1165 lines
49 KiB
Plaintext
1165 lines
49 KiB
Plaintext
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Working directory : /state/partition1/1192942/molpro.FYLH0ehidp/
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Global scratch directory : /state/partition1/1192942/molpro.FYLH0ehidp/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1192942/molpro.FYLH0ehidp/
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id : irsamc
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Nodes nprocs
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compute-13-1.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,streptocyanine, CASPT3(8,7)/aug-cc-pVTZ calculation of S0 and triplet 1B2 (valen
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memory,2000,m
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file,2,strepto_sa2cas7_avtz_3b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 0.80488833
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N 0.00000000 2.19423463 -0.33580561
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N 0.00000000 -2.19423463 -0.33580561
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H 0.00000000 0.00000000 2.84436959
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H 0.00000000 2.36978315 -2.23371976
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H 0.00000000 -2.36978315 -2.23371976
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H 0.00000000 3.79412648 0.69399206
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H 0.00000000 -3.79412648 0.69399206}
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BASIS=AVTZ
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INT
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{MULTI
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occ,7,2,5,1
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closed,5,0,3,0
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wf,24,1,0
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wf,24,3,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,24,1,0}
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{RS3,shift=0.3
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wf,24,3,2}
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{RS3,shift=0.3,ipea=0.25
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,24,3,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * streptocyanine, CASPT3(8,7)/aug-cc-pVTZ calculation of S0 and triplet
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64 bit serial version DATE: 13-Dec-21 TIME: 22:29:03
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 strepto_sa2cas7_avtz_3b2.wfu assigned. Implementation=df Size= 21.99 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 24.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.08739282 -0.64919832
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.01104240
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_HOMO = 1.40000000
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_EHOMO = -0.61517360
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_LUMO = 2.20000000
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_ELUMO = 0.00376243
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_ENERGY(1:2) = -149.59943517 -149.38413275
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -149.49178396
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_ENUC = 79.87835783
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2142.20000000
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_STATUS = 1.00000000
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_DATE = 19-Oct-21
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_LASTORB = MCSCF
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_PGROUP = C2v
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_TIME = 22:46:46
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.02899674 -0.02899674
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -0.10703437 -0.10703437
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_SYM_CATION = 4.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.19 SEC
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DISK USED * 33.47 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 0.804888330
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2 N 7.00 0.000000000 2.194234630 -0.335805610
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3 N 7.00 0.000000000 -2.194234630 -0.335805610
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4 H 1.00 0.000000000 0.000000000 2.844369590
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5 H 1.00 0.000000000 2.369783150 -2.233719760
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6 H 1.00 0.000000000 -2.369783150 -2.233719760
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7 H 1.00 0.000000000 3.794126480 0.693992060
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8 H 1.00 0.000000000 -3.794126480 0.693992060
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Bond lengths in Bohr (Angstrom)
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1-2 2.473024116 1-3 2.473024116 1-4 2.039481260 2-5 1.906015583 2-7 1.902665807
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( 1.308668004) ( 1.308668004) ( 1.079247005) ( 1.008620010) ( 1.006847385)
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3-6 1.906015583 3-8 1.902665807
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( 1.008620010) ( 1.006847385)
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Bond angles
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1-2-5 122.75266470 1-2-7 119.76385177 1-3-6 122.75266470 1-3-8 119.76385177
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2-1-3 125.06380160 2-1-4 117.46809920 3-1-4 117.46809920 5-2-7 117.48348353
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6-3-8 117.48348353
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NUCLEAR CHARGE: 25
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NUMBER OF PRIMITIVE AOS: 336
