3 0.05696 0.40747 1 1 py 0.48033 2 1 py -0.73348 3 1 py 0.86802 4 1 py -0.72149
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2
1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1
1 1 1 1 1 1 1
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1 (Singlet)
=======================================
2200 2200 0.93123401
2020 2200 -0.11769567
2200 2020 -0.11769567
2ba0 2ab0 0.07637756
2ab0 2ba0 0.07637756
2200 abba -0.06377274
2200 baab -0.06377274
baab 2200 -0.06377274
abba 2200 -0.06377274
2200 0220 -0.06292157
0220 2200 -0.06292157
0202 2200 -0.05292106
2200 0202 -0.05292106
2ab0 2ab0 -0.05004109
2ba0 2ba0 -0.05004109
Energy: -168.74985930
CI Coefficients of symmetry 1 (Triplet)
=======================================
2aa0 2200 0.65467933
2200 2aa0 -0.65467929
a20a 2200 0.13337385
2200 a20a -0.13337384
2aa0 2020 -0.08129593
2020 2aa0 0.08129592
aa20 2200 -0.05618242
2200 aa20 0.05618241
2aa0 0220 -0.05283700
0220 2aa0 0.05283700
Energy: -168.54268723
CI Coefficients of symmetry 4
=============================
22a0 2a00 -0.65467931
2a00 22a0 0.65467931
220a a200 -0.13337385
a200 220a 0.13337385
2a20 20a0 -0.08129593
20a0 2a20 0.08129593
22a0 0a20 0.05598911
0a20 22a0 -0.05598911
Energy: -168.54268723
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 284.23 500 700 610 900 950 970 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
1700(1)
OPER
2 9 19.65 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 10.39 3.01 7.25 0.02
REAL TIME * 11.61 SEC
DISK USED * 864.85 MB
**********************************************************************************************************************************
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: 26
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 563 conf 900 CSFs
N elec internal: 17947 conf 46284 CSFs
N-1 el internal: 21791 conf 95172 CSFs
N-2 el internal: 14309 conf 99988 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 4 0 0 0 )
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
Number of active orbitals: 8 ( 0 4 4 0 )
Number of external orbitals: 190 ( 78 45 45 22 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 0.46 sec, npass= 1 Memory used: 1.18 MW
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -168.74985930
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.91D-02
Number of N-2 electron functions: 169
Number of N-1 electron functions: 95172
Number of internal configurations: 17340
Number of singly external configurations: 4388440
Number of doubly external configurations: 783560
Total number of contracted configurations: 5189340
Total number of uncontracted configurations: 507070340
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.12D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 76.84162663
Core energy: -182.04828890
Zeroth-order valence energy: -12.63204612
Zeroth-order total energy: -117.83870839
First-order energy: -50.91115090
Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.22 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.04734715 -0.01420415 -168.76406344 -0.01420415 -0.45068934 0.47D-01 0.73D-01 2.46
2 1 1 1.12167837 -0.49026682 -169.24012612 -0.47606268 0.00085935 0.98D-04 0.14D-03 5.18
3 1 1 1.12128693 -0.49083677 -169.24069607 -0.00056995 -0.00047027 0.11D-05 0.41D-06 7.89
4 1 1 1.12138084 -0.49086879 -169.24072809 -0.00003202 0.00000439 0.62D-08 0.61D-08 10.61
5 1 1 1.12138113 -0.49086892 -169.24072821 -0.00000013 -0.00000260 0.86D-10 0.51D-10 13.31
6 1 1 1.12138179 -0.49086910 -169.24072840 -0.00000019 0.00000002 0.11D-11 0.62D-12 16.01
Energies without level shift correction:
6 1 1 1.12138179 -0.45445457 -169.20431386
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00616088 0.00282193
Space S -0.13324983 0.04678776
Space P -0.31504385 0.07177209
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.9%
S 17.7% 16.9%
P 0.3% 48.3% 0.4%
Initialization: 6.4%
Other: 3.1%
Total CPU: 16.0 seconds
=====================================
gnormi= 1.00282193 gnorms= 0.04678776 gnormp= 0.07177209 gnorm= 1.12138179
ecorri= -0.00616088 ecorrs= -0.13324983 ecorrp= -0.31504385 ecorr= -0.49086910
Reference coefficients greater than 0.0500000
=============================================
2222222002200 0.9312340
222222/\02/\0 -0.1264185
2222220202200 -0.1176954
2222222002020 -0.1176954
22222/\/\2200 0.1091616
222222200/\/\ 0.1091616
