1625 lines
68 KiB
Plaintext
1625 lines
68 KiB
Plaintext
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Working directory : /state/partition1/1192521/molpro.9pBWOh6jKI/
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Global scratch directory : /state/partition1/1192521/molpro.9pBWOh6jKI/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1192521/molpro.9pBWOh6jKI/
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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= 0.00 sec
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***,ketene, CASPT3(10,10)/aug-cc-pVTZ S0,triplet 1A2,2A2 calculation (complete valen
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memory,2000,m
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file,2,ketene_sa3cas10_avtz_3a2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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5
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.44810151
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C 0.00000000 0.00000000 0.03498545
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O 0.00000000 0.00000000 2.23663914
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H 0.00000000 1.77432079 -3.43705988
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H 0.00000000 -1.77432079 -3.43705988}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,3,4,0
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closed,5,0,1,0
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wf,22,1,0
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wf,22,4,2
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,22,1,0}
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{RS3,shift=0.3
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wf,22,4,2}
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{RS3,shift=0.3
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state,1,2
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wf,22,4,2}
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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,22,4,2}
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{RS3,shift=0.3,ipea=0.25
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state,1,2
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wf,22,4,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * ketene, CASPT3(10,10)/aug-cc-pVTZ S0,triplet 1A2,2A2 calculation (comp
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64 bit serial version DATE: 10-Dec-21 TIME: 09:33:31
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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 ketene_sa3cas10_avtz_3a2.wfu assigned. Implementation=df Size= 21.67 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(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.39806021 -1.09542559 0.51566097
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.27356295
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_HOMO = 2.20000000
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_EHOMO = -0.27223838
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_LUMO = 3.30000000
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_ELUMO = 0.26618278
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_ENERGY(1:3) = -151.91148153 -151.76317596 -151.67819853
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -151.78428534
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_ENUC = 58.50428779
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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 = 13-Oct-21
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_LASTORB = MCSCF
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_PGROUP = C2v
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_TIME = 14:49:01
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 7.23064692 7.23064692 7.23064692
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -3.45970300 -3.45970300 -3.45970300
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_SYM_CATION = 2.00000000
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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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.43 SEC
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DISK USED * 33.14 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 O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 -2.448101510
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2 C 6.00 0.000000000 0.000000000 0.034985450
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3 O 8.00 0.000000000 0.000000000 2.236639140
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4 H 1.00 0.000000000 1.774320790 -3.437059880
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5 H 1.00 0.000000000 -1.774320790 -3.437059880
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Bond lengths in Bohr (Angstrom)