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NUMBER OF SYMMETRY AOS: 299
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NUMBER OF CONTRACTIONS: 253 ( 92A1 + 46B1 + 78B2 + 37A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 3 ( 2A1 + 0B1 + 1B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 17 ( 8A1 + 2B1 + 6B2 + 1A2 )
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NUCLEAR REPULSION ENERGY 79.87835783
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Eigenvalues of metric
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1 0.328E-04 0.490E-04 0.665E-04 0.114E-03 0.332E-03 0.372E-03 0.730E-03 0.105E-02
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2 0.170E-02 0.505E-02 0.565E-02 0.800E-02 0.105E-01 0.128E-01 0.154E-01 0.206E-01
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3 0.674E-04 0.887E-04 0.123E-03 0.384E-03 0.452E-03 0.591E-03 0.117E-02 0.146E-02
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4 0.295E-02 0.472E-02 0.942E-02 0.147E-01 0.189E-01 0.240E-01 0.445E-01 0.488E-01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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860.619 MB (compressed) written to integral file ( 65.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 132580286. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 9 SEGMENT LENGTH: 15998409 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 163675640. AND WROTE 131027627. INTEGRALS IN 381 RECORDS. CPU TIME: 2.51 SEC, REAL TIME: 3.37 SEC
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SORT2 READ 131027627. AND WROTE 132580286. INTEGRALS IN 3283 RECORDS. CPU TIME: 1.67 SEC, REAL TIME: 2.17 SEC
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FILE SIZES: FILE 1: 892.1 MBYTE, FILE 4: 1598.1 MBYTE, TOTAL: 2490.2 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 727.36 500 700 610 900 950 970 1002 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 11.21 11.09 0.01
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REAL TIME * 13.50 SEC
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DISK USED * 2.34 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 8 ( 5 0 3 0 )
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Number of active orbitals: 7 ( 2 2 2 1 )
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Number of external orbitals: 238 ( 85 44 73 36 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 136 (313 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=3
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Number of states: 1
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Number of CSFs: 150 (186 determinants, 735 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2142.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1100 ( 16 closed/active, 644 closed/virtual, 0 active/active, 440 active/virtual )
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Total number of variables: 1599
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 6 4 0 -149.49178396 -149.49178396 -0.00000000 0.00000000 0.00000000 0.00000000 0.13E-08 1.93
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.16E-10)
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Final energy: -149.49178396
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 2 1 s 0.99933
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2.1 2.00000 0.00000 1 1 s 1.00047
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3.1 2.00000 0.00000 2 2 s 0.75305 2 1 py 0.28105 5 1 s 0.46793 7 1 s 0.45525
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4.1 2.00000 0.00000 1 2 s 0.39584 1 1 pz 0.38595 2 1 pz 0.47958 4 1 s 0.50338
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4 3 s -0.32827 5 1 s -0.44077 7 1 s 0.29769
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5.1 2.00000 0.00000 1 2 s -0.39658 1 1 pz -0.33436 2 1 pz 0.45106 2 1 py 0.26093
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4 1 s -0.58641 4 3 s 0.31193 5 1 s -0.40297 7 1 s 0.52091
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6.1 1.00000 0.00000 1 2 s 0.55102 1 1 pz -0.45997 2 2 s 0.33142 2 1 pz 0.28018
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2 1 py -0.54731
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7.1 1.00000 0.00000 1 2 s 1.14016 1 1 pz -0.79106 2 2 s -0.83193 2 1 pz -0.45028
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2 1 py 1.04773 4 2 s 0.31767 4 3 s 0.42213 7 3 s -0.35622
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1.2 1.00000 0.00000 1 1 px 0.53423 2 1 px 0.67673
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2.2 1.00000 0.00000 1 1 px 0.83108 2 1 px -0.72829
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1.3 2.00000 0.00000 2 1 s 0.99933
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2.3 2.00000 0.00000 2 2 s 0.76662 2 1 py 0.29735 5 1 s 0.45735 7 1 s 0.48847
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3.3 2.00000 0.00000 2 1 py 0.32725 2 1 pz 0.66306 5 1 s -0.61496 7 1 s 0.59171
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4.3 1.00000 0.00000 1 1 py -0.64691 2 2 s -0.40834 2 1 py 0.64040 2 1 pz -0.28386
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5.3 1.00000 0.00000 1 1 py 1.53143 2 2 s -0.84197 2 1 py 0.99648 2 1 pz -0.52445
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5 3 s -0.37640
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1.4 1.00000 0.00000 2 1 px 0.93418
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CI Coefficients of symmetry 1
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=============================
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20 20 20 2 0.97777307
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20 22 20 0 -0.10288616
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20 02 20 2 -0.07344201
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Energy: -149.59943517
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CI Coefficients of symmetry 3