22222/2\02/0\ -0.0716032
222222/0\/2\0 -0.0716032
22222/2\0/2\0 -0.0702593
2222222000220 -0.0629220
2222202202200 -0.0629220
22222/20\/20\ -0.0571546
2222202022200 -0.0529210
2222222000202 -0.0529210
222222/0\2/0\ -0.0512880
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 0.00282193 -0.00616088 0.47755999
Singles 0.04678776 -0.13324982 -0.28785374
Pairs 0.07177209 -0.31504384 -0.68057536
Total 1.12138179 -0.45445453 -0.49086910
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -168.74985930
Nuclear energy 76.84162663
Kinetic energy 168.90226094
One electron energy -378.77496993
Two electron energy 132.69261490
Virial quotient -1.00200392
Correlation energy -0.49086910
!RSPT2 STATE 1.1 Energy -169.240728398937
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.48646446
Dipole moment /Debye 0.00000000 0.00000000 -3.77796834
!RSPT expec <1.1|H|1.1> -169.205602405768
Correlation energy -0.51106202
!RSPT3 STATE 1.1 Energy -169.260921312616
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 284.23 500 700 610 900 950 970 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
1700(1)
OPER
2 9 19.65 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 83.03 72.64 3.01 7.25 0.02
REAL TIME * 85.51 SEC
DISK USED * 864.85 MB
**********************************************************************************************************************************
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: 1 Triplet
Number of electrons: 26
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 493 conf 1168 CSFs
N elec internal: 17597 conf 74592 CSFs
N-1 el internal: 21661 conf 170866 CSFs
N-2 el internal: 13219 conf 188700 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 4 0 0 0 )
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
Number of active orbitals: 8 ( 0 4 4 0 )
Number of external orbitals: 190 ( 78 45 45 22 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 23
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -168.54268723
1 -168.57599819
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
Number of N-2 electron functions: 169
Number of N-1 electron functions: 170866
Number of internal configurations: 27888
Number of singly external configurations: 7871140
Number of doubly external configurations: 783560
Total number of contracted configurations: 8682588
Total number of uncontracted configurations: 956059428
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.60D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 76.84162663
Core energy: -182.04828890
Zeroth-order valence energy: -12.02740559
Zeroth-order total energy: -117.23406786
First-order energy: -51.30861937
Diagonal Coupling coefficients finished. Storage: 7154323 words, CPU-Time: 0.38 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1908542 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 1.06262798 -0.01878839 -168.56147562 -0.01878839 -0.47409203 0.63D-01 0.76D-01 6.88
2 1 2 1.13945148 -0.51855427 -169.06124150 -0.49976587 0.00080076 0.12D-03 0.16D-03 11.57
3 1 2 1.13934740 -0.51925450 -169.06194173 -0.00070024 -0.00050308 0.20D-05 0.62D-06 16.27
4 1 2 1.13945516 -0.51929179 -169.06197902 -0.00003728 0.00000756 0.13D-07 0.15D-07 20.93
5 1 2 1.13945706 -0.51929242 -169.06197965 -0.00000063 -0.00000347 0.40D-09 0.12D-09 25.59
6 1 2 1.13945801 -0.51929269 -169.06197992 -0.00000027 0.00000008 0.40D-11 0.48D-11 30.29
Energies without level shift correction:
6 1 2 1.13945801 -0.47745529 -169.02014252
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00530523 0.00249487
Space S -0.15175303 0.06198729
Space P -0.32039703 0.07497585
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 19.0%
S 15.1% 26.3%
P 0.2% 34.6% 0.3%
Initialization: 1.9%
Other: 2.5%
Total CPU: 30.3 seconds
=====================================
gnormi= 1.00249487 gnorms= 0.06198729 gnormp= 0.07497585 gnorm= 1.13945801
ecorri= -0.00530523 ecorrs= -0.15175303 ecorrp= -0.32039703 ecorr= -0.51929269
Reference coefficients greater than 0.0500000
=============================================
222222//02200 -0.6546794
2222222002//0 0.6546794
22222/20/2200 -0.1333747
222222200/20/ 0.1333744
2222220202//0 -0.0812965
222222//02020 0.0812957
22222/\/\2//0 0.0797691
222222200//20 -0.0561827
22222//202200 0.0561825
222222/\0/2/0 0.0551449
222222//0/\/\ -0.0532947
222222//00220 0.0528371
2222202202//0 -0.0528367
