1199 lines
50 KiB
Plaintext
1199 lines
50 KiB
Plaintext
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Working directory : /state/partition2/1192254/molpro.uUTGxO3HgD/
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Global scratch directory : /state/partition2/1192254/molpro.uUTGxO3HgD/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1192254/molpro.uUTGxO3HgD/
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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, 1B2 calculation
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memory,2000,m
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file,2,cyclopropene_cas8_avtz_1b2.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,22,3,0
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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,22,3,0}
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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,22,3,0}
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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 * cyclopropene, CASPT3(8,8)/aug-cc-pVTZ 1A1, 1B2 calculation
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64 bit serial version DATE: 08-Dec-21 TIME: 12:05:13
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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_1b2.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) = 0.16483922 -0.15305845
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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) = -115.94667900 -115.67211119
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -115.80939509
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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) = 1.99171633 1.99171633
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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 = -0.00000000
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_TRDMY = -0.98148655
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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 * 0.11 0.01
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REAL TIME * 0.19 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: 1.76 SEC, REAL TIME: 2.53 SEC
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SORT2 READ 88425028. AND WROTE 89908141. INTEGRALS IN 2260 RECORDS. CPU TIME: 1.53 SEC, REAL TIME: 1.97 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 * 7.76 7.64 0.01
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REAL TIME * 10.56 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=3
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Number of states: 1
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Number of CSFs: 444 (1232 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: 3462
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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 18 38 0 -115.80939509 -115.80939509 -0.00000000 0.00004676 0.00000000 0.00000001 0.15E-07 1.26
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.33E-08)
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Final energy: -115.80939509
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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 0.99727
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2.1 2.00000 0.00000 1 1 s 0.99767
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3.1 2.00000 0.00000 1 2 s 0.65230 1 1 pz -0.30138 4 1 s 0.66497 4 3 s -0.30530
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6 1 s 0.26139
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4.1 2.00000 0.00000 1 2 s 0.28991 2 2 s -0.56539 2 1 pz -0.25773 2 1 py -0.34631
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4 1 s 0.26827 6 1 s -0.69762 6 3 s 0.33201
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5.1 1.00000 0.00000 1 1 pz -0.33219 2 2 s -0.65108 2 4 s 0.34567 2 1 py 0.67419
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6.1 1.00000 0.00000 1 2 s -0.25841 1 1 pz -0.42746 2 1 pz 0.67753 2 1 py -0.53593
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7.1 1.00000 0.00000 1 2 s -0.84292 1 4 s -0.69590 1 5 s -0.38305 1 1 pz -1.01640
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1 3 pz -0.55997 2 2 s 0.73571 2 4 s 1.04763 2 5 s 0.31565
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2 1 pz -1.04961 4 3 s -0.51589
