CASPT3/Data/archive/pyrimidine_cas8pt3_avtz_S0min_sa2_A2_triplet.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

1294 lines
54 KiB
Plaintext

Working directory : /state/partition2/1196517/molpro.ZYLIwQvZX4/
Global scratch directory : /state/partition2/1196517/molpro.ZYLIwQvZX4/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition2/1196517/molpro.ZYLIwQvZX4/
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
***,pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
memory,2000,m
file,2,pyrim_sa2cas8_avtz_3a2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
10
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 0.00000000 2.41518350
C 0.00000000 -0.00000000 -2.60410885
C 0.00000000 2.23272561 -1.22869402
C 0.00000000 -2.23272561 -1.22869402
N 0.00000000 2.26214196 1.29619742
N 0.00000000 -2.26214196 1.29619742
H 0.00000000 0.00000000 4.45780256
H 0.00000000 0.00000000 -4.64120942
H 0.00000000 4.05149341 -2.16351748
H 0.00000000 -4.05149341 -2.16351748}
BASIS=AVTZ
INT
{MULTI
occ,11,4,7,2
closed,10,0,6,0
wf,42,1,0
wf,42,4,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,4,2}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,4,2}
Commands initialized (810), CPU time= 0.00 sec, 661 directives.
Default parameters read. Elapsed time= 0.10 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
64 bit serial version DATE: 26-Jan-22 TIME: 21:33:18
**********************************************************************************************************************************
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 pyrim_sa2cas8_avtz_3a2.wfu assigned. Implementation=df Size= 20.42 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) = -0.95000760 -0.65050925
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = -0.90358670
_HOMO = 2.20000000
_EHOMO = -0.37562401
_LUMO = 2.40000000
_ELUMO = 0.10404063
_ENERGY(1:2) = -262.85645446 -262.66533567
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 209.25154022
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 22-Nov-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/PYRIMIDINE/molpro.xml
_PGROUP = C2v
_TIME = 09:39:23
_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) = 6.84938150 6.84938150
_DMX_NUC(1:2) = 0.00000000 0.00000000
_DMY_NUC(1:2) = 0.00000000 0.00000000
_DMZ_NUC(1:2) = -2.24155828 -2.24155828
_TRDMX = -0.00000000
_TRDMY = -0.00000000
_TRDMZ = -0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.12 0.01
REAL TIME * 0.27 SEC
DISK USED * 31.91 MB
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
ZUNIT=BOHR
SETTING BASIS = AVTZ
Using spherical harmonics
Library entry C S aug-cc-pVTZ selected for orbital group 1
Library entry C P aug-cc-pVTZ selected for orbital group 1
Library entry C D aug-cc-pVTZ selected for orbital group 1
Library entry C F aug-cc-pVTZ selected for orbital group 1
Library entry N S aug-cc-pVTZ selected for orbital group 2
Library entry N P aug-cc-pVTZ selected for orbital group 2
Library entry N D aug-cc-pVTZ selected for orbital group 2
Library entry N F aug-cc-pVTZ selected for orbital group 2
Library entry H S aug-cc-pVTZ selected for orbital group 3
Library entry H P aug-cc-pVTZ selected for orbital group 3
Library entry H D aug-cc-pVTZ selected for orbital group 3
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.000000000 2.415183500
2 C 6.00 0.000000000 0.000000000 -2.604108850
3 C 6.00 0.000000000 2.232725610 -1.228694020
4 C 6.00 0.000000000 -2.232725610 -1.228694020
