1184 lines
50 KiB
Plaintext
1184 lines
50 KiB
Plaintext
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Working directory : /state/partition2/1192228/molpro.Q9HJoDh7du/
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Global scratch directory : /state/partition2/1192228/molpro.Q9HJoDh7du/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1192228/molpro.Q9HJoDh7du/
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id : irsamc
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Nodes nprocs
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compute-14-5.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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***,cyclopropene, CASPT3(8,8)/aug-cc-pVTZ 1A1, 1B1 calculation
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memory,2000,m
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file,2,cyclopropene_cas8_avtz_1b1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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7
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -1.66820880
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C 0.00000000 1.22523906 0.90681419
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C 0.00000000 -1.22523906 0.90681419
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H 1.72255446 0.00000000 -2.77881149
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H -1.72255446 0.00000000 -2.77881149
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H 0.00000000 2.97844519 1.92076771
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H 0.00000000 -2.97844519 1.92076771}
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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,4,1,2,0
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wf,22,1,0
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wf,22,2,0
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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,22,1,0}
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{RS3,shift=0.3
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wf,22,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,22,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,22,2,0}
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Commands initialized (810), CPU time= 0.01 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 * cyclopropene, CASPT3(8,8)/aug-cc-pVTZ 1A1, 1B1 calculation
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64 bit serial version DATE: 08-Dec-21 TIME: 11:27:25
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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 cyclopropene_cas8_avtz_1b1.wfu assigned. Implementation=df Size= 21.84 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 = 22.00000000
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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) = 0.24416947 -0.64479810
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.20421601
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_HOMO = 2.20000000
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_EHOMO = -0.30521644
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_LUMO = 1.40000000
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_ELUMO = 0.32331136
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_ENERGY(1:2) = -115.95856426 -115.68352603
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -115.82104514
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_ENUC = 63.86106431
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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 = 06-Oct-21
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_LASTORB = MCSCF
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_PGROUP = C2v
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_TIME = 16:29:08
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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) = 3.65168056 3.65168056
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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) = -0.84357008 -0.84357008
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_SYM_CATION = 2.00000000
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_TRDMX = -0.24604543
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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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 21.84 500 610 700 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 * 0.13 0.01
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REAL TIME * 0.21 SEC
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DISK USED * 33.32 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 H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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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 -1.668208800