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1.2 2.00000 0.00000 1 1 px 0.63950 2 1 px 0.25148 4 1 s 0.77887 4 3 s -0.42037
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2.2 1.00000 0.00000 2 1 px 0.79998 4 1 s -0.43396
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1.3 2.00000 0.00000 2 1 s 1.00057
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2.3 2.00000 0.00000 2 2 s 0.62227 2 4 s 0.26496 2 1 py 0.39025 6 1 s 0.78539
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6 3 s -0.36357
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3.3 1.00000 0.00000 1 1 py 0.67966 2 2 s 0.34626 2 4 s 0.25859 2 1 pz -0.54362
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2 3 py -0.26150
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4.3 1.00000 0.00000 1 1 py 0.92363 2 5 s -0.25392 2 1 py -0.58822 2 1 pz 1.15454
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5.3 1.00000 0.00000 1 1 py -0.53796 2 2 s 1.44553 2 1 py -1.45344 2 2 py -0.29288
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2 2 d1- -0.26361 6 1 s -0.35140 6 2 s 0.47825 6 3 s 0.34233
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1.4 1.00000 0.00000 2 1 px 0.79272 2 3 px 0.29900 2 4 px 0.72302
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CI Coefficients of symmetry 1
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=============================
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220 2 200 0 0.97144222
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220 0 200 2 -0.11677567
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220 2 020 0 -0.07758878
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Energy: -115.94667900
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CI Coefficients of symmetry 3
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=============================
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220 a 200 b 0.67915079
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220 b 200 a -0.67915079
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2b0 2 2a0 0 0.11452159
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2a0 2 2b0 0 -0.11452159
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22b 2 a00 0 0.06294558
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22a 2 b00 0 -0.06294558
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220 a 020 b -0.05350918
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220 b 020 a 0.05350918
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2a0 0 2b0 2 -0.05296596
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2b0 0 2a0 2 0.05296596
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Energy: -115.67211119
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -115.946678995877
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Nuclear energy 63.86106431
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Kinetic energy 115.97888871
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One electron energy -281.70985262
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Two electron energy 101.90210932
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Virial ratio 1.99972228
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.16483921
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Dipole moment /Debye 0.00000000 0.00000000 0.41897949
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Results for state 1.3
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=====================
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!MCSCF STATE 1.3 Energy -115.672111189856
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Nuclear energy 63.86106431
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Kinetic energy 115.89653419
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One electron energy -280.46802231
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Two electron energy 100.93484681
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Virial ratio 1.99806359
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!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.15305845
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Dipole moment /Debye 0.00000000 0.00000000 -0.38903577