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=============================
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20 2a 20 a 0.98644691
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2a aa b0 2 -0.06151211
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2b aa a0 2 0.05353847
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Energy: -149.38413275
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -149.599435170708
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Nuclear energy 79.87835783
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Kinetic energy 149.51227617
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One electron energy -353.92656304
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Two electron energy 124.44877004
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Virial ratio 2.00058296
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.08739282
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Dipole moment /Debye 0.00000000 0.00000000 -0.22213040
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Results for state 1.3
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=====================
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!MCSCF STATE 1.3 Energy -149.384132753404
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Nuclear energy 79.87835783
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Kinetic energy 149.79850124
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One electron energy -353.71434756
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Two electron energy 124.45185698
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Virial ratio 1.99723383
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!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.64919832
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Dipole moment /Debye 0.00000000 0.00000000 -1.65009753
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State-averaged charge density matrix saved on record 2142.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMZ|1.1> -0.087392822703 au = -0.222130398889 Debye
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!MCSCF expec <1.3|DMZ|1.3> -0.649198316073 au = -1.650097530283 Debye
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -15.84796 2 1 s 0.99933
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2.1 2.00000 -11.49202 1 1 s 1.00047
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3.1 2.00000 -1.35239 2 2 s 0.75305 2 1 py 0.28105 5 1 s 0.46793 7 1 s 0.45525
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4.1 2.00000 -1.03612 1 2 s 0.39584 1 1 pz 0.38595 2 1 pz 0.47958 4 1 s 0.50338
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4 3 s -0.32827 5 1 s -0.44077 7 1 s 0.29769
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5.1 2.00000 -0.89655 1 2 s -0.39658 1 1 pz -0.33436 2 1 pz 0.45106 2 1 py 0.26093
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4 1 s -0.58641 4 3 s 0.31193 5 1 s -0.40297 7 1 s 0.52091
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6.1 1.98465 -1.17367 1 2 s 0.54883 1 1 pz -0.45845 2 2 s 0.33302 2 1 pz 0.28104
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2 1 py -0.54932
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7.1 0.02219 0.56487 1 2 s 1.14122 1 1 pz -0.79194 2 2 s -0.83129 2 1 pz -0.44975
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2 1 py 1.04667 4 2 s 0.31769 4 3 s 0.42235 7 3 s -0.35612
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1.2 1.98062 -0.77330 1 1 px 0.50310 2 1 px 0.70322
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2.2 0.52863 -0.11790 1 1 px 0.85028 2 1 px -0.70274
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1.3 2.00000 -15.84798 2 1 s 0.99933
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2.3 2.00000 -1.33346 2 2 s 0.76662 2 1 py 0.29735 5 1 s 0.45735 7 1 s 0.48847
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3.3 2.00000 -0.93732 2 1 py 0.32725 2 1 pz 0.66306 5 1 s -0.61496 7 1 s 0.59171
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4.3 1.97880 -1.04179 1 1 py -0.64501 2 2 s -0.40939 2 1 py 0.64163 2 1 pz -0.28451
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5.3 0.01531 0.76870 1 1 py 1.53223 2 2 s -0.84146 2 1 py 0.99568 2 1 pz -0.52409
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5 3 s -0.37633
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1.4 1.48979 -0.57269 2 1 px 0.93418
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Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
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Reoptimze the CI vectors with pseudo canonical orbitals
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CI Coefficients of symmetry 1
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=============================
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20 20 20 2 0.97603050
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20 22 20 0 -0.10292757
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20 02 20 2 -0.07184489
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Energy: -149.59943517
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CI Coefficients of symmetry 3
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=============================
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20 2a 20 a 0.98582773
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2a aa b0 2 -0.06151504
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2b aa a0 2 0.05353944
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Energy: -149.38413275
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 750.74 500 700 610 900 950 970 1002 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
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|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 14.81 3.60 11.09 0.01
|
|
REAL TIME * 17.35 SEC
|
|