5 N 7.00 0.000000000 2.262141960 1.296197420
6 N 7.00 0.000000000 -2.262141960 1.296197420
7 H 1.00 0.000000000 0.000000000 4.457802560
8 H 1.00 0.000000000 0.000000000 -4.641209420
9 H 1.00 0.000000000 4.051493410 -2.163517480
10 H 1.00 0.000000000 -4.051493410 -2.163517480
Bond lengths in Bohr (Angstrom)
1-5 2.523770214 1-6 2.523770214 1-7 2.042619060 2-3 2.622370989 2-4 2.622370989
( 1.335521683) ( 1.335521683) ( 1.080907457) ( 1.387698966) ( 1.387698966)
2- 8 2.037100570 3- 5 2.525062792 3- 9 2.044947728 4- 6 2.525062792 4-10 2.044947728
( 1.077987198) ( 1.336205686) ( 1.082139735) ( 1.336205686) ( 1.082139735)
Bond angles
1-5-3 115.65216156 1-6-4 115.65216156 2-3-5 122.30160494 2-3-9 121.16330557
2- 4- 6 122.30160494 2- 4-10 121.16330557 3- 2- 4 116.73178332 3- 2- 8 121.63410834
4-2-8 121.63410834 5-1-6 127.36068368 5-1-7 116.31965816 5-3-9 116.53508949
6- 1- 7 116.31965816 6- 4-10 116.53508949
NUCLEAR CHARGE: 42
NUMBER OF PRIMITIVE AOS: 510
NUMBER OF SYMMETRY AOS: 448
NUMBER OF CONTRACTIONS: 368 ( 136A1 + 71B1 + 108B2 + 53A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 28 ( 13A1 + 4B1 + 9B2 + 2A2 )
NUCLEAR REPULSION ENERGY 209.25154022
Eigenvalues of metric
1 0.470E-05 0.746E-05 0.133E-04 0.202E-04 0.338E-04 0.402E-04 0.646E-04 0.953E-04
2 0.416E-03 0.162E-02 0.212E-02 0.307E-02 0.391E-02 0.409E-02 0.593E-02 0.672E-02
3 0.898E-05 0.152E-04 0.260E-04 0.404E-04 0.103E-03 0.140E-03 0.198E-03 0.273E-03
4 0.133E-02 0.220E-02 0.263E-02 0.349E-02 0.458E-02 0.849E-02 0.116E-01 0.136E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
3212.837 MB (compressed) written to integral file ( 58.6%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 588135259. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 685342345. AND WROTE 574899153. INTEGRALS IN 1655 RECORDS. CPU TIME: 11.64 SEC, REAL TIME: 15.56 SEC
SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.61 SEC, REAL TIME: 8.71 SEC
FILE SIZES: FILE 1: 3246.0 MBYTE, FILE 4: 6941.6 MBYTE, TOTAL: 10187.6 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2776.37 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 49.60 49.48 0.01
REAL TIME * 58.72 SEC
DISK USED * 9.51 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: 16 ( 10 0 6 0 )
Number of active orbitals: 8 ( 1 4 1 2 )
Number of external orbitals: 344 ( 125 67 101 51 )
State symmetry 1
Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 326 (806 determinants, 3136 intermediate states)
State symmetry 2
Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=4
Number of states: 1
Number of CSFs: 384 (500 determinants, 1960 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: 2468 ( 16 closed/active, 1856 closed/virtual, 0 active/active, 596 active/virtual )
Total number of variables: 3774
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 16 45 0 -262.76089506 -262.76089506 -0.00000000 0.00002430 0.00000000 0.00000001 0.15E-05 7.30
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.58E-08)
Final energy: -262.76089506
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 5 1 s 0.99916
2.1 2.00000 0.00000 3 1 s 1.00078
3.1 2.00000 0.00000 1 1 s 1.00080
4.1 2.00000 0.00000 2 1 s 1.00028
5.1 2.00000 0.00000 1 2 s 0.41321 2 4 s -0.30437 3 2 s 0.38824 5 2 s 0.67078
8 3 s 0.30818 9 3 s -0.31106
6.1 2.00000 0.00000 1 2 s -0.37935 2 2 s 0.59845 3 2 s 0.52300
7.1 2.00000 0.00000 1 2 s 0.46303 2 2 s 0.43992 3 1 pz -0.35702 3 1 py -0.25009
5 1 pz 0.40753 7 1 s 0.27390 8 3 s -0.26172