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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> 0.164839214209 au = 0.418979491359 Debye
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!MCSCF expec <1.3|DMZ|1.3> -0.153058449307 au = -0.389035773719 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|DMY|1.3> -0.981486551874 au = -2.494689981712 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 -11.24479 2 1 s 0.99727
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2.1 2.00000 -11.23961 1 1 s 0.99767
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3.1 2.00000 -0.86199 1 2 s 0.65230 1 1 pz -0.30138 4 1 s 0.66497 4 3 s -0.30530
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6 1 s 0.26139
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4.1 2.00000 -0.78224 1 2 s 0.28991 2 2 s -0.56539 2 1 pz -0.25773 2 1 py -0.34631
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4 1 s 0.26827 6 1 s -0.69762 6 3 s 0.33201
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5.1 1.98492 -1.01130 1 1 pz -0.37718 2 2 s -0.63798 2 4 s 0.33921 2 1 pz 0.25284
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2 1 py 0.61001
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6.1 1.96047 -0.52616 1 1 pz -0.38937 2 1 pz 0.65165 2 1 py -0.60791
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7.1 0.02463 0.67563 1 2 s -0.84267 1 4 s -0.69592 1 5 s -0.38322 1 1 pz -1.01601
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1 3 pz -0.55988 2 2 s 0.73498 2 4 s 1.04799 2 5 s 0.31579
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2 1 pz -1.05054 4 3 s -0.51576
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1.2 2.00000 -0.60468 1 1 px 0.63950 2 1 px 0.25148 4 1 s 0.77887 4 3 s -0.42037
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2.2 1.49327 -0.29195 2 1 px 0.79998 4 1 s -0.43396
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1.3 2.00000 -11.24346 2 1 s 1.00057
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2.3 2.00000 -0.73950 2 2 s 0.62227 2 4 s 0.26496 2 1 py 0.39025 6 1 s 0.78539
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6 3 s -0.36357
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3.3 1.96470 -0.45525 1 1 py 0.68171 2 2 s 0.34440 2 4 s 0.25872 2 1 pz -0.54192
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2 3 py -0.26185
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4.3 0.04661 0.47228 1 1 py 0.99445 2 2 s -0.32697 2 1 py -0.35685 2 1 pz 1.13196
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5.3 0.01834 0.90089 1 1 py -0.38831 2 2 s 1.41240 2 1 py -1.52680 2 2 py -0.30365
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2 2 d1- -0.27350 6 1 s -0.33864 6 2 s 0.47524 6 3 s 0.34646
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1.4 0.50706 0.07144 2 1 px 0.79272 2 3 px 0.29900 2 4 px 0.72302
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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
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
220 2 200 0 0.97142370
|
|
220 0 200 2 -0.11678085
|
|
220 2 020 0 -0.08555427
|
|
|
|
Energy: -115.94667900
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
220 a 200 b 0.67915013
|
|
220 b 200 a -0.67915013
|
|
2b0 2 2a0 0 0.10894719
|
|
2a0 2 2b0 0 -0.10894719
|
|
22a 2 b00 0 -0.06295430
|
|
22b 2 a00 0 0.06295430
|
|
220 a 020 b -0.05929532
|
|
220 b 020 a 0.05929532
|
|
|
|
Energy: -115.67211119
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 9.80 2.03 7.64 0.01
|
|
REAL TIME * 12.88 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: 0.68 sec, npass= 1 Memory used: 1.23 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -115.94667900
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-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= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 63.86106431
|
|
Core energy: -126.85541079
|
|
Zeroth-order valence energy: -10.25640855
|
|
Zeroth-order total energy: -73.25075503
|
|
First-order energy: -42.69592397
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3036517 words, CPU-Time: 0.14 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 1.03475351 -0.01042605 -115.95710505 -0.01042605 -0.37220924 0.35D-01 0.69D-01 1.85
|
|
2 1 1 1.10679103 -0.40914584 -116.35582483 -0.39871978 -0.00060883 0.37D-03 0.34D-03 3.74
|
|
3 1 1 1.10719417 -0.41149433 -116.35817333 -0.00234850 -0.00147657 0.13D-04 0.46D-05 5.61