DISK USED * 2.34 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: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 99 conf 136 CSFs
|
|
N elec internal: 4102 conf 7980 CSFs
|
|
N-1 el internal: 6048 conf 20184 CSFs
|
|
N-2 el internal: 3627 conf 18588 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: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 2 2 1 )
|
|
Number of external orbitals: 238 ( 85 44 73 36 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.00 sec, npass= 1 Memory used: 1.53 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -149.59943517
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 20184
|
|
|
|
Number of internal configurations: 2070
|
|
Number of singly external configurations: 1213878
|
|
Number of doubly external configurations: 1048598
|
|
Total number of contracted configurations: 2264546
|
|
Total number of uncontracted configurations: 139591308
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.24D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 79.87835783
|
|
Core energy: -154.85922910
|
|
Zeroth-order valence energy: -18.28328322
|
|
Zeroth-order total energy: -93.26415449
|
|
First-order energy: -56.33528068
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1132539 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 305843 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 1.02980473 -0.00894142 -149.60837659 -0.00894142 -0.46848781 0.30D-01 0.81D-01 1.69
|
|
2 1 1 1.11189975 -0.50421302 -150.10364819 -0.49527160 -0.00060956 0.30D-03 0.22D-03 2.26
|
|
3 1 1 1.11245318 -0.50636752 -150.10580269 -0.00215450 -0.00137809 0.11D-04 0.33D-05 2.83
|
|
4 1 1 1.11271200 -0.50649680 -150.10593197 -0.00012928 -0.00000312 0.34D-06 0.16D-06 3.40
|
|
5 1 1 1.11275526 -0.50651169 -150.10594687 -0.00001489 -0.00003659 0.17D-07 0.59D-08 3.97
|
|
6 1 1 1.11276205 -0.50651391 -150.10594908 -0.00000221 -0.00000036 0.82D-09 0.31D-09 4.55
|
|
7 1 1 1.11276381 -0.50651436 -150.10594953 -0.00000045 -0.00000132 0.48D-10 0.16D-10 5.12
|
|
8 1 1 1.11276409 -0.50651441 -150.10594958 -0.00000005 -0.00000003 0.29D-11 0.10D-11 5.69
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11276409 -0.47268518 -150.07212035
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00354663 0.00140797
|
|
Space S -0.09946027 0.03035446
|
|
Space P -0.36967828 0.08100165
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 11.1% 7.9%
|
|
P 0.2% 45.9% 3.2%
|
|
|
|
Initialization: 27.1%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 5.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00140797 gnorms= 0.03035446 gnormp= 0.08100165 gnorm= 1.11276409
|
|
ecorri= -0.00354663 ecorrs= -0.09946027 ecorrp= -0.36967828 ecorr= -0.50651441
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202022202 0.9760305
|
|
222202222200 -0.1029275
|
|
222200222202 -0.0718449
|
|
22220/\22/\2 0.0613294
|
|
22220/\22202 0.0579568
|
|
2222/2/22\0\ -0.0558782
|
|
222/\/\22202 -0.0529775
|
|
|
|
|
|
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 0.00140797 -0.00354661 0.49891341
|
|
Singles 0.03035446 -0.09946022 -0.21315687
|
|
Pairs 0.08100165 -0.36967825 -0.79227095
|
|
Total 1.11276409 -0.47268508 -0.50651441
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -149.59943517
|
|
Nuclear energy 79.87835783
|
|
Kinetic energy 149.81076215
|
|
One electron energy -353.61231447
|
|
Two electron energy 123.62800707
|
|
Virial quotient -1.00197040
|
|
Correlation energy -0.50651441
|
|
!RSPT2 STATE 1.1 Energy -150.105949577856
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.11646778
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.29603158
|
|
|
|
!RSPT expec <1.1|H|1.1> -150.073038821324
|
|
|
|
Correlation energy -0.52700915
|
|
!RSPT3 STATE 1.1 Energy -150.126444322017
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 750.74 500 700 610 900 950 970 1002 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 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 30.78 15.97 3.60 11.09 0.01
|
|
REAL TIME * 34.04 SEC
|
|
DISK USED * 2.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Triplet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 86 conf 150 CSFs
|
|
N elec internal: 3962 conf 11718 CSFs
|
|
N-1 el internal: 5878 conf 34456 CSFs
|
|
N-2 el internal: 3310 conf 34174 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: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 2 2 1 )
|
|
Number of external orbitals: 238 ( 85 44 73 36 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -149.38413275
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 34456
|
|
|
|
Number of internal configurations: 2958
|
|
Number of singly external configurations: 2067345
|
|
Number of doubly external configurations: 1048598
|
|
Total number of contracted configurations: 3118901
|
|
Total number of uncontracted configurations: 256366381
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 79.87835783
|
|
Core energy: -154.85922910
|
|
Zeroth-order valence energy: -17.69529491
|
|
Zeroth-order total energy: -92.67616618
|
|
First-order energy: -56.70796657
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1286810 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 393838 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 1.04275978 -0.01282793 -149.39696069 -0.01282793 -0.48473149 0.43D-01 0.82D-01 0.29
|
|
2 1 1 1.12659925 -0.52683451 -149.91096726 -0.51400657 -0.00082348 0.45D-03 0.24D-03 1.25
|
|
3 1 1 1.12825030 -0.52963815 -149.91377090 -0.00280364 -0.00159282 0.15D-04 0.40D-05 2.20
|
|
4 1 1 1.12856424 -0.52979417 -149.91392692 -0.00015602 -0.00000334 0.51D-06 0.23D-06 3.16
|
|
5 1 1 1.12862346 -0.52981431 -149.91394707 -0.00002015 -0.00004422 0.27D-07 0.78D-08 4.10
|
|
6 1 1 1.12863232 -0.52981704 -149.91394979 -0.00000273 -0.00000038 0.14D-08 0.53D-09 5.05
|
|
7 1 1 1.12863473 -0.52981779 -149.91395054 -0.00000075 -0.00000167 0.84D-10 0.25D-10 6.01
|
|
8 1 1 1.12863510 -0.52981788 -149.91395063 -0.00000008 -0.00000003 0.53D-11 0.19D-11 6.97