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1-2 2.483086960 1-4 2.031318026 1-5 2.031318026 2-3 2.201653690
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( 1.313993032) ( 1.074927208) ( 1.074927208) ( 1.165064959)
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Bond angles
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1-2-3 180.00000000 2-1-4 119.13411194 2-1-5 119.13411194 4-1-5 121.73177611
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NUCLEAR CHARGE: 22
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NUMBER OF PRIMITIVE AOS: 255
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NUMBER OF SYMMETRY AOS: 224
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NUMBER OF CONTRACTIONS: 184 ( 73A1 + 40B1 + 49B2 + 22A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 3 ( 3A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 14 ( 7A1 + 3B1 + 4B2 + 0A2 )
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NUCLEAR REPULSION ENERGY 58.50428779
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Eigenvalues of metric
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1 0.332E-04 0.349E-04 0.858E-04 0.400E-03 0.726E-03 0.818E-03 0.108E-02 0.142E-02
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2 0.120E-02 0.277E-02 0.541E-02 0.825E-02 0.105E-01 0.153E-01 0.280E-01 0.365E-01
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3 0.747E-04 0.234E-03 0.759E-03 0.241E-02 0.303E-02 0.354E-02 0.400E-02 0.622E-02
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4 0.541E-02 0.102E-01 0.190E-01 0.667E-01 0.989E-01 0.188E+00 0.231E+00 0.267E+00
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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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221.774 MB (compressed) written to integral file ( 59.9%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 37398346. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999475 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 46269082. AND WROTE 34593670. INTEGRALS IN 100 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 0.91 SEC
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SORT2 READ 34593670. AND WROTE 37398346. INTEGRALS IN 846 RECORDS. CPU TIME: 0.55 SEC, REAL TIME: 0.71 SEC
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FILE SIZES: FILE 1: 252.6 MBYTE, FILE 4: 419.5 MBYTE, TOTAL: 672.1 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 19 205.34 500 700 610 900 950 970 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 21.67 500 610 700 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 * 4.01 3.89 0.01
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REAL TIME * 5.21 SEC
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DISK USED * 662.65 MB
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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: 6 ( 5 0 1 0 )
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Number of active orbitals: 10 ( 4 3 3 0 )
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Number of external orbitals: 168 ( 64 37 45 22 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 4984 (15912 determinants, 63504 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=4
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Number of states: 2
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Number of CSFs: 7476 (11124 determinants, 44100 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: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 890 ( 23 closed/active, 365 closed/virtual, 0 active/active, 502 active/virtual )
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Total number of variables: 39050
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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 15 45 0 -151.78428534 -151.78428534 -0.00000000 0.00005994 0.00000000 0.00000003 0.10E-07 1.00
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.14E-07)
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Final energy: -151.78428534
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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 3 1 s 0.99817
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2.1 2.00000 0.00000 2 1 s 1.00013
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3.1 2.00000 0.00000 1 1 s 1.00017
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4.1 2.00000 0.00000 3 2 s 0.94229 3 1 pz 0.28493
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5.1 2.00000 0.00000 1 2 s 0.73047 1 1 pz -0.31524 4 1 s 0.71653 4 3 s -0.32268
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6.1 1.00000 0.00000 1 2 s -0.28013 1 4 s 0.25596 1 1 pz -0.53262 2 2 s -0.80984
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2 1 pz 0.29810