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00249487 -0.00530523 0.50775242
Singles 0.06198729 -0.15175301 -0.33010101
Pairs 0.07497585 -0.32039699 -0.69694411
Total 1.13945801 -0.47745523 -0.51929269
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -168.54268723
Nuclear energy 76.84162663
Kinetic energy 169.14073220
One electron energy -378.43912329
Two electron energy 132.53551674
Virial quotient -0.99953440
Correlation energy -0.51929269
!RSPT2 STATE 2.1 Energy -169.061979920433
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.49746227
Dipole moment /Debye 0.00000000 0.00000000 -3.80592014
!RSPT expec <2.1|H|2.1> -169.005642127277
Correlation energy -0.52751766
!RSPT3 STATE 2.1 Energy -169.070204884637
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 284.23 500 700 610 900 950 970 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
1700(1)
OPER
2 9 19.65 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 227.62 144.59 72.64 3.01 7.25 0.02
REAL TIME * 232.26 SEC
DISK USED * 864.85 MB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Triplet
Number of electrons: 26
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 544 conf 1184 CSFs
N elec internal: 17597 conf 74592 CSFs
N-1 el internal: 21791 conf 171156 CSFs
N-2 el internal: 14024 conf 190420 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 4 0 0 0 )
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
Number of active orbitals: 8 ( 0 4 4 0 )
Number of external orbitals: 190 ( 78 45 45 22 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 28
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -168.54268723
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
Number of N-2 electron functions: 169
Number of N-1 electron functions: 171156
Number of internal configurations: 28224
Number of singly external configurations: 7878920
Number of doubly external configurations: 783560
Total number of contracted configurations: 8690704
Total number of uncontracted configurations: 965094164
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.60D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 76.84162663
Core energy: -182.04828890
Zeroth-order valence energy: -12.02740604
Zeroth-order total energy: -117.23406832
First-order energy: -51.30861891
Diagonal Coupling coefficients finished. Storage: 7189664 words, CPU-Time: 0.38 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1910101 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 1.06262795 -0.01878839 -168.56147561 -0.01878839 -0.47409197 0.63D-01 0.76D-01 3.68
2 1 1 1.13945146 -0.51855421 -169.06124144 -0.49976583 0.00080076 0.12D-03 0.16D-03 8.39
3 1 1 1.13934738 -0.51925445 -169.06194168 -0.00070024 -0.00050308 0.20D-05 0.62D-06 13.12
4 1 1 1.13945515 -0.51929173 -169.06197896 -0.00003728 0.00000756 0.13D-07 0.15D-07 17.81
5 1 1 1.13945704 -0.51929236 -169.06197959 -0.00000063 -0.00000347 0.40D-09 0.12D-09 22.49
6 1 1 1.13945799 -0.51929264 -169.06197987 -0.00000027 0.00000008 0.40D-11 0.48D-11 27.18
Energies without level shift correction:
6 1 1 1.13945799 -0.47745524 -169.02014247
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00530523 0.00249487
Space S -0.15175300 0.06198727
Space P -0.32039702 0.07497585
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 9.4%
S 16.9% 29.5%
P 0.3% 38.6% 0.4%
Initialization: 2.1%
Other: 2.8%
Total CPU: 27.2 seconds
=====================================
gnormi= 1.00249487 gnorms= 0.06198727 gnormp= 0.07497585 gnorm= 1.13945799
ecorri= -0.00530523 ecorrs= -0.15175300 ecorrp= -0.32039702 ecorr= -0.51929264
Reference coefficients greater than 0.0500000
=============================================
2222222/02/00 0.6546944
222222/0022/0 -0.6546642
22222220//200 0.1333763
22222/200220/ -0.1333716
222222/2020/0 0.0812978
2222220/02/20 -0.0812943
2222222/00/20 -0.0559911
222220/2022/0 0.0559869
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00249487 -0.00530523 0.50775237
Singles 0.06198727 -0.15175298 -0.33010093
Pairs 0.07497585 -0.32039698 -0.69694408
Total 1.13945799 -0.47745518 -0.51929264
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -168.54268723
Nuclear energy 76.84162663
Kinetic energy 169.14073231
One electron energy -378.43912286
Two electron energy 132.53551637
Virial quotient -0.99953440
Correlation energy -0.51929264
!RSPT2 STATE 1.4 Energy -169.061979866858