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2 C 6.00 0.000000000 1.225239060 0.906814190
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3 C 6.00 0.000000000 -1.225239060 0.906814190
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4 H 1.00 1.722554460 0.000000000 -2.778811490
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5 H 1.00 -1.722554460 0.000000000 -2.778811490
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6 H 1.00 0.000000000 2.978445190 1.920767710
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7 H 1.00 0.000000000 -2.978445190 1.920767710
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Bond lengths in Bohr (Angstrom)
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1-2 2.851658141 1-3 2.851658141 1-4 2.049544389 1-5 2.049544389 2-3 2.450478120
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( 1.509032502) ( 1.509032502) ( 1.084572183) ( 1.084572183) ( 1.296737177)
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2-6 2.025298367 3-7 2.025298367
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( 1.071741741) ( 1.071741741)
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Bond angles
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1-2-3 64.55411256 1-2-6 145.48850474 1-3-2 64.55411256 1-3-7 145.48850474
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2-1-3 50.89177488 2-1-4 119.29531035 2-1-5 119.29531035 2-3-7 149.95738270
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3-1-4 119.29531035 3-1-5 119.29531035 3-2-6 149.95738270 4-1-5 114.37687323
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NUCLEAR CHARGE: 22
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NUMBER OF PRIMITIVE AOS: 309
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NUMBER OF SYMMETRY AOS: 274
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NUMBER OF CONTRACTIONS: 230 ( 81A1 + 50B1 + 64B2 + 35A2 )
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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: 16 ( 7A1 + 3B1 + 5B2 + 1A2 )
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NUCLEAR REPULSION ENERGY 63.86106431
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Eigenvalues of metric
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1 0.275E-04 0.477E-04 0.641E-04 0.137E-03 0.602E-03 0.883E-03 0.949E-03 0.103E-02
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2 0.922E-04 0.542E-03 0.715E-03 0.269E-02 0.352E-02 0.445E-02 0.610E-02 0.686E-02
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3 0.134E-04 0.158E-04 0.911E-04 0.241E-03 0.428E-03 0.919E-03 0.114E-02 0.141E-02
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4 0.530E-03 0.190E-02 0.413E-02 0.537E-02 0.838E-02 0.106E-01 0.119E-01 0.269E-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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592.445 MB (compressed) written to integral file ( 64.4%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 89908141. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995515 RECORD LENGTH: 524288
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Memory used in sort: 16.55 MW
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SORT1 READ 115011345. AND WROTE 88425028. INTEGRALS IN 255 RECORDS. CPU TIME: 1.90 SEC, REAL TIME: 2.95 SEC
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SORT2 READ 88425028. AND WROTE 89908141. INTEGRALS IN 2260 RECORDS. CPU TIME: 1.68 SEC, REAL TIME: 2.23 SEC
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FILE SIZES: FILE 1: 623.7 MBYTE, FILE 4: 1069.6 MBYTE, TOTAL: 1693.3 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 19 490.16 500 700 610 900 950 970 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 21.84 500 610 700 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 * 8.64 8.51 0.01
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REAL TIME * 12.33 SEC
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DISK USED * 1.60 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: 7 ( 4 1 2 0 )
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Number of active orbitals: 8 ( 3 1 3 1 )
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Number of external orbitals: 215 ( 74 48 59 34 )
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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: 480 (1268 determinants, 4900 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 420 (1200 determinants, 4900 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: 962 ( 19 closed/active, 462 closed/virtual, 0 active/active, 481 active/virtual )
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Total number of variables: 3430
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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 13 36 0 -115.82104514 -115.82104514 -0.00000000 0.00003510 0.00000000 0.00000001 0.18E-07 1.23