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7.1 1.00000 0.00000 1 1 pz 0.27412 2 2 s -0.27861 2 1 pz -0.68874 2 3 pz 0.28276
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3 1 pz 0.73690
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8.1 1.00000 0.00000 1 2 s -0.45462 1 4 s 0.53869 1 1 pz -0.62606 2 2 s 1.24978
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2 5 s 0.52237 2 1 pz 0.44056 3 2 s -0.54672 3 4 s -0.34483
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3 5 s -0.42219 3 1 pz 1.06142 3 3 pz -0.26288
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9.1 1.00000 0.00000 1 2 s 0.77432 1 4 s -0.54658 1 5 s -0.61147 1 1 pz 1.00026
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1 2 pz 0.29640 2 2 s -0.47551 2 5 s 0.83358 2 1 pz 1.79853
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3 2 s -0.38465 3 4 s -0.56026 3 5 s -0.61809 3 1 pz 0.71755
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4 2 s 0.45936 4 3 s 0.61168
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1.2 1.00000 0.00000 2 1 px 0.54636 3 1 px 0.72114
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2.2 1.00000 0.00000 1 1 px 0.72293 2 1 px 0.27025 3 1 px -0.48389
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3.2 1.00000 0.00000 1 1 px -0.63409 2 1 px 0.97415 3 1 px -0.85174 3 3 px 0.25316
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1.3 2.00000 0.00000 1 1 py 0.69254 4 1 s 0.84176 4 3 s -0.43137
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2.3 1.00000 0.00000 2 1 py 0.49811 3 1 py 0.78260
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3.3 1.00000 0.00000 2 1 py 0.86732 3 1 py -0.67430 4 1 s -0.33460
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4.3 1.00000 0.00000 1 3 py -0.38041 1 4 py -1.09218 2 4 py 1.00060 4 3 s 0.77531
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4 4 s 3.03194
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CI Coefficients of symmetry 1
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=============================
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|
|
2200 220 200 0.95933572
|
||
|
|
2200 220 020 -0.11439105
|
||
|
|
2200 202 200 -0.09807553
|
||
|
|
2200 022 200 -0.05496650
|
||
|
|
2200 2ba 200 -0.05453972
|
||
|
|
2200 2ab 200 0.05453972
|
||
|
|
2200 b2a ab0 0.05110809
|
||
|
|
2200 a2b ba0 0.05110809
|
||
|
|
|
||
|
|
Energy: -151.91148153
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2200 2a0 2a0 0.95516190 0.08081234
|
||
|
|
2200 2a0 20a -0.08235278 0.95350059
|
||
|
|
2200 20a 2a0 -0.11810274 -0.00689799
|
||
|
|
2200 2a0 02a 0.00925384 -0.10887663
|
||
|
|
2200 aba 2a0 0.08355590 0.01150224
|
||
|
|
2200 0a2 2a0 -0.08310282 -0.00786470
|
||
|
|
2200 0a2 20a 0.00589130 -0.07647820
|
||
|
|
2200 aba 20a -0.00528371 0.07302923
|
||
|
|
2200 a20 a20 -0.07210024 -0.01170122
|
||
|
|
2200 a20 baa 0.00807802 -0.06687445
|
||
|
|
2200 02a 2a0 0.06461978 0.00679933
|
||
|
|
2200 aab baa 0.00565953 -0.06171444
|
||
|
|
2200 baa a20 0.06076948 0.00703073
|
||
|
|
2200 a20 aba -0.00249659 0.05081183
|
||
|
|
2200 baa aba 0.00267297 -0.05068429
|
||
|
|
2200 aab a20 -0.05015232 -0.00424727
|
||
|
|
|
||
|
|
Energy: -151.76317596 -151.67819853
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -151.911481525781
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 152.27817281
|
||
|
|
One electron energy -322.37825771
|
||
|
|
Two electron energy 111.96248839
|
||
|
|
Virial ratio 1.99759196
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.39806021
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.01176814
|
||
|
|
|
||
|
|
Results for state 1.4
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.4 Energy -151.763175958075
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 152.63983647
|
||
|
|
One electron energy -322.61326721
|
||
|
|
Two electron energy 112.34580346
|
||
|
|
Virial ratio 1.99425667
|
||
|
|
|
||
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.09542559
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.78429414
|
||
|
|
|
||
|
|
Results for state 2.4
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 2.4 Energy -151.678198528661
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 150.84947665
|
||
|
|
One electron energy -316.90396672
|
||
|
|
Two electron energy 106.72148040
|
||
|
|
Virial ratio 2.00549370
|
||
|
|
|
||
|
|
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 0.51566096
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.31067941
|
||
|
|
|
||
|
|
State-averaged charge density matrix saved on record 2142.2 (density set 1)
|
||
|
|
|
||
|
|
Expectation values: (only non-zero values are shown)
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.398060211594 au = -1.011768138939 Debye
|
||
|
|
!MCSCF expec <1.4|DMZ|1.4> -1.095425594406 au = -2.784294141229 Debye