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.49746448
Dipole moment /Debye 0.00000000 0.00000000 -3.80592577
!RSPT expec <1.4|H|1.4> -169.005642107574
Correlation energy -0.52751762
!RSPT3 STATE 1.4 Energy -169.070204853794
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 284.23 500 700 610 900 950 970 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
1700(1)
OPER
2 9 19.65 500 610 700 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 * 369.32 141.70 144.59 72.64 3.01 7.25 0.02
REAL TIME * 375.97 SEC
DISK USED * 864.85 MB
**********************************************************************************************************************************
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: 26
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 563 conf 900 CSFs
N elec internal: 17947 conf 46284 CSFs
N-1 el internal: 21791 conf 95172 CSFs
N-2 el internal: 14309 conf 99988 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 4 0 0 0 )
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
Number of active orbitals: 8 ( 0 4 4 0 )
Number of external orbitals: 190 ( 78 45 45 22 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -168.74985930
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.91D-02
Number of N-2 electron functions: 169
Number of N-1 electron functions: 95172
Number of internal configurations: 17340
Number of singly external configurations: 4388440
Number of doubly external configurations: 783560
Total number of contracted configurations: 5189340
Total number of uncontracted configurations: 507070340
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.12D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 76.84162663
Core energy: -182.04828890
Zeroth-order valence energy: -8.26711922
Zeroth-order total energy: -113.47378149
First-order energy: -55.27607780
Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.26 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.04508515 -0.01352555 -168.76338484 -0.01352555 -0.44716591 0.45D-01 0.72D-01 1.99
2 1 1 1.11848652 -0.48573163 -169.23559093 -0.47220609 0.00083027 0.84D-04 0.13D-03 4.82
3 1 1 1.11810030 -0.48627000 -169.23612929 -0.00053837 -0.00045004 0.10D-05 0.36D-06 7.66
4 1 1 1.11818633 -0.48629934 -169.23615864 -0.00002934 0.00000408 0.48D-08 0.54D-08 10.46
5 1 1 1.11818664 -0.48629947 -169.23615877 -0.00000013 -0.00000241 0.69D-10 0.39D-10 13.30
6 1 1 1.11818721 -0.48629963 -169.23615892 -0.00000016 0.00000002 0.73D-12 0.50D-12 16.11
Energies without level shift correction:
6 1 1 1.11818721 -0.45084347 -169.20070276
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00600016 0.00265133
Space S -0.13100359 0.04458132
Space P -0.31383972 0.07095456
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 7.6%
S 18.1% 17.3%
P 0.3% 50.4% 0.6%
Initialization: 2.5%
Other: 3.1%
Total CPU: 16.1 seconds
=====================================
gnormi= 1.00265133 gnorms= 0.04458132 gnormp= 0.07095456 gnorm= 1.11818721
ecorri= -0.00600016 ecorrs= -0.13100359 ecorrp= -0.31383972 ecorr= -0.48629963
Reference coefficients greater than 0.0500000
=============================================
2222222002200 0.9312340
222222/\02/\0 -0.1264185
2222220202200 -0.1176954
2222222002020 -0.1176954
22222/\/\2200 0.1091616
222222200/\/\ 0.1091616
22222/2\02/0\ -0.0716032
222222/0\/2\0 -0.0716032
22222/2\0/2\0 -0.0702593
2222222000220 -0.0629220
2222202202200 -0.0629220
22222/20\/20\ -0.0571546
2222202022200 -0.0529210
2222222000202 -0.0529210
222222/0\2/0\ -0.0512880
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 0.00265133 -0.00600016 0.47335553
Singles 0.04458132 -0.13100357 -0.28261247
Pairs 0.07095456 -0.31383971 -0.67704269
Total 1.11818721 -0.45084344 -0.48629963
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -168.74985930
Nuclear energy 76.84162663
Kinetic energy 168.89429663
One electron energy -378.77440439
Two electron energy 132.69661884
Virial quotient -1.00202412
Correlation energy -0.48629963
!RSPT2 STATE 1.1 Energy -169.236158924948
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.48878643
Dipole moment /Debye 0.00000000 0.00000000 -3.78386982
!RSPT expec <1.1|H|1.1> -169.206991144428
Correlation energy -0.51115898
!RSPT3 STATE 1.1 Energy -169.261018276609
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 284.23 500 700 610 900 950 970 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