8.1 2.00000 0.00000 1 1 pz 0.29370 3 1 py 0.51861 7 1 s 0.37156 9 1 s 0.62492
9.1 2.00000 0.00000 1 1 pz 0.27730 2 1 pz 0.59538 3 2 s 0.26801 7 1 s 0.34069
8 1 s -0.68978
10.1 2.00000 0.00000 1 1 pz 0.51514 3 1 pz 0.43289 5 1 pz -0.38334 5 1 py 0.26798
7 1 s 0.55484 7 3 s -0.36660 9 1 s -0.43055 9 3 s 0.29043
11.1 1.00000 0.00000 1 2 s -0.25846 5 2 s 0.47252 5 1 pz 0.46463 5 1 py 0.58131
1.2 1.00000 0.00000 1 1 px 0.28214 2 1 px 0.33795 3 1 px 0.47975 5 1 px 0.47979
2.2 1.00000 0.00000 1 1 px -0.47752 2 1 px 0.49225 3 1 px 0.32959 5 1 px -0.42376
3.2 1.00000 0.00000 1 1 px 0.73854 2 1 px 0.40651 3 1 px -0.25812 5 1 px -0.55385
4.2 1.00000 0.00000 1 1 px -0.32049 2 1 px 0.71926 3 1 px -0.79648 5 1 px 0.69157
1.3 2.00000 0.00000 5 1 s 0.99882
2.3 2.00000 0.00000 3 1 s 1.00054
3.3 2.00000 0.00000 1 1 py 0.25191 3 2 s 0.45714 5 2 s 0.78178
4.3 2.00000 0.00000 1 1 py -0.33913 2 1 py 0.30313 3 2 s 0.66943 5 2 s -0.33856
5 1 pz -0.29781 9 1 s 0.39956
5.3 2.00000 0.00000 1 1 py -0.37605 2 1 py -0.39920 3 1 pz 0.57398 5 1 py 0.26733
5 1 pz -0.52311
6.3 2.00000 0.00000 2 1 py -0.42066 3 4 s 0.28034 3 1 py 0.70677 9 1 s 0.68470
9 3 s -0.34092
7.3 1.00000 0.00000 1 1 py -0.29574 5 2 s 0.27228 5 1 py 0.80213 5 1 pz 0.31938
1.4 1.00000 0.00000 3 1 px 0.53767 5 1 px 0.68690
2.4 1.00000 0.00000 3 1 px 0.81686 5 1 px -0.76243
CI Coefficients of symmetry 1
=============================
2 2200 2 20 0.93585786
2 2200 2 02 -0.14355483
2 2020 2 20 -0.13653947
2 2aa0 2 bb 0.09817992
2 2bb0 2 aa 0.09817992
2 2ab0 2 ab -0.07764681
2 2ba0 2 ba -0.07764681
2 b20b 2 aa 0.06340305
2 a20a 2 bb 0.06340305
2 baab 2 20 -0.05652908
2 abba 2 20 -0.05652908
Energy: -262.85645447
CI Coefficients of symmetry 4
=============================
2 22a0 a 20 0.86696254
a 2200 2 2a -0.30089286
a 2aa0 2 2b 0.16124577
a 2ba0 2 2a -0.13729294
2 22a0 a 02 -0.10971863
2 2a20 a 20 -0.08591618
2 220a a ab -0.06830026
a 22aa 2 b0 -0.06657834
2 2aba a 20 -0.06545730
a 2220 2 a0 -0.06281296
2 a220 a 20 0.06140125
2 a200 a 22 -0.06099392
a 2200 2 a2 -0.06026431
2 220a a ba 0.05960595
2 20a2 a 20 -0.05420063
2 a2aa a bb -0.05058773
2 02a0 a 22 -0.05045785
Energy: -262.66533566
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -262.856454468553
Nuclear energy 209.25154022
Kinetic energy 262.64665482
One electron energy -769.69513534
Two electron energy 297.58714065
Virial ratio 2.00079879
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.95000760
Dipole moment /Debye 0.00000000 0.00000000 -2.41452031
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -262.665335658029
Nuclear energy 209.25154022
Kinetic energy 262.65184445
One electron energy -769.46410785
Two electron energy 297.54723198
Virial ratio 2.00005137
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.65050899
Dipole moment /Debye 0.00000000 0.00000000 -1.65332064
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> -0.950007598721 au = -2.414520312758 Debye
!MCSCF expec <1.4|DMZ|1.4> -0.650508989149 au = -1.653320636641 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.59415 5 1 s 0.99916
2.1 2.00000 -11.27978 3 1 s 1.00078
3.1 2.00000 -11.27554 1 1 s 1.00080
4.1 2.00000 -11.23700 2 1 s 1.00028
5.1 2.00000 -1.31263 1 2 s 0.41321 2 4 s -0.30437 3 2 s 0.38824 5 2 s 0.67078
8 3 s 0.30818 9 3 s -0.31106
6.1 2.00000 -1.06681 1 2 s -0.37935 2 2 s 0.59845 3 2 s 0.52300
7.1 2.00000 -0.88531 1 2 s 0.46303 2 2 s 0.43992 3 1 pz -0.35702 3 1 py -0.25009
5 1 pz 0.40753 7 1 s 0.27390 8 3 s -0.26172