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.38E-08)
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Final energy: -115.82104514
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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 1 1 s 1.00035
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2.1 2.00000 0.00000 2 1 s 0.99993
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3.1 2.00000 0.00000 1 2 s 0.65583 1 1 pz -0.30346 4 1 s 0.65492 4 3 s -0.30790
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6 1 s 0.27599
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4.1 2.00000 0.00000 1 2 s 0.27313 2 2 s -0.55715 2 1 py -0.38148 4 1 s 0.30243
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6 1 s -0.69970 6 3 s 0.31955
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5.1 1.00000 0.00000 1 1 pz -0.25250 2 2 s -0.65337 2 4 s 0.32947 2 1 py 0.75252
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6.1 1.00000 0.00000 1 2 s -0.33449 1 1 pz -0.49341 2 1 pz 0.69831 2 1 py -0.34634
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7.1 1.00000 0.00000 1 2 s -0.89738 1 4 s -0.48092 1 5 s -0.31769 1 1 pz -1.09377
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1 3 pz -0.46233 2 2 s 0.60275 2 4 s 0.93935 2 5 s 0.28475
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2 1 pz -1.00893 4 2 s -0.27172 4 3 s -0.56525
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1.2 2.00000 0.00000 1 1 px 0.68229 4 1 s 0.86665 4 3 s -0.37940
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2.2 1.00000 0.00000 2 1 px 0.85946
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1.3 2.00000 0.00000 2 1 s 1.00059
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2.3 2.00000 0.00000 2 2 s 0.67162 2 4 s 0.33537 2 1 py 0.38517 6 1 s 0.72463
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6 3 s -0.30981
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3.3 1.00000 0.00000 1 1 py 0.71208 2 1 pz -0.53985 6 1 s -0.35936
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4.3 1.00000 0.00000 1 1 py 0.95334 2 5 s -0.46094 2 1 py -0.45004 2 1 pz 1.19325
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5.3 1.00000 0.00000 1 1 py -0.41969 2 2 s 1.46334 2 1 py -1.45974 2 2 py -0.40484
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2 2 d1- -0.29438 6 1 s -0.35711 6 2 s 0.51913 6 3 s 0.33350
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6 2 py -0.25299
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1.4 1.00000 0.00000 2 1 px 0.98422 2 3 px 0.25325
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CI Coefficients of symmetry 1
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=============================
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220 2 200 0 0.96145035
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220 0 200 2 -0.15903471
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220 2 020 0 -0.07582491
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220 2 ab0 0 -0.05146739
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220 2 ba0 0 0.05146739
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Energy: -115.95856426
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CI Coefficients of symmetry 2
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=============================
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220 2 b00 a -0.68624051
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220 2 a00 b 0.68624051
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2b0 a 200 2 -0.08360058
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2a0 b 200 2 0.08360058
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220 2 0a0 b 0.07337425
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220 2 0b0 a -0.07337425
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Energy: -115.68352603
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -115.958564255479
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Nuclear energy 63.86106431
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Kinetic energy 115.98895301
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One electron energy -281.70591736
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Two electron energy 101.88628880
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Virial ratio 1.99973800
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.24416948
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Dipole moment /Debye 0.00000000 0.00000000 0.62061691
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -115.683526030034
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Nuclear energy 63.86106431
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Kinetic energy 116.05375184
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One electron energy -280.85008129