|
|
4 1 1 1.10753319 -0.41164802 -116.35832701 -0.00015368 0.00000697 0.30D-06 0.24D-06 7.51
|
|
5 1 1 1.10758577 -0.41166547 -116.35834447 -0.00001746 -0.00003568 0.15D-07 0.63D-08 9.39
|
|
6 1 1 1.10759358 -0.41166793 -116.35834693 -0.00000246 0.00000022 0.53D-09 0.38D-09 11.27
|
|
7 1 1 1.10759554 -0.41166847 -116.35834746 -0.00000053 -0.00000113 0.31D-10 0.14D-10 13.15
|
|
8 1 1 1.10759580 -0.41166852 -116.35834751 -0.00000005 0.00000001 0.14D-11 0.94D-12 15.04
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.10759580 -0.37938978 -116.32606877
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00718187 0.00329286
|
|
Space S -0.09982121 0.03530567
|
|
Space P -0.27238669 0.06899727
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.7%
|
|
S 16.9% 12.8%
|
|
P 0.3% 54.6% 1.1%
|
|
|
|
Initialization: 8.0%
|
|
Other: 3.6%
|
|
|
|
Total CPU: 15.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00329286 gnorms= 0.03530567 gnormp= 0.06899727 gnorm= 1.10759580
|
|
ecorri= -0.00718187 ecorrs= -0.09982121 ecorrp= -0.27238669 ecorr= -0.41166852
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202222000 0.9714237
|
|
222202022002 -0.1167810
|
|
222202220200 -0.0855543
|
|
222//222\\00 -0.0569277
|
|
222/\222/\00 -0.0532802
|
|
222/02\22/0\ 0.0501652
|
|
|
|
|
|
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 0.00329286 -0.00718186 0.39608262
|
|
Singles 0.03530567 -0.09982118 -0.21662810
|
|
Pairs 0.06899727 -0.27238666 -0.59112304
|
|
Total 1.10759580 -0.37938970 -0.41166852
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -115.94667900
|
|
Nuclear energy 63.86106431
|
|
Kinetic energy 116.16394518
|
|
One electron energy -281.34539302
|
|
Two electron energy 101.12598120
|
|
Virial quotient -1.00167352
|
|
Correlation energy -0.41166852
|
|
!RSPT2 STATE 1.1 Energy -116.358347512523
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.16693462
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.42430549
|
|
|
|
!RSPT expec <1.1|H|1.1> -116.335821580540
|
|
|
|
Correlation energy -0.43101271
|
|
!RSPT3 STATE 1.1 Energy -116.377691706516
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 54.65 44.85 2.03 7.64 0.01
|
|
REAL TIME * 59.56 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: 3 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 292 conf 444 CSFs
|
|
N elec internal: 13011 conf 32004 CSFs
|
|
N-1 el internal: 14584 conf 60240 CSFs
|
|
N-2 el internal: 7360 conf 45872 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -115.67211119
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 60240
|
|
|
|
Number of internal configurations: 8040
|
|
Number of singly external configurations: 3254032
|
|
Number of doubly external configurations: 845465
|
|
Total number of contracted configurations: 4107537
|
|
Total number of uncontracted configurations: 270225739
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D+00 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 63.86106431
|
|
Core energy: -126.85541079
|
|
Zeroth-order valence energy: -10.36245746
|
|
Zeroth-order total energy: -73.35680394
|
|
First-order energy: -42.31530725
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3016539 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 645813 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 1.04997105 -0.01499131 -115.68710250 -0.01499131 -0.39022836 0.50D-01 0.73D-01 0.88
|
|
2 1 1 1.13164658 -0.44439583 -116.11650702 -0.42940451 -0.00260373 0.55D-03 0.35D-03 2.72
|
|
3 1 1 1.13531167 -0.44808801 -116.12019920 -0.00369218 -0.00163445 0.19D-04 0.61D-05 4.58
|
|
4 1 1 1.13577293 -0.44829276 -116.12040395 -0.00020476 -0.00005857 0.54D-06 0.39D-06 6.42
|
|
5 1 1 1.13587248 -0.44832516 -116.12043635 -0.00003240 -0.00004201 0.33D-07 0.15D-07 8.24
|
|
6 1 1 1.13588873 -0.44833022 -116.12044141 -0.00000506 -0.00000260 0.15D-08 0.14D-08 10.08
|
|
7 1 1 1.13589312 -0.44833148 -116.12044267 -0.00000125 -0.00000151 0.14D-09 0.71D-10 11.90
|
|
8 1 1 1.13589393 -0.44833169 -116.12044288 -0.00000022 -0.00000014 0.73D-11 0.84D-11 13.73
|
|
9 1 1 1.13589417 -0.44833176 -116.12044295 -0.00000007 -0.00000007 0.86D-12 0.46D-12 15.57
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.13589417 -0.40756351 -116.07967470
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01114239 0.00689107
|
|