1700(1)
OPER
2 9 19.65 500 610 700 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 * 444.78 75.45 141.70 144.59 72.64 3.01 7.25 0.02
REAL TIME * 452.60 SEC
DISK USED * 864.85 MB
**********************************************************************************************************************************
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: 1 Triplet
Number of electrons: 26
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 493 conf 1168 CSFs
N elec internal: 17597 conf 74592 CSFs
N-1 el internal: 21661 conf 170866 CSFs
N-2 el internal: 13219 conf 188700 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 4 0 0 0 )
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
Number of active orbitals: 8 ( 0 4 4 0 )
Number of external orbitals: 190 ( 78 45 45 22 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 23
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -168.54268723
1 -168.57599819
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
Number of N-2 electron functions: 169
Number of N-1 electron functions: 170866
Number of internal configurations: 27888
Number of singly external configurations: 7871140
Number of doubly external configurations: 783560
Total number of contracted configurations: 8682588
Total number of uncontracted configurations: 956059428
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.60D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 76.84162663
Core energy: -182.04828890
Zeroth-order valence energy: -7.98013607
Zeroth-order total energy: -113.18679834
First-order energy: -55.35588889
Diagonal Coupling coefficients finished. Storage: 7154323 words, CPU-Time: 0.40 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1908542 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 1.05193857 -0.01558157 -168.55826880 -0.01558157 -0.46096189 0.52D-01 0.73D-01 7.27
2 1 2 1.12592430 -0.50134775 -169.04403498 -0.48576618 0.00074711 0.86D-04 0.13D-03 12.03
3 1 2 1.12577452 -0.50193122 -169.04461845 -0.00058347 -0.00042953 0.11D-05 0.39D-06 16.87
4 1 2 1.12586148 -0.50196093 -169.04464816 -0.00002971 0.00000544 0.53D-08 0.71D-08 21.65
5 1 2 1.12586263 -0.50196131 -169.04464854 -0.00000038 -0.00000251 0.11D-09 0.44D-10 26.47
6 1 2 1.12586325 -0.50196149 -169.04464872 -0.00000018 0.00000004 0.83D-12 0.96D-12 31.28
Energies without level shift correction:
6 1 2 1.12586325 -0.46420252 -169.00688974
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00502802 0.00221350
Space S -0.14295175 0.05147346
Space P -0.31622274 0.07217629
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 19.6%
S 14.8% 25.8%
P 0.2% 34.8% 0.3%
Initialization: 1.9%
Other: 2.6%
Total CPU: 31.3 seconds
=====================================
gnormi= 1.00221350 gnorms= 0.05147346 gnormp= 0.07217629 gnorm= 1.12586325
ecorri= -0.00502802 ecorrs= -0.14295175 ecorrp= -0.31622274 ecorr= -0.50196149
Reference coefficients greater than 0.0500000
=============================================
222222//02200 -0.6546794
2222222002//0 0.6546794
22222/20/2200 -0.1333747
222222200/20/ 0.1333744
2222220202//0 -0.0812965
222222//02020 0.0812957
22222/\/\2//0 0.0797691
222222200//20 -0.0561827
22222//202200 0.0561825
222222/\0/2/0 0.0551449
222222//0/\/\ -0.0532947
222222//00220 0.0528371
2222202202//0 -0.0528367
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00221350 -0.00502802 0.49108745
Singles 0.05147346 -0.14295174 -0.30915935
Pairs 0.07217629 -0.31622272 -0.68388959
Total 1.12586325 -0.46420248 -0.50196149
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -168.54268723
Nuclear energy 76.84162663
Kinetic energy 169.15177778
One electron energy -378.49365156
Two electron energy 132.60737621
Virial quotient -0.99936667
Correlation energy -0.50196149
!RSPT2 STATE 2.1 Energy -169.044648719981
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.51378653
Dipole moment /Debye 0.00000000 0.00000000 -3.84740957
!RSPT expec <2.1|H|2.1> -169.009017951249
Correlation energy -0.52502462
!RSPT3 STATE 2.1 Energy -169.067711849322
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 284.23 500 700 610 900 950 970 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
1700(1)
OPER
2 9 19.65 500 610 700 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 * 590.25 145.47 75.45 141.70 144.59 72.64 3.01 7.25 0.02