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Two electron energy 101.30549095
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Virial ratio 1.99680988
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!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.64479810
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Dipole moment /Debye 0.00000000 0.00000000 -1.63891329
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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> 0.244169479603 au = 0.620616913642 Debye
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!MCSCF expec <1.2|DMZ|1.2> -0.644798096876 au = -1.638913288656 Debye
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Transition values: (only non-zero values with the ground state are shown)
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!MCSCF trans <1.1|DMX|1.2> -0.246045431549 au = -0.625385107884 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 -11.26814 1 1 s 1.00035
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2.1 2.00000 -11.20825 2 1 s 0.99993
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3.1 2.00000 -0.87022 1 2 s 0.65583 1 1 pz -0.30346 4 1 s 0.65492 4 3 s -0.30790
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6 1 s 0.27599
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4.1 2.00000 -0.75731 1 2 s 0.27313 2 2 s -0.55715 2 1 py -0.38148 4 1 s 0.30243
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6 1 s -0.69970 6 3 s 0.31955
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5.1 1.98338 -0.98638 1 1 pz -0.38934 2 2 s -0.60894 2 4 s 0.34040 2 1 py 0.61458
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6.1 1.96499 -0.51814 1 2 s -0.27772 1 1 pz -0.39776 2 1 pz 0.65267 2 1 py -0.55554
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7.1 0.02018 0.66884 1 2 s -0.89659 1 4 s -0.48096 1 5 s -0.31771 1 1 pz -1.09259
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1 3 pz -0.46228 2 2 s 0.60275 2 4 s 0.93910 2 5 s 0.28471
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2 1 pz -1.01055 4 2 s -0.27165 4 3 s -0.56503
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1.2 2.00000 -0.59208 1 1 px 0.68229 4 1 s 0.86665 4 3 s -0.37940
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2.2 1.95233 -0.38204 2 1 px 0.85946
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1.3 2.00000 -11.20656 2 1 s 1.00059
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2.3 2.00000 -0.74868 2 2 s 0.67162 2 4 s 0.33537 2 1 py 0.38517 6 1 s 0.72463
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6 3 s -0.30981
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3.3 1.48403 -0.34155 1 1 py 0.70234 2 1 pz -0.54816 6 1 s -0.36202
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4.3 0.03379 0.49458 1 1 py 1.00904 2 2 s -0.31812 2 5 s -0.44720 2 1 pz 1.15545
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5.3 0.01682 0.93290 1 1 py -0.28391 2 2 s 1.43177 2 1 py -1.50837 2 1 pz 0.31988
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2 2 py -0.40922 2 2 d1- -0.30384 6 1 s -0.33979 6 2 s 0.50945
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6 3 s 0.34620 6 2 py -0.25281
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1.4 0.54448 0.09366 2 1 px 0.98422 2 3 px 0.25325
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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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220 2 200 0 0.96216992
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220 0 200 2 -0.15918533
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220 2 020 0 -0.08183791
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|
Energy: -115.95856426
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
220 2 a00 b 0.68563843
|
|
220 2 b00 a -0.68563843
|
|
220 2 0a0 b 0.08115656
|
|
220 2 0b0 a -0.08115656
|
|
2b0 a 200 2 -0.07668131
|
|
2a0 b 200 2 0.07668131
|
|
|
|
Energy: -115.68352603
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 10.66 2.01 8.51 0.01
|
|
REAL TIME * 14.68 SEC
|
|
DISK USED * 1.60 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: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 311 conf 480 CSFs
|
|
N elec internal: 13011 conf 32004 CSFs
|
|
N-1 el internal: 14764 conf 60528 CSFs
|
|
N-2 el internal: 7622 conf 46336 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 1 1 0 )
|
|
Number of active orbitals: 8 ( 3 1 3 1 )
|
|
Number of external orbitals: 215 ( 74 48 59 34 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.69 sec, npass= 1 Memory used: 1.23 MW
|
|
|
|
|
|
Number of p-space configurations: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -115.95856426
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 60528
|
|
|
|
Number of internal configurations: 8172
|
|