|
||
|
|
!MCSCF expec <2.4|DMZ|2.4> 0.515660955250 au = 1.310679414372 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -20.68454 3 1 s 0.99817
|
||
|
|
2.1 2.00000 -11.35882 2 1 s 1.00013
|
||
|
|
3.1 2.00000 -11.30334 1 1 s 1.00017
|
||
|
|
4.1 2.00000 -1.26179 3 2 s 0.94229 3 1 pz 0.28493
|
||
|
|
5.1 2.00000 -0.91234 1 2 s 0.73047 1 1 pz -0.31524 4 1 s 0.71653 4 3 s -0.32268
|
||
|
|
6.1 1.98036 -1.06481 2 2 s -0.77658 2 1 pz -0.25542 3 1 pz 0.67149
|
||
|
|
7.1 1.97997 -0.88581 1 2 s 0.31441 1 1 pz 0.56321 2 2 s 0.35374 2 1 pz -0.70781
|
||
|
|
3 1 pz 0.38168
|
||
|
|
8.1 0.02570 0.62471 1 2 s -0.67882 1 4 s 0.68485 1 1 pz -0.91350 2 2 s 1.33824
|
||
|
|
3 2 s -0.39422 3 1 pz 0.77316 4 2 s -0.34225 4 3 s -0.39764
|
||
|
|
9.1 0.01325 1.27783 1 2 s 0.58812 1 4 s -0.34526 1 5 s -0.64837 1 1 pz 0.74747
|
||
|
|
1 2 pz 0.28244 2 5 s 0.95710 2 1 pz 1.84416 3 2 s -0.53969
|
||
|
|
3 4 s -0.64121 3 5 s -0.72083 3 1 pz 1.02015 4 2 s 0.36914
|
||
|
|
4 3 s 0.51125
|
||
|
|
1.2 1.95072 -0.65152 2 1 px 0.51640 3 1 px 0.75743
|
||
|
|
2.2 1.32369 -0.29536 1 1 px 0.72639 2 1 px 0.30251 3 1 px -0.45553
|
||
|
|
3.2 0.05891 0.32159 1 1 px -0.63657 2 1 px 0.98099 3 1 px -0.83572 3 3 px 0.25272
|
||
|
|
1.3 2.00000 -0.66800 1 1 py 0.69254 4 1 s 0.84176 4 3 s -0.43137
|
||
|
|
2.3 1.95399 -0.64056 2 1 py 0.46686 3 1 py 0.80699
|
||
|
|
3.3 0.33505 0.04067 1 3 py -0.34964 1 4 py -1.06344 2 1 py -0.29929 2 4 py 0.96722
|
||
|
|
4 3 s 0.77544 4 4 s 2.96558
|
||
|
|
4.3 0.37835 0.05436 1 4 py -0.25235 2 1 py 0.84270 2 4 py 0.26663 3 1 py -0.64680
|
||
|
|
4 1 s -0.33868 4 4 s 0.63283
|
||
|
|
|
||
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
||
|
|
|
||
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2200 220 200 0.95740393
|
||
|
|
2200 220 002 -0.10923853
|
||
|
|
2200 202 200 -0.09846558
|
||
|
|
2200 022 200 -0.05525788
|
||
|
|
2200 220 b0a -0.05199843
|
||
|
|
2200 220 a0b 0.05199843
|
||
|
|
2200 a2b b0a 0.05123569
|
||
|
|
2200 b2a a0b 0.05123569
|
||
|
|
|
||
|
|
Energy: -151.91148153
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2200 2a0 2a0 -0.26717301 0.91738240
|
||
|
|
2200 2a0 20a 0.91614549 0.26210456
|
||
|
|
2200 20a 20a -0.12719904 -0.01369876
|
||
|
|
2200 2a0 0a2 0.01001929 -0.10587931
|
||
|
|
2200 a20 20a -0.08009284 -0.03992011
|
||
|
|
2200 0a2 20a -0.07946797 -0.02202499
|
||
|
|
2200 0a2 2a0 0.02211894 -0.07317447
|
||
|
|
2200 aba 20a 0.07189850 0.02395669
|
||
|
|
2200 a20 a02 -0.06757124 -0.01848240
|
||
|
|
2200 a20 baa -0.00819238 0.06736151
|
||
|
|
2200 02a 20a 0.06715896 0.01693709
|
||
|
|
2200 aba 2a0 -0.01948971 0.06686536
|
||
|
|
2200 aab 2a0 0.00764152 -0.06171639
|
||
|
|
2200 baa a02 0.06062767 0.01637273
|
||
|
|
2200 aab baa -0.00551105 0.05903067
|
||
|
|
2200 aab 20a -0.05441499 -0.02660651
|
||
|
|
2200 02a 2a0 -0.01778391 0.05091820
|
||
|
|
|
||
|
|
Energy: -151.76317596 -151.67819853
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 219.52 500 700 610 900 950 970 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 21.67 500 610 700 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 * 5.79 1.78 3.89 0.01
|
||
|
|
REAL TIME * 7.18 SEC
|
||
|
|
DISK USED * 662.65 MB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 1 Singlet
|
||
|
|
Number of electrons: 22
|
||
|
|
Maximum number of shells: 8
|
||
|
|
Maximum number of spin couplings: 429
|
||
|
|
|
||
|
|
Reference space: 2390 conf 4984 CSFs
|
||
|
|
N elec internal: 74593 conf 248094 CSFs
|
||
|
|
N-1 el internal: 73621 conf 407052 CSFs
|
||
|
|
N-2 el internal: 40311 conf 346326 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: 14
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
||
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
||
|
|
Number of active orbitals: 10 ( 4 3 3 0 )
|
||
|
|
Number of external orbitals: 168 ( 64 37 45 22 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 0.30 sec, npass= 1 Memory used: 0.94 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 2
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -151.91148153
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03
|
||
|
|
Number of N-2 electron functions: 169
|
||
|
|
Number of N-1 electron functions: 407052
|
||
|
|
|
||
|
|
Number of internal configurations: 62702
|
||
|
|
Number of singly external configurations: 18085568
|
||
|
|
Number of doubly external configurations: 616251
|
||
|
|
Total number of contracted configurations: 18764521
|
||
|
|
Total number of uncontracted configurations: 1302293652
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.31D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 58.50428779
|
||
|
|
Core energy: -151.57036476
|
||
|
|
Zeroth-order valence energy: -11.74749424
|
||
|
|
Zeroth-order total energy: -104.81357121
|
||
|
|