Space S -0.11827839 0.05332580
|
|
Space P -0.27814273 0.07567731
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.6%
|
|
S 18.3% 13.9%
|
|
P 0.3% 58.3% 1.0%
|
|
|
|
Initialization: 1.5%
|
|
Other: 4.0%
|
|
|
|
Total CPU: 15.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00689107 gnorms= 0.05332580 gnormp= 0.07567731 gnorm= 1.13589417
|
|
ecorri= -0.01114239 ecorrs= -0.11827839 ecorrp= -0.27814273 ecorr= -0.44833176
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202/2200\ 0.9604633
|
|
222/02222\00 -0.1540746
|
|
2222/222\000 -0.0890308
|
|
222202/2020\ -0.0838562
|
|
222/02022\02 -0.0676282
|
|
222/022220\0 -0.0610916
|
|
222/020220\2 -0.0504407
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
222202\22000 2.4 0.0541599
|
|
|
|
|
|
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 0.00689107 -0.01114239 0.42381782
|
|
Singles 0.05332580 -0.11827838 -0.26021935
|
|
Pairs 0.07567731 -0.27814271 -0.61193023
|
|
Total 1.13589417 -0.40756348 -0.44833176
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -115.67211119
|
|
Nuclear energy 63.86106431
|
|
Kinetic energy 116.14702101
|
|
One electron energy -280.22683246
|
|
Two electron energy 100.24532520
|
|
Virial quotient -0.99977117
|
|
Correlation energy -0.44833176
|
|
!RSPT2 STATE 1.3 Energy -116.120442951022
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.19679242
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.50019643
|
|
|
|
!RSPT expec <1.3|H|1.3> -116.071012173245
|
|
|
|
Correlation energy -0.45310932
|
|
!RSPT3 STATE 1.3 Energy -116.125220505534
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 99.01 44.36 44.85 2.03 7.64 0.01
|
|
REAL TIME * 105.66 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: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -115.94667900
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-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= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 63.86106431
|
|
Core energy: -126.85541079
|
|
Zeroth-order valence energy: -6.31310673
|
|
Zeroth-order total energy: -69.30745321
|
|
First-order energy: -46.63922579
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3036517 words, CPU-Time: 0.11 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 1.03356204 -0.01006861 -115.95674761 -0.01006861 -0.37047121 0.34D-01 0.69D-01 0.78
|
|
2 1 1 1.10517432 -0.40694035 -116.35361934 -0.39687173 -0.00064660 0.35D-03 0.33D-03 2.44
|
|
3 1 1 1.10556990 -0.40923156 -116.35591055 -0.00229121 -0.00144028 0.12D-04 0.44D-05 4.11
|
|
4 1 1 1.10589843 -0.40938016 -116.35605915 -0.00014860 0.00000572 0.28D-06 0.23D-06 5.78
|
|
5 1 1 1.10594901 -0.40939692 -116.35607592 -0.00001677 -0.00003427 0.14D-07 0.59D-08 7.45
|
|
6 1 1 1.10595653 -0.40939929 -116.35607829 -0.00000237 0.00000018 0.48D-09 0.34D-09 9.10
|
|
7 1 1 1.10595838 -0.40939979 -116.35607879 -0.00000050 -0.00000107 0.27D-10 0.13D-10 10.76
|
|
8 1 1 1.10595863 -0.40939984 -116.35607884 -0.00000005 0.00000000 0.12D-11 0.81D-12 12.43
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.10595863 -0.37761225 -116.32429125
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00707691 0.00317721
|
|
Space S -0.09873919 0.03420003
|
|
Space P -0.27179615 0.06858139
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.7%
|
|
S 19.7% 14.4%
|
|
P 0.3% 56.3% 1.0%
|
|
|
|
Initialization: 1.8%
|
|
Other: 3.9%
|
|
|
|
Total CPU: 12.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00317721 gnorms= 0.03420003 gnormp= 0.06858139 gnorm= 1.10595863
|
|
ecorri= -0.00707691 ecorrs= -0.09873919 ecorrp= -0.27179615 ecorr= -0.40939984
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202222000 0.9714237
|
|
222202022002 -0.1167810
|
|
222202220200 -0.0855543
|
|
222//222\\00 -0.0569277
|
|
222/\222/\00 -0.0532802
|
|
222/02\22/0\ 0.0501652
|
|
|
|
|
|
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 0.00317721 -0.00707690 0.39405447
|
|
Singles 0.03420003 -0.09873915 -0.21410217
|
|
Pairs 0.06858139 -0.27179612 -0.58935214
|
|
Total 1.10595863 -0.37761218 -0.40939984
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -115.94667900
|
|
Nuclear energy 63.86106431
|
|
Kinetic energy 116.17194340
|
|
One electron energy -281.37393836
|
|
Two electron energy 101.15679521
|
|
Virial quotient -1.00158502
|
|
Correlation energy -0.40939984
|
|