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.12863510 -0.49122735 -149.87536010
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00377081 0.00182065
|
|
Space S -0.11921108 0.04375035
|
|
Space P -0.36824546 0.08306411
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 13.6% 15.2%
|
|
P 0.1% 62.0% 2.7%
|
|
|
|
Initialization: 1.4%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 7.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00182065 gnorms= 0.04375035 gnormp= 0.08306411 gnorm= 1.12863510
|
|
ecorri= -0.00377081 ecorrs= -0.11921108 ecorrp= -0.36824546 ecorr= -0.52981788
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202/2220/ 0.9858277
|
|
2222///22\02 -0.0710315
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00182065 -0.00377080 0.52168366
|
|
Singles 0.04375035 -0.11921100 -0.25715238
|
|
Pairs 0.08306411 -0.36824541 -0.79434916
|
|
Total 1.12863510 -0.49122721 -0.52981788
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -149.38413275
|
|
Nuclear energy 79.87835783
|
|
Kinetic energy 150.15677135
|
|
One electron energy -353.42082012
|
|
Two electron energy 123.62851166
|
|
Virial quotient -0.99838289
|
|
Correlation energy -0.52981788
|
|
!RSPT2 STATE 1.3 Energy -149.913950628606
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.61496110
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.56307521
|
|
|
|
!RSPT expec <1.3|H|1.3> -149.862959015836
|
|
|
|
Correlation energy -0.54042015
|
|
!RSPT3 STATE 1.3 Energy -149.924552903038
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 750.74 500 700 610 900 950 970 1002 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 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 53.95 23.17 15.97 3.60 11.09 0.01
|
|
REAL TIME * 58.04 SEC
|
|
DISK USED * 2.34 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: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 99 conf 136 CSFs
|
|
N elec internal: 4102 conf 7980 CSFs
|
|
N-1 el internal: 6048 conf 20184 CSFs
|
|
N-2 el internal: 3627 conf 18588 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: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 2 2 1 )
|
|
Number of external orbitals: 238 ( 85 44 73 36 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -149.59943517
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 20184
|
|
|
|
Number of internal configurations: 2070
|
|
Number of singly external configurations: 1213878
|
|
Number of doubly external configurations: 1048598
|
|
Total number of contracted configurations: 2264546
|
|
Total number of uncontracted configurations: 139591308
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.24D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 79.87835783
|
|
Core energy: -154.85922910
|
|
Zeroth-order valence energy: -13.82758277
|
|
Zeroth-order total energy: -88.80845404
|
|
First-order energy: -60.79098113
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1132539 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 305843 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 1.02881591 -0.00864477 -149.60807994 -0.00864477 -0.46704195 0.29D-01 0.81D-01 0.23
|
|
2 1 1 1.11074541 -0.50249895 -150.10193412 -0.49385418 -0.00067922 0.28D-03 0.21D-03 0.81
|
|
3 1 1 1.11128206 -0.50460931 -150.10404448 -0.00211036 -0.00134702 0.99D-05 0.32D-05 1.38
|
|
4 1 1 1.11153880 -0.50473636 -150.10417153 -0.00012705 -0.00000662 0.30D-06 0.16D-06 1.95
|
|
5 1 1 1.11158071 -0.50475076 -150.10418593 -0.00001440 -0.00003520 0.15D-07 0.56D-08 2.53
|
|
6 1 1 1.11158747 -0.50475296 -150.10418813 -0.00000220 -0.00000054 0.70D-09 0.29D-09 3.10
|
|
7 1 1 1.11158916 -0.50475339 -150.10418856 -0.00000043 -0.00000125 0.40D-10 0.15D-10 3.67
|
|
8 1 1 1.11158943 -0.50475344 -150.10418861 -0.00000005 -0.00000004 0.24D-11 0.93D-12 4.24
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11158943 -0.47127661 -150.07071178
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
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Space I -0.00350653 0.00137072
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Space S -0.09851361 0.02946919
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Space P -0.36925647 0.08074952
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=====================================
|
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Analysis of CPU times by interactions
|
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=====================================
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I S P
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|
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I 1.9%
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S 15.6% 10.6%
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P 0.5% 61.3% 4.2%
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|
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Initialization: 1.9%
|
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Other: 4.0%
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|
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Total CPU: 4.2 seconds
|
|
=====================================
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gnormi= 1.00137072 gnorms= 0.02946919 gnormp= 0.08074952 gnorm= 1.11158943
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ecorri= -0.00350653 ecorrs= -0.09851361 ecorrp= -0.36925647 ecorr= -0.50475344
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|
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Reference coefficients greater than 0.0500000
|
|
=============================================
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222202022202 0.9760305
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222202222200 -0.1029275
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222200222202 -0.0718449
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22220/\22/\2 0.0613294