8.1 2.00000 -0.71821 1 1 pz 0.29370 3 1 py 0.51861 7 1 s 0.37156 9 1 s 0.62492
9.1 2.00000 -0.63822 1 1 pz 0.27730 2 1 pz 0.59538 3 2 s 0.26801 7 1 s 0.34069
8 1 s -0.68978
10.1 2.00000 -0.55691 1 1 pz 0.51514 3 1 pz 0.43289 5 1 pz -0.38334 5 1 py 0.26798
7 1 s 0.55484 7 3 s -0.36660 9 1 s -0.43055 9 3 s 0.29043
11.1 1.91339 -0.48814 1 2 s -0.25846 5 2 s 0.47252 5 1 pz 0.46463 5 1 py 0.58131
1.2 1.95738 -0.57380 1 1 px 0.36102 3 1 px 0.40796 5 1 px 0.55853
2.2 1.90018 -0.36697 1 1 px -0.41326 2 1 px 0.55587 3 1 px 0.40728 5 1 px -0.32163
3.2 0.49778 0.06087 1 1 px 0.69151 2 1 px 0.50238 3 1 px -0.36758 5 1 px -0.44385
4.2 0.06225 0.36330 1 1 px -0.42010 2 1 px 0.64962 3 1 px -0.75656 5 1 px 0.76314
1.3 2.00000 -15.59416 5 1 s 0.99882
2.3 2.00000 -11.27977 3 1 s 1.00054
3.3 2.00000 -1.19842 1 1 py 0.25191 3 2 s 0.45714 5 2 s 0.78178
4.3 2.00000 -0.88975 1 1 py -0.33913 2 1 py 0.30313 3 2 s 0.66943 5 2 s -0.33856
5 1 pz -0.29781 9 1 s 0.39956
5.3 2.00000 -0.69761 1 1 py -0.37605 2 1 py -0.39920 3 1 pz 0.57398 5 1 py 0.26733
5 1 pz -0.52311
6.3 2.00000 -0.58008 2 1 py -0.42066 3 4 s 0.28034 3 1 py 0.70677 9 1 s 0.68470
9 3 s -0.34092
7.3 1.58312 -0.36348 1 1 py -0.29574 5 2 s 0.27228 5 1 py 0.80213 5 1 pz 0.31938
1.4 1.90877 -0.42738 3 1 px 0.51515 5 1 px 0.70747
2.4 0.17714 0.10467 3 1 px 0.83124 5 1 px -0.74338
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
=============================
2 2200 2 20 0.93226456
2 2200 2 02 -0.14032854
2 2020 2 20 -0.13351430
2 2aa0 2 bb 0.09599172
2 2bb0 2 aa 0.09599172
2 2ab0 2 ab -0.07926041
2 2ba0 2 ba -0.07926041
2 2200 2 ab 0.06759719
2 2200 2 ba -0.06759719
2 b20b 2 aa 0.06420314
2 a20a 2 bb 0.06420314
2 baab 2 20 -0.05570262
2 abba 2 20 -0.05570262
Energy: -262.85645447
CI Coefficients of symmetry 4
=============================
2 22a0 a 20 0.85799056
a 2200 2 2a -0.30126037
a 2aa0 2 2b 0.15809205
a 2ba0 2 2a -0.13194933
2 220a a 20 -0.13047293
2 22a0 a 02 -0.10569426
2 2aba a 20 -0.07876151
2 220a a ab -0.06949659
2 2aab a 20 0.06821826
a 22aa 2 b0 -0.06691747
2 a220 a 20 0.06666703
a 2220 2 a0 -0.06319475
a b2a0 2 2a 0.06276630
2 220a a ba 0.06097730
2 20a2 a 20 -0.05654761
2 2a00 a 22 -0.05638515
a 2200 2 a2 -0.05187512
2 a200 a 22 -0.05094947
Energy: -262.66533566
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 62.49 12.89 49.48 0.01
REAL TIME * 72.74 SEC
DISK USED * 9.51 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: 230 conf 326 CSFs
N elec internal: 20454 conf 46746 CSFs
N-1 el internal: 35696 conf 148792 CSFs
N-2 el internal: 22477 conf 144551 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: 10 ( 6 0 4 0 )
Number of active orbitals: 8 ( 1 4 1 2 )
Number of external orbitals: 344 ( 125 67 101 51 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 4.94 sec, npass= 1 Memory used: 6.38 MW
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.85645447
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 148792
Number of internal configurations: 12105
Number of singly external configurations: 12677540
Number of doubly external configurations: 4851392
Total number of contracted configurations: 17541037
Total number of uncontracted configurations: 2267946431
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.47D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.25154022
Core energy: -322.06124051
Zeroth-order valence energy: -21.55528305
Zeroth-order total energy: -134.36498334
First-order energy: -128.49147113