!RSPT2 STATE 1.1 Energy -116.356078837906
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.16905889
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.42970483
|
|
|
|
!RSPT expec <1.1|H|1.1> -116.336256218587
|
|
|
|
Correlation energy -0.43085631
|
|
!RSPT3 STATE 1.1 Energy -116.377535302713
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 140.54 41.53 44.36 44.85 2.03 7.64 0.01
|
|
REAL TIME * 148.59 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: 3 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 292 conf 444 CSFs
|
|
N elec internal: 13011 conf 32004 CSFs
|
|
N-1 el internal: 14584 conf 60240 CSFs
|
|
N-2 el internal: 7360 conf 45872 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -115.67211119
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 60240
|
|
|
|
Number of internal configurations: 8040
|
|
Number of singly external configurations: 3254032
|
|
Number of doubly external configurations: 845465
|
|
Total number of contracted configurations: 4107537
|
|
Total number of uncontracted configurations: 270225739
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D+00 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 63.86106431
|
|
Core energy: -126.85541079
|
|
Zeroth-order valence energy: -6.66386382
|
|
Zeroth-order total energy: -69.65821030
|
|
First-order energy: -46.01390089
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3016539 words, CPU-Time: 0.12 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 645813 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 1.03952652 -0.01185796 -115.68396915 -0.01185796 -0.37929245 0.40D-01 0.70D-01 0.76
|
|
2 1 1 1.11547001 -0.42730955 -116.09942074 -0.41545160 -0.00237089 0.40D-03 0.30D-03 2.39
|
|
3 1 1 1.11846008 -0.43048908 -116.10260027 -0.00317953 -0.00143756 0.13D-04 0.47D-05 4.02
|
|
4 1 1 1.11884081 -0.43065684 -116.10276803 -0.00016776 -0.00004909 0.33D-06 0.24D-06 5.76
|
|
5 1 1 1.11891241 -0.43068012 -116.10279131 -0.00002327 -0.00003374 0.16D-07 0.76D-08 7.49
|
|
6 1 1 1.11892385 -0.43068368 -116.10279487 -0.00000356 -0.00000192 0.62D-09 0.46D-09 9.21
|
|
7 1 1 1.11892653 -0.43068442 -116.10279561 -0.00000074 -0.00000106 0.37D-10 0.19D-10 10.93
|
|
8 1 1 1.11892700 -0.43068454 -116.10279573 -0.00000011 -0.00000009 0.18D-11 0.14D-11 12.64
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11892700 -0.39500644 -116.06711763
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01005367 0.00514829
|
|
Space S -0.11112817 0.04199236
|
|
Space P -0.27382460 0.07178634
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.5%
|
|
S 19.8% 14.2%
|
|
P 0.2% 56.7% 1.2%
|
|
|
|
Initialization: 1.7%
|
|
Other: 3.6%
|
|
|
|
Total CPU: 12.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00514829 gnorms= 0.04199236 gnormp= 0.07178634 gnorm= 1.11892700
|
|
ecorri= -0.01005367 ecorrs= -0.11112817 ecorrp= -0.27382460 ecorr= -0.43068454
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202/2200\ 0.9604633
|
|
222/02222\00 -0.1540746
|
|
2222/222\000 -0.0890308
|
|
222202/2020\ -0.0838562
|
|
222/02022\02 -0.0676282
|
|
222/022220\0 -0.0610916
|
|
222/020220\2 -0.0504407
|
|
|
|
|
|
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 0.00514829 -0.01005366 0.40876096
|
|
Singles 0.04199236 -0.11112813 -0.24233112
|
|
Pairs 0.07178634 -0.27382456 -0.59711438
|
|
Total 1.11892700 -0.39500635 -0.43068454
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -115.67211119
|
|
Nuclear energy 63.86106431
|
|
Kinetic energy 116.16045017
|
|
One electron energy -280.29852818
|
|
Two electron energy 100.33466814
|
|
Virial quotient -0.99950367
|
|
Correlation energy -0.43068454
|
|
!RSPT2 STATE 1.3 Energy -116.102795726631
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.18065087
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.45916871
|
|
|
|
!RSPT expec <1.3|H|1.3> -116.074066048277
|
|
|
|
Correlation energy -0.44975817
|
|
!RSPT3 STATE 1.3 Energy -116.121869361674
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 181.57 41.02 41.53 44.36 44.85 2.03 7.64 0.01
|
|
REAL TIME * 190.96 SEC
|
|
DISK USED * 1.60 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -116.121869361674
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-116.12186936 -116.37753530 -116.12522051 -116.37769171 -115.67211119
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|