Number of singly external configurations: 3269786
|
|
Number of doubly external configurations: 845465
|
|
Total number of contracted configurations: 4123423
|
|
Total number of uncontracted configurations: 272976812
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 63.86106431
|
|
Core energy: -126.85618426
|
|
Zeroth-order valence energy: -10.22534599
|
|
Zeroth-order total energy: -73.22046594
|
|
First-order energy: -42.73809831
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3036517 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 646728 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 1.03292451 -0.00987735 -115.96844161 -0.00987735 -0.36355621 0.33D-01 0.67D-01 2.01
|
|
2 1 1 1.10204749 -0.39855130 -116.35711556 -0.38867395 -0.00072190 0.46D-03 0.32D-03 4.05
|
|
3 1 1 1.10272293 -0.40103273 -116.35959699 -0.00248143 -0.00151476 0.17D-04 0.50D-05 6.08
|
|
4 1 1 1.10307978 -0.40119745 -116.35976171 -0.00016472 0.00001736 0.52D-06 0.24D-06 8.10
|
|
5 1 1 1.10313546 -0.40121617 -116.35978043 -0.00001872 -0.00004000 0.25D-07 0.78D-08 10.13
|
|
6 1 1 1.10314407 -0.40121890 -116.35978316 -0.00000273 0.00000085 0.11D-08 0.44D-09 12.16
|
|
7 1 1 1.10314625 -0.40121949 -116.35978375 -0.00000059 -0.00000140 0.58D-10 0.19D-10 14.28
|
|
8 1 1 1.10314655 -0.40121955 -116.35978381 -0.00000006 0.00000004 0.30D-11 0.12D-11 16.39
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.10314655 -0.37027559 -116.32883984
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00606917 0.00262013
|
|
Space S -0.09784854 0.03353561
|
|
Space P -0.26635787 0.06699081
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 16.3% 12.3%
|
|
P 0.2% 55.9% 0.9%
|
|
|
|
Initialization: 7.6%
|
|
Other: 3.5%
|
|
|
|
Total CPU: 16.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00262013 gnorms= 0.03353561 gnormp= 0.06699081 gnorm= 1.10314655
|
|
ecorri= -0.00606917 ecorrs= -0.09784854 ecorrp= -0.26635787 ecorr= -0.40121955
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202222000 0.9621699
|
|
222202022002 -0.1591854
|
|
222202220200 -0.0818378
|
|
22220222/\00 -0.0630039
|
|
222/\222/\00 -0.0533705
|
|
222/02\22/0\ 0.0516894
|
|
|
|
|
|
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 0.00262013 -0.00606916 0.38806671
|
|
Singles 0.03353561 -0.09784849 -0.21205145
|
|
Pairs 0.06699081 -0.26635784 -0.57723481
|
|
Total 1.10314655 -0.37027549 -0.40121955
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -115.95856426
|
|
Nuclear energy 63.86106431
|
|
Kinetic energy 116.18157847
|
|
One electron energy -281.36901366
|
|
Two electron energy 101.14816555
|
|
Virial quotient -1.00153385
|
|
Correlation energy -0.40121955
|
|
!RSPT2 STATE 1.1 Energy -116.359783809086
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.18361897
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.46671288
|
|
|
|
!RSPT expec <1.1|H|1.1> -116.340236579362
|
|
|
|
Correlation energy -0.42104052
|
|
!RSPT3 STATE 1.1 Energy -116.379604779343
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 60.75 50.09 2.01 8.51 0.01
|
|
REAL TIME * 66.85 SEC
|
|
DISK USED * 1.60 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 252 conf 420 CSFs
|
|
N elec internal: 12801 conf 31704 CSFs
|
|
N-1 el internal: 13816 conf 59368 CSFs
|
|
N-2 el internal: 6635 conf 44908 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 1 1 0 )
|
|
Number of active orbitals: 8 ( 3 1 3 1 )
|
|
Number of external orbitals: 215 ( 74 48 59 34 )
|
|
|
|
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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -115.68352603
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 59368
|
|
|
|
Number of internal configurations: 7842
|
|
Number of singly external configurations: 3199808
|
|
Number of doubly external configurations: 845465
|
|
Total number of contracted configurations: 4053115
|
|
Total number of uncontracted configurations: 264498119
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 63.86106431
|
|
Core energy: -126.85618426
|
|
Zeroth-order valence energy: -10.06188354
|
|
Zeroth-order total energy: -73.05700349
|
|
First-order energy: -42.62652254
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2929917 words, CPU-Time: 0.22 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 641860 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 1.04588965 -0.01376689 -115.69729292 -0.01376689 -0.38344222 0.46D-01 0.70D-01 1.38
|
|
2 1 1 1.12016715 -0.43053321 -116.11405924 -0.41676632 -0.00132122 0.63D-03 0.34D-03 3.84
|
|
3 1 1 1.12309700 -0.43408221 -116.11760824 -0.00354900 -0.00171132 0.22D-04 0.60D-05 6.31
|
|
4 1 1 1.12350208 -0.43427205 -116.11779808 -0.00018983 -0.00000986 0.67D-06 0.36D-06 8.72
|
|
5 1 1 1.12359036 -0.43430108 -116.11782711 -0.00002903 -0.00004606 0.39D-07 0.12D-07 11.17
|
|
6 1 1 1.12360157 -0.43430462 -116.11783065 -0.00000354 -0.00000043 0.18D-08 0.97D-09 13.59