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.40 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06668004 -0.02000401 -262.87645848 -0.02000401 -0.87540694 0.67D-01 0.17D+00 10.36
2 1 1 1.23561920 -0.94594890 -263.80240337 -0.92594489 0.00143216 0.18D-03 0.18D-03 33.97
3 1 1 1.23516261 -0.94670241 -263.80315688 -0.00075351 -0.00068802 0.26D-05 0.45D-06 57.36
4 1 1 1.23525555 -0.94673630 -263.80319077 -0.00003389 0.00001432 0.23D-07 0.11D-07 80.90
5 1 1 1.23525436 -0.94673601 -263.80319047 0.00000030 -0.00000489 0.46D-09 0.80D-10 104.30
6 1 1 1.23525492 -0.94673617 -263.80319064 -0.00000017 0.00000017 0.79D-11 0.20D-11 127.91
Energies without level shift correction:
6 1 1 1.23525492 -0.87615970 -263.73261416
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00417446 0.00187070
Space S -0.16550921 0.06553843
Space P -0.70647603 0.16784579
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.4%
S 5.9% 4.7%
P 0.2% 80.3% 0.7%
Initialization: 5.9%
Other: 0.9%
Total CPU: 127.9 seconds
=====================================
gnormi= 1.00187070 gnorms= 0.06553843 gnormp= 0.16784579 gnorm= 1.23525492
ecorri= -0.00417446 ecorrs= -0.16550921 ecorrp= -0.70647603 ecorr= -0.94673617
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9322645
22222222//022222\\ 0.1662633
222222222002222202 -0.1403288
222222220202222220 -0.1335139
2222222/20/22222\\ 0.1112032
2222222220022222/\ 0.0955969
2222222/\/\2222220 0.0928126
22222222/\022222/\ -0.0625287
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 0.00187070 -0.00417446 0.93771466
Singles 0.06553843 -0.16550917 -0.35768259
Pairs 0.16784579 -0.70647600 -1.52676824
Total 1.23525492 -0.87615963 -0.94673617
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.85645447
Nuclear energy 209.25154022
Kinetic energy 263.15981421
One electron energy -769.23004677
Two electron energy 296.17531590
Virial quotient -1.00244481
Correlation energy -0.94673617
!RSPT2 STATE 1.1 Energy -263.803190640782
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90985206
Dipole moment /Debye 0.00000000 0.00000000 -2.31246179
!RSPT expec <1.1|H|1.1> -263.637229118681
Correlation energy -0.96445568
!RSPT3 STATE 1.1 Energy -263.820910148834
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 514.00 451.49 12.89 49.48 0.01
REAL TIME * 529.78 SEC
DISK USED * 9.51 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Triplet
Number of electrons: 42
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 176 conf 384 CSFs
N elec internal: 20073 conf 72657 CSFs
N-1 el internal: 33431 conf 257581 CSFs
N-2 el internal: 18023 conf 273004 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: 10 ( 6 0 4 0 )
Number of active orbitals: 8 ( 1 4 1 2 )
Number of external orbitals: 344 ( 125 67 101 51 )
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: 17
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.66533566
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 257581
Number of internal configurations: 18048
Number of singly external configurations: 21732223
Number of doubly external configurations: 4851392
Total number of contracted configurations: 26601663
Total number of uncontracted configurations: 4285117751
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.25154022
Core energy: -322.06124051
Zeroth-order valence energy: -20.88397226
Zeroth-order total energy: -133.69367255
First-order energy: -128.97166311