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22220/\22202 0.0579568
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2222/2/22\0\ -0.0558782
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222/\/\22202 -0.0529775
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|
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RESULTS FOR STATE 1.1
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=====================
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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Energy contributions of configuration classes
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|
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CLASS SQ.NORM ECORR1 ECORR2
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals 0.00137072 -0.00350652 0.49724211
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Singles 0.02946919 -0.09851356 -0.21102287
|
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Pairs 0.08074952 -0.36925643 -0.79097269
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Total 1.11158943 -0.47127651 -0.50475344
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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|
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Reference energy -149.59943517
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Nuclear energy 79.87835783
|
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Kinetic energy 149.81453011
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One electron energy -353.61636598
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Two electron energy 123.63381954
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Virial quotient -1.00193345
|
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Correlation energy -0.50475344
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!RSPT2 STATE 1.1 Energy -150.104188610180
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Properties without orbital relaxation:
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|
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!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.11107385
|
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Dipole moment /Debye 0.00000000 0.00000000 -0.28232157
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!RSPT expec <1.1|H|1.1> -150.073412305444
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Correlation energy -0.52686799
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|
!RSPT3 STATE 1.1 Energy -150.126303161129
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|
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 750.74 500 700 610 900 950 970 1002 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
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1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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2 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
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2142
|
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MCSCF
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|
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PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
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CPU TIMES * 68.49 14.54 23.17 15.97 3.60 11.09 0.01
|
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REAL TIME * 73.17 SEC
|
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DISK USED * 2.34 GB
|
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**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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IPEA shift= 0.25
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|
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Level shift= 0.30
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|
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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|
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Number of optimized states: 1 Roots: 1
|
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Number of reference states: 1 Roots: 1
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Reference symmetry: 3 Triplet
|
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Number of electrons: 24
|
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Maximum number of shells: 5
|
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Maximum number of spin couplings: 90
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|
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Reference space: 86 conf 150 CSFs
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N elec internal: 3962 conf 11718 CSFs
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N-1 el internal: 5878 conf 34456 CSFs
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N-2 el internal: 3310 conf 34174 CSFs
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|
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Number of electrons in valence space: 18
|
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Maximum number of open shell orbitals in reference space: 6
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Maximum number of open shell orbitals in internal spaces: 10
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|
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Number of core orbitals: 3 ( 2 0 1 0 )
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Number of closed-shell orbitals: 5 ( 3 0 2 0 )
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Number of active orbitals: 7 ( 2 2 2 1 )
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Number of external orbitals: 238 ( 85 44 73 36 )
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|
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
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Coulomb and exchange operators available. No transformation done.