|
|
7 1 1 1.12360531 -0.43430566 -116.11783169 -0.00000104 -0.00000170 0.13D-09 0.41D-10 15.97
|
|
8 1 1 1.12360575 -0.43430576 -116.11783179 -0.00000010 -0.00000002 0.73D-11 0.41D-11 17.98
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.12360575 -0.39722404 -116.08075007
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00976158 0.00536492
|
|
Space S -0.11601395 0.04705219
|
|
Space P -0.27144851 0.07118864
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.2%
|
|
S 15.4% 12.1%
|
|
P 0.2% 61.3% 1.1%
|
|
|
|
Initialization: 1.9%
|
|
Other: 3.8%
|
|
|
|
Total CPU: 18.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00536492 gnorms= 0.04705219 gnormp= 0.07118864 gnorm= 1.12360575
|
|
ecorri= -0.00976158 ecorrs= -0.11601395 ecorrp= -0.27144851 ecorr= -0.43430576
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22220222/00\ 0.9696392
|
|
222202220/0\ 0.1147727
|
|
222/02\22002 0.1084438
|
|
222/02/2\\02 0.0507473
|
|
22/202\22002 0.0503313
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00536492 -0.00976156 0.41295994
|
|
Singles 0.04705219 -0.11601388 -0.25368813
|
|
Pairs 0.07118864 -0.27144846 -0.59357758
|
|
Total 1.12360575 -0.39722390 -0.43430576
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -115.68352603
|
|
Nuclear energy 63.86106431
|
|
Kinetic energy 116.31038621
|
|
One electron energy -280.65555058
|
|
Two electron energy 100.67665448
|
|
Virial quotient -0.99834448
|
|
Correlation energy -0.43430576
|
|
!RSPT2 STATE 1.2 Energy -116.117831791991
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.57261780
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.45544927
|
|
|
|
!RSPT expec <1.2|H|1.2> -116.081612231192
|
|
|
|
Correlation energy -0.44729198
|
|
!RSPT3 STATE 1.2 Energy -116.130818007067
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 113.51 52.76 50.09 2.01 8.51 0.01
|
|
REAL TIME * 121.72 SEC
|
|
DISK USED * 1.60 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: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 311 conf 480 CSFs
|
|
N elec internal: 13011 conf 32004 CSFs
|
|
N-1 el internal: 14764 conf 60528 CSFs
|
|
N-2 el internal: 7622 conf 46336 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 1 1 0 )
|
|
Number of active orbitals: 8 ( 3 1 3 1 )
|
|
Number of external orbitals: 215 ( 74 48 59 34 )
|
|
|
|
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: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -115.95856426
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 60528
|
|
|
|
Number of internal configurations: 8172
|
|
Number of singly external configurations: 3269786
|
|
Number of doubly external configurations: 845465
|
|
Total number of contracted configurations: 4123423
|
|
Total number of uncontracted configurations: 272976812
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 63.86106431
|
|
Core energy: -126.85618426
|
|
Zeroth-order valence energy: -6.29657415
|
|
Zeroth-order total energy: -69.29169410
|
|
First-order energy: -46.66687016
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3036517 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 646728 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 1.03139225 -0.00941768 -115.96798193 -0.00941768 -0.36143284 0.31D-01 0.67D-01 1.07
|
|
2 1 1 1.10023536 -0.39601357 -116.35457782 -0.38659589 -0.00087173 0.40D-03 0.30D-03 3.11
|
|
3 1 1 1.10085564 -0.39839484 -116.35695909 -0.00238127 -0.00144691 0.14D-04 0.47D-05 5.16
|
|
4 1 1 1.10120944 -0.39855462 -116.35711887 -0.00015978 0.00000680 0.39D-06 0.22D-06 7.18
|
|
5 1 1 1.10126172 -0.39857211 -116.35713636 -0.00001749 -0.00003652 0.18D-07 0.68D-08 9.20
|
|
6 1 1 1.10127028 -0.39857480 -116.35713906 -0.00000270 0.00000027 0.71D-09 0.35D-09 11.23
|
|
7 1 1 1.10127226 -0.39857534 -116.35713959 -0.00000053 -0.00000122 0.37D-10 0.15D-10 13.24
|
|
8 1 1 1.10127256 -0.39857540 -116.35713965 -0.00000006 0.00000001 0.18D-11 0.89D-12 15.28
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.10127256 -0.36819363 -116.32675789
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00596211 0.00251117
|
|
Space S -0.09656803 0.03226093
|
|
Space P -0.26566349 0.06650046
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.5%
|
|
S 17.3% 13.2%
|
|
P 0.3% 59.4% 0.9%
|
|
|
|
Initialization: 1.8%
|
|
Other: 3.6%
|
|
|
|
Total CPU: 15.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00251117 gnorms= 0.03226093 gnormp= 0.06650046 gnorm= 1.10127256
|
|
ecorri= -0.00596211 ecorrs= -0.09656803 ecorrp= -0.26566349 ecorr= -0.39857540
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202222000 0.9621699
|
|
222202022002 -0.1591854
|
|
222202220200 -0.0818378
|
|
22220222/\00 -0.0630039
|
|
222/\222/\00 -0.0533705
|
|
222/02\22/0\ 0.0516894
|
|
|
|
|
|
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 0.00251117 -0.00596210 0.38566716