Diagonal Coupling coefficients finished. Storage:10260827 words, CPU-Time: 0.56 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 812433 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 1.08870620 -0.02661186 -262.69194752 -0.02661186 -0.90282916 0.89D-01 0.17D+00 5.10
2 1 1 1.26259286 -0.98389168 -263.64922734 -0.95727982 0.00147195 0.34D-03 0.16D-03 45.06
3 1 1 1.26242226 -0.98484604 -263.65018170 -0.00095436 -0.00075042 0.52D-05 0.55D-06 84.90
4 1 1 1.26253440 -0.98488743 -263.65022309 -0.00004139 0.00001085 0.94D-07 0.15D-07 124.71
5 1 1 1.26254006 -0.98488924 -263.65022490 -0.00000181 -0.00000639 0.36D-08 0.23D-09 164.39
6 1 1 1.26254079 -0.98488946 -263.65022512 -0.00000022 0.00000015 0.13D-09 0.83D-11 203.94
7 1 1 1.26254098 -0.98488952 -263.65022517 -0.00000006 -0.00000009 0.67D-11 0.32D-12 243.54
Energies without level shift correction:
7 1 1 1.26254098 -0.90612722 -263.57146288
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00622125 0.00467126
Space S -0.19513685 0.08759060
Space P -0.70476912 0.17027912
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.1%
S 5.1% 6.7%
P 0.1% 85.3% 0.4%
Initialization: 0.4%
Other: 0.8%
Total CPU: 243.5 seconds
=====================================
gnormi= 1.00467126 gnorms= 0.08759060 gnormp= 0.17027912 gnorm= 1.26254098
ecorri= -0.00622125 ecorrs= -0.19513685 ecorrp= -0.70476912 ecorr= -0.98488952
Reference coefficients greater than 0.0500000
=============================================
222222222/02222/20 0.8579902
222222/2200222222/ -0.3012613
222222/2//0222222\ 0.1825488
2222222220/2222/20 -0.1304731
222222222/02222/02 -0.1056940
222222/2\/0222222/ -0.1038616
22222222//\2222/20 0.0888800
2222222220/2222//\ -0.0802477
222222/22//22222\0 -0.0772692
2222222/2202222/20 0.0666665
222222/222022222/0 -0.0631949
2222222/2//2222/\\ -0.0587308
222222220/22222/20 -0.0565475
22222222/002222/22 -0.0563854
22222222/\/2222/20 -0.0539156
222222/220022222/2 -0.0518756
2222222/2002222/22 -0.0509498
222222/\2/0222222/ 0.0505588
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 0.00467126 -0.00622125 0.97136548
Singles 0.08759060 -0.19513685 -0.42419703
Pairs 0.17027912 -0.70476912 -1.53205797
Total 1.26254098 -0.90612722 -0.98488952
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.66533566
Nuclear energy 209.25154022
Kinetic energy 263.26839758
One electron energy -768.98258213
Two electron energy 296.08081673
Virial quotient -1.00145034
Correlation energy -0.98488952
!RSPT2 STATE 1.4 Energy -263.650225174627
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.68506847
Dipole moment /Debye 0.00000000 0.00000000 -1.74115631
!RSPT expec <1.4|H|1.4> -263.441346147455
Correlation energy -0.97974505
!RSPT3 STATE 1.4 Energy -263.645080711119
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 1262.90 748.89 451.49 12.89 49.48 0.01
REAL TIME * 1286.14 SEC
DISK USED * 9.51 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: 230 conf 326 CSFs
N elec internal: 20454 conf 46746 CSFs
N-1 el internal: 35696 conf 148792 CSFs
N-2 el internal: 22477 conf 144551 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: 10 ( 6 0 4 0 )
Number of active orbitals: 8 ( 1 4 1 2 )
Number of external orbitals: 344 ( 125 67 101 51 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.85645447
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 148792
Number of internal configurations: 12105
Number of singly external configurations: 12677540
Number of doubly external configurations: 4851392
Total number of contracted configurations: 17541037