REAL TIME * 600.13 SEC
DISK USED * 864.85 MB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Triplet
Number of electrons: 26
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 544 conf 1184 CSFs
N elec internal: 17597 conf 74592 CSFs
N-1 el internal: 21791 conf 171156 CSFs
N-2 el internal: 14024 conf 190420 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 4 0 0 0 )
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
Number of active orbitals: 8 ( 0 4 4 0 )
Number of external orbitals: 190 ( 78 45 45 22 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 28
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -168.54268723
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
Number of N-2 electron functions: 169
Number of N-1 electron functions: 171156
Number of internal configurations: 28224
Number of singly external configurations: 7878920
Number of doubly external configurations: 783560
Total number of contracted configurations: 8690704
Total number of uncontracted configurations: 965094164
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.60D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 76.84162663
Core energy: -182.04828890
Zeroth-order valence energy: -7.98013657
Zeroth-order total energy: -113.18679884
First-order energy: -55.35588839
Diagonal Coupling coefficients finished. Storage: 7189664 words, CPU-Time: 0.38 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1910101 words, CPU-time: 0.01 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 1.05193855 -0.01558156 -168.55826879 -0.01558156 -0.46096184 0.52D-01 0.73D-01 3.67
2 1 1 1.12592428 -0.50134770 -169.04403493 -0.48576613 0.00074710 0.86D-04 0.13D-03 8.49
3 1 1 1.12577450 -0.50193117 -169.04461840 -0.00058347 -0.00042953 0.11D-05 0.39D-06 13.19
4 1 1 1.12586146 -0.50196088 -169.04464811 -0.00002971 0.00000544 0.53D-08 0.71D-08 17.88
5 1 1 1.12586261 -0.50196126 -169.04464849 -0.00000038 -0.00000251 0.11D-09 0.44D-10 22.62
6 1 1 1.12586323 -0.50196144 -169.04464867 -0.00000018 0.00000004 0.83D-12 0.96D-12 27.42
Energies without level shift correction:
6 1 1 1.12586323 -0.46420247 -169.00688970
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00502801 0.00221350
Space S -0.14295173 0.05147344
Space P -0.31622273 0.07217629
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 9.3%
S 16.8% 29.2%
P 0.2% 39.1% 0.4%
Initialization: 2.1%
Other: 3.0%
Total CPU: 27.4 seconds
=====================================
gnormi= 1.00221350 gnorms= 0.05147344 gnormp= 0.07217629 gnorm= 1.12586323
ecorri= -0.00502801 ecorrs= -0.14295173 ecorrp= -0.31622273 ecorr= -0.50196144
Reference coefficients greater than 0.0500000
=============================================
2222222/02/00 0.6546944
222222/0022/0 -0.6546642
22222220//200 0.1333763
22222/200220/ -0.1333716
222222/2020/0 0.0812978
2222220/02/20 -0.0812943
2222222/00/20 -0.0559911
222220/2022/0 0.0559869
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00221350 -0.00502801 0.49108740
Singles 0.05147344 -0.14295171 -0.30915928
Pairs 0.07217629 -0.31622271 -0.68388957
Total 1.12586323 -0.46420244 -0.50196144
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -168.54268723
Nuclear energy 76.84162663
Kinetic energy 169.15177780
One electron energy -378.49365105
Two electron energy 132.60737576
Virial quotient -0.99936667
Correlation energy -0.50196144
!RSPT2 STATE 1.4 Energy -169.044648670674
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.51378900
Dipole moment /Debye 0.00000000 0.00000000 -3.84741584
!RSPT expec <1.4|H|1.4> -169.009017929812
Correlation energy -0.52502459
!RSPT3 STATE 1.4 Energy -169.067711816424
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 284.23 500 700 610 900 950 970 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
1700(1)
OPER
2 9 19.65 500 610 700 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 * 734.12 143.86 145.47 75.45 141.70 144.59 72.64 3.01 7.25 0.02
REAL TIME * 746.10 SEC
DISK USED * 864.85 MB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -169.067711816424
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
-169.06771182 -169.06771185 -169.26101828 -169.07020485 -169.07020488 -169.26092131 -168.54268723
**********************************************************************************************************************************
Molpro calculation terminated