|
|
Singles 0.03226093 -0.09656798 -0.20907277
|
|
Pairs 0.06650046 -0.26566346 -0.57516979
|
|
Total 1.10127256 -0.36819354 -0.39857540
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -115.95856426
|
|
Nuclear energy 63.86106431
|
|
Kinetic energy 116.18729985
|
|
One electron energy -281.39194126
|
|
Two electron energy 101.17373730
|
|
Virial quotient -1.00146178
|
|
Correlation energy -0.39857540
|
|
!RSPT2 STATE 1.1 Energy -116.357139654003
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.19338497
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.49153557
|
|
|
|
!RSPT expec <1.1|H|1.1> -116.340740407517
|
|
|
|
Correlation energy -0.42088013
|
|
!RSPT3 STATE 1.1 Energy -116.379444381070
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 165.61 52.09 52.76 50.09 2.01 8.51 0.01
|
|
REAL TIME * 175.75 SEC
|
|
DISK USED * 1.60 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 252 conf 420 CSFs
|
|
N elec internal: 12801 conf 31704 CSFs
|
|
N-1 el internal: 13816 conf 59368 CSFs
|
|
N-2 el internal: 6635 conf 44908 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 1 1 0 )
|
|
Number of active orbitals: 8 ( 3 1 3 1 )
|
|
Number of external orbitals: 215 ( 74 48 59 34 )
|
|
|
|
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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -115.68352603
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 59368
|
|
|
|
Number of internal configurations: 7842
|
|
Number of singly external configurations: 3199808
|
|
Number of doubly external configurations: 845465
|
|
Total number of contracted configurations: 4053115
|
|
Total number of uncontracted configurations: 264498119
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 63.86106431
|
|
Core energy: -126.85618426
|
|
Zeroth-order valence energy: -6.34849932
|
|
Zeroth-order total energy: -69.34361927
|
|
First-order energy: -46.33990676
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2929917 words, CPU-Time: 0.19 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 641860 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 1.03816763 -0.01145029 -115.69497632 -0.01145029 -0.37463056 0.38D-01 0.68D-01 1.29
|
|
2 1 1 1.10998061 -0.41820460 -116.10173063 -0.40675431 -0.00148622 0.46D-03 0.30D-03 3.41
|
|
3 1 1 1.11241055 -0.42129861 -116.10482464 -0.00309401 -0.00150522 0.14D-04 0.47D-05 5.65
|
|
4 1 1 1.11278825 -0.42146824 -116.10499427 -0.00016963 -0.00002103 0.38D-06 0.25D-06 7.87
|
|
5 1 1 1.11285476 -0.42149011 -116.10501614 -0.00002187 -0.00003714 0.19D-07 0.72D-08 10.13
|
|
6 1 1 1.11286503 -0.42149332 -116.10501935 -0.00000321 -0.00000096 0.71D-09 0.47D-09 12.36
|
|
7 1 1 1.11286753 -0.42149401 -116.10502004 -0.00000069 -0.00000123 0.44D-10 0.18D-10 14.49
|
|
8 1 1 1.11286793 -0.42149410 -116.10502013 -0.00000009 -0.00000005 0.20D-11 0.14D-11 16.48
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11286793 -0.38763372 -116.07115975
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00895620 0.00432012
|
|
Space S -0.11014616 0.03958839
|
|
Space P -0.26853136 0.06895942
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.3%
|
|
S 16.8% 13.0%
|
|
P 0.2% 58.3% 1.0%
|
|
|
|
Initialization: 1.8%
|
|
Other: 4.4%
|
|
|
|
Total CPU: 16.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00432012 gnorms= 0.03958839 gnormp= 0.06895942 gnorm= 1.11286793
|
|
ecorri= -0.00895620 ecorrs= -0.11014616 ecorrp= -0.26853136 ecorr= -0.42149410
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22220222/00\ 0.9696392
|
|
222202220/0\ 0.1147727
|
|
222/02\22002 0.1084438
|
|
222/02/2\\02 0.0507473
|
|
22/202\22002 0.0503313
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00432012 -0.00895619 0.40201693
|
|
Singles 0.03958839 -0.11014611 -0.23953513
|
|
Pairs 0.06895942 -0.26853132 -0.58397590
|
|
Total 1.11286793 -0.38763363 -0.42149410
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -115.68352603
|
|
Nuclear energy 63.86106431
|
|
Kinetic energy 116.31458050
|
|
One electron energy -280.68564520
|
|
Two electron energy 100.71956076
|
|
Virial quotient -0.99819833
|
|
Correlation energy -0.42149410
|
|
!RSPT2 STATE 1.2 Energy -116.105020130434
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.58837062
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.49548895
|
|
|
|
!RSPT expec <1.2|H|1.2> -116.082549368725
|
|
|
|
Correlation energy -0.44406030
|
|
!RSPT3 STATE 1.2 Energy -116.127586331886
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 217.19 51.58 52.09 52.76 50.09 2.01 8.51 0.01
|
|
REAL TIME * 229.70 SEC
|
|
DISK USED * 1.60 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -116.127586331886
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-116.12758633 -116.37944438 -116.13081801 -116.37960478 -115.68352603
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|