Total number of uncontracted configurations: 2267946431
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.47D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.25154022
Core energy: -322.06124051
Zeroth-order valence energy: -14.17767594
Zeroth-order total energy: -126.98737623
First-order energy: -135.86907824
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.39 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06253373 -0.01876012 -262.87521459 -0.01876012 -0.86983599 0.63D-01 0.17D+00 3.60
2 1 1 1.23075703 -0.93913449 -263.79558896 -0.92037437 0.00126761 0.14D-03 0.16D-03 25.40
3 1 1 1.23029578 -0.93981568 -263.79627015 -0.00068119 -0.00063125 0.20D-05 0.36D-06 47.35
4 1 1 1.23038246 -0.93984668 -263.79630115 -0.00003100 0.00001086 0.12D-07 0.80D-08 69.39
5 1 1 1.23038138 -0.93984640 -263.79630087 0.00000028 -0.00000409 0.21D-09 0.46D-10 93.05
6 1 1 1.23038184 -0.93984654 -263.79630101 -0.00000014 0.00000011 0.25D-11 0.99D-12 116.47
Energies without level shift correction:
6 1 1 1.23038184 -0.87073199 -263.72718645
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00406881 0.00176494
Space S -0.16150503 0.06166513
Space P -0.70515815 0.16695176
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.5%
S 6.5% 5.0%
P 0.2% 84.3% 0.7%
Initialization: 0.7%
Other: 1.0%
Total CPU: 116.5 seconds
=====================================
gnormi= 1.00176494 gnorms= 0.06166513 gnormp= 0.16695176 gnorm= 1.23038184
ecorri= -0.00406881 ecorrs= -0.16150503 ecorrp= -0.70515815 ecorr= -0.93984654
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9322645
22222222//022222\\ 0.1662633
222222222002222202 -0.1403288
222222220202222220 -0.1335139
2222222/20/22222\\ 0.1112032
2222222220022222/\ 0.0955969
2222222/\/\2222220 0.0928126
22222222/\022222/\ -0.0625287
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 0.00176494 -0.00406881 0.93106295
Singles 0.06166513 -0.16150501 -0.34864904
Pairs 0.16695176 -0.70515813 -1.52226045
Total 1.23038184 -0.87073194 -0.93984654
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.85645447
Nuclear energy 209.25154022
Kinetic energy 263.16561221
One electron energy -769.24142735
Two electron energy 296.19358613
Virial quotient -1.00239655
Correlation energy -0.93984654
!RSPT2 STATE 1.1 Energy -263.796301006413
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91582598
Dipole moment /Debye 0.00000000 0.00000000 -2.32764500
!RSPT expec <1.1|H|1.1> -263.640150422794
Correlation energy -0.96424524
!RSPT3 STATE 1.1 Energy -263.820699707298
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 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 * 1704.23 441.34 748.89 451.49 12.89 49.48 0.01
REAL TIME * 1731.75 SEC
DISK USED * 9.51 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Triplet
Number of electrons: 42
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 176 conf 384 CSFs
N elec internal: 20073 conf 72657 CSFs
N-1 el internal: 33431 conf 257581 CSFs
N-2 el internal: 18023 conf 273004 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: 10 ( 6 0 4 0 )
Number of active orbitals: 8 ( 1 4 1 2 )
Number of external orbitals: 344 ( 125 67 101 51 )
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: 17
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.66533566
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 257581
Number of internal configurations: 18048
Number of singly external configurations: 21732223
Number of doubly external configurations: 4851392