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|
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Number of p-space configurations: 2
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|
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Reference wavefunction optimized for reference space (refopt=1)
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|
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State Reference Energy
|
|
1 -149.38413275
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02
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Number of N-2 electron functions: 144
|
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Number of N-1 electron functions: 34456
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|
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Number of internal configurations: 2958
|
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Number of singly external configurations: 2067345
|
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Number of doubly external configurations: 1048598
|
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Total number of contracted configurations: 3118901
|
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Total number of uncontracted configurations: 256366381
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|
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Weight factors for SA-density in H0: 1.000000
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|
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FIMAX= 0.23D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 79.87835783
|
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Core energy: -154.85922910
|
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Zeroth-order valence energy: -13.46718168
|
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Zeroth-order total energy: -88.44805296
|
|
First-order energy: -60.93607980
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|
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Diagonal Coupling coefficients finished. Storage: 1286810 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 393838 words, CPU-time: 0.00 seconds.
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|
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A level shift of 0.30 is applied.
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|
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
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1 1 1 1.03635280 -0.01090584 -149.39503859 -0.01090584 -0.47608616 0.36D-01 0.81D-01 0.29
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2 1 1 1.11829797 -0.51563392 -149.89976668 -0.50472808 -0.00090311 0.35D-03 0.22D-03 1.25
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3 1 1 1.11976196 -0.51819931 -149.90233207 -0.00256539 -0.00145947 0.12D-04 0.36D-05 2.20
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4 1 1 1.12004950 -0.51834044 -149.90247320 -0.00014113 -0.00000882 0.36D-06 0.18D-06 3.16
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5 1 1 1.12010003 -0.51835762 -149.90249037 -0.00001718 -0.00003861 0.18D-07 0.63D-08 4.12
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6 1 1 1.12010783 -0.51836013 -149.90249288 -0.00000251 -0.00000064 0.83D-09 0.37D-09 5.08
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7 1 1 1.12010981 -0.51836064 -149.90249340 -0.00000051 -0.00000138 0.49D-10 0.18D-10 6.04
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8 1 1 1.12011013 -0.51836071 -149.90249346 -0.00000006 -0.00000005 0.29D-11 0.12D-11 7.00
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|
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Energies without level shift correction:
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|
|
|
8 1 1 1.12011013 -0.48232767 -149.86646042
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|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00351226 0.00153156
|
|
Space S -0.11344438 0.03733579
|
|
Space P -0.36537103 0.08124279
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 13.9% 15.3%
|
|
P 0.3% 62.1% 2.4%
|
|
|
|
Initialization: 1.4%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 7.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00153156 gnorms= 0.03733579 gnormp= 0.08124279 gnorm= 1.12011013
|
|
ecorri= -0.00351226 ecorrs= -0.11344438 ecorrp= -0.36537103 ecorr= -0.51836071
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202/2220/ 0.9858277
|
|
2222///22\02 -0.0710315
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00153156 -0.00351224 0.51081131
|
|
Singles 0.03733579 -0.11344432 -0.24383878
|
|
Pairs 0.08124279 -0.36537099 -0.78533324
|
|
Total 1.12011013 -0.48232756 -0.51836071
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -149.38413275
|
|
Nuclear energy 79.87835783
|
|
Kinetic energy 150.15031183
|
|
One electron energy -353.43568973
|
|
Two electron energy 123.65483845
|
|
Virial quotient -0.99834953
|
|
Correlation energy -0.51836071
|
|
!RSPT2 STATE 1.3 Energy -149.902493458813
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.62065028
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.57753566
|
|
|
|
!RSPT expec <1.3|H|1.3> -149.864869979774
|
|
|
|
Correlation energy -0.53847866
|
|
!RSPT3 STATE 1.3 Energy -149.922611411744
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 750.74 500 700 610 900 950 970 1002 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 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 91.73 23.24 14.54 23.17 15.97 3.60 11.09 0.01
|
|
REAL TIME * 97.23 SEC
|
|
DISK USED * 2.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -149.922611411744
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-149.92261141 -150.12630316 -149.92455290 -150.12644432 -149.38413275
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|