Total number of contracted configurations: 26601663
Total number of uncontracted configurations: 4285117751
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.25154022
Core energy: -322.06124051
Zeroth-order valence energy: -13.79270201
Zeroth-order total energy: -126.60240230
First-order energy: -136.06293336
Diagonal Coupling coefficients finished. Storage:10260827 words, CPU-Time: 0.56 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 812433 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 1.07420212 -0.02226064 -262.68759629 -0.02226064 -0.88505867 0.74D-01 0.17D+00 5.11
2 1 1 1.24376541 -0.96015543 -263.62549109 -0.93789480 0.00120331 0.19D-03 0.13D-03 44.01
3 1 1 1.24330389 -0.96081677 -263.62615242 -0.00066133 -0.00060202 0.20D-05 0.32D-06 81.27
4 1 1 1.24339644 -0.96084921 -263.62618486 -0.00003244 0.00000582 0.16D-07 0.64D-08 121.28
5 1 1 1.24339676 -0.96084935 -263.62618501 -0.00000014 -0.00000385 0.26D-09 0.41D-10 161.25
6 1 1 1.24339729 -0.96084950 -263.62618516 -0.00000016 0.00000004 0.37D-11 0.96D-12 201.27
Energies without level shift correction:
6 1 1 1.24339729 -0.88783032 -263.55316598
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00537412 0.00312802
Space S -0.18294054 0.07343712
Space P -0.69951566 0.16683215
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.4%
S 5.2% 6.7%
P 0.1% 84.8% 0.4%
Initialization: 0.5%
Other: 0.8%
Total CPU: 201.3 seconds
=====================================
gnormi= 1.00312802 gnorms= 0.07343712 gnormp= 0.16683215 gnorm= 1.24339729
ecorri= -0.00537412 ecorrs= -0.18294054 ecorrp= -0.69951566 ecorr= -0.96084950
Reference coefficients greater than 0.0500000
=============================================
222222222/02222/20 0.8579902
222222/2200222222/ -0.3012613
222222/2//0222222\ 0.1825488
2222222220/2222/20 -0.1304731
222222222/02222/02 -0.1056940
222222/2\/0222222/ -0.1038616
22222222//\2222/20 0.0888800
2222222220/2222//\ -0.0802477
222222/22//22222\0 -0.0772692
2222222/2202222/20 0.0666665
222222/222022222/0 -0.0631949
2222222/2//2222/\\ -0.0587308
222222220/22222/20 -0.0565475
22222222/002222/22 -0.0563854
22222222/\/2222/20 -0.0539156
222222/220022222/2 -0.0518756
2222222/2002222/22 -0.0509498
222222/\2/0222222/ 0.0505588
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 0.00312802 -0.00537411 0.94921724
Singles 0.07343712 -0.18294052 -0.39597278
Pairs 0.16683215 -0.69951564 -1.51409397
Total 1.24339729 -0.88783027 -0.96084950
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.66533566
Nuclear energy 209.25154022
Kinetic energy 263.26091054
One electron energy -769.01877102
Two electron energy 296.14104564
Virial quotient -1.00138750
Correlation energy -0.96084950
!RSPT2 STATE 1.4 Energy -263.626185162610
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.67726210
Dipole moment /Debye 0.00000000 0.00000000 -1.72131581
!RSPT expec <1.4|H|1.4> -263.452279945678
Correlation energy -0.97848437
!RSPT3 STATE 1.4 Energy -263.643820031961
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 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 * 2409.37 705.14 441.34 748.89 451.49 12.89 49.48 0.01
REAL TIME * 2443.39 SEC
DISK USED * 9.51 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -263.643820031961
RS3 RS3 RS3 RS3 MULTI
-263.64382003 -263.82069971 -263.64508071 -263.82091015 -262.66533566
**********************************************************************************************************************************
Molpro calculation terminated