First-order energy: -47.09791032
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:21038623 words, CPU-Time: 1.62 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4487451 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 1.03768760 -0.01130628 -151.92278781 -0.01130628 -0.38800066 0.38D-01 0.56D-01 8.84
|
||
|
|
2 1 1 1.09449107 -0.41547807 -152.32695960 -0.40417179 0.00101431 0.67D-03 0.32D-03 18.25
|
||
|
|
3 1 1 1.09336364 -0.41786338 -152.32934491 -0.00238531 -0.00186638 0.20D-04 0.60D-05 27.62
|
||
|
|
4 1 1 1.09376379 -0.41804900 -152.32953053 -0.00018562 0.00006524 0.73D-06 0.22D-06 36.98
|
||
|
|
5 1 1 1.09378189 -0.41805667 -152.32953819 -0.00000766 -0.00005020 0.33D-07 0.78D-08 46.32
|
||
|
|
6 1 1 1.09378979 -0.41805917 -152.32954070 -0.00000251 0.00000244 0.17D-08 0.36D-09 55.66
|
||
|
|
7 1 1 1.09379069 -0.41805939 -152.32954092 -0.00000022 -0.00000183 0.92D-10 0.18D-10 64.96
|
||
|
|
8 1 1 1.09379091 -0.41805945 -152.32954098 -0.00000006 0.00000010 0.57D-11 0.96D-12 74.28
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.09379091 -0.38992218 -152.30140370
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00649992 0.00310525
|
||
|
|
Space S -0.12010219 0.03682321
|
||
|
|
Space P -0.26332007 0.05386245
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 6.2%
|
||
|
|
S 24.0% 27.1%
|
||
|
|
P 0.3% 35.2% 0.2%
|
||
|
|
|
||
|
|
Initialization: 3.5%
|
||
|
|
Other: 3.4%
|
||
|
|
|
||
|
|
Total CPU: 74.3 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00310525 gnorms= 0.03682321 gnormp= 0.05386245 gnorm= 1.09379091
|
||
|
|
ecorri= -0.00649992 ecorrs= -0.12010219 ecorrp= -0.26332007 ecorr= -0.41805945
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222002202200 0.9574039
|
||
|
|
2222002202002 -0.1092384
|
||
|
|
2222002022200 -0.0984659
|
||
|
|
222200/2\2/0\ -0.0873273
|
||
|
|
222/\02/\2200 -0.0754840
|
||
|
|
2222002202/0\ 0.0735365
|
||
|
|
2222002/\2/0\ 0.0642728
|
||
|
|
2222002/\2200 0.0630361
|
||
|
|
2222000222200 -0.0552578
|
||
|
|
22/2\02202/0\ 0.0501803
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00310525 -0.00649991 0.40412142
|
||
|
|
Singles 0.03682321 -0.12010212 -0.25753775
|
||
|
|
Pairs 0.05386245 -0.26332004 -0.56464312
|
||
|
|
Total 1.09379091 -0.38992207 -0.41805945
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -151.91148153
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 152.21572480
|
||
|
|
One electron energy -321.69655604
|
||
|
|
Two electron energy 110.86272727
|
||
|
|
Virial quotient -1.00074773
|
||
|
|
Correlation energy -0.41805945
|
||
|
|
!RSPT2 STATE 1.1 Energy -152.329540977375
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40150245
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.02051744
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -152.308842707492
|
||
|
|
|
||
|
|
Correlation energy -0.43463004
|
||
|
|
!RSPT3 STATE 1.1 Energy -152.346111562538
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 219.52 500 700 610 900 950 970 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 21.67 500 610 700 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 * 340.00 334.21 1.78 3.89 0.01
|
||
|
|
REAL TIME * 347.45 SEC
|
||
|
|
DISK USED * 979.82 MB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 4 Triplet
|
||
|
|
Number of electrons: 22
|
||
|
|
Maximum number of shells: 7
|
||
|
|
Maximum number of spin couplings: 1001
|
||
|
|
|
||
|
|
Reference space: 2131 conf 7476 CSFs
|
||
|
|
N elec internal: 73417 conf 425154 CSFs
|
||
|
|
N-1 el internal: 71713 conf 758187 CSFs
|
||
|
|
N-2 el internal: 37747 conf 679516 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 16
|
||
|
|
Maximum number of open shell orbitals in reference space: 10
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
||
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
||
|
|
Number of active orbitals: 10 ( 4 3 3 0 )
|
||
|
|
Number of external orbitals: 168 ( 64 37 45 22 )
|
||
|
|
|
||
|
|
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: 10
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -151.76317596
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-03
|
||
|
|
Number of N-2 electron functions: 169
|
||
|
|
Number of N-1 electron functions: 758187
|
||
|
|
|
||
|
|
Number of internal configurations: 106380
|
||
|
|
Number of singly external configurations: 33670317
|
||
|
|
Number of doubly external configurations: 616251
|
||
|
|
Total number of contracted configurations: 34392948
|
||
|
|
Total number of uncontracted configurations: 2551586899
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.30D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 58.50428779
|
||
|
|
Core energy: -151.57036476
|
||
|
|
Zeroth-order valence energy: -11.00938150
|
||
|
|
Zeroth-order total energy: -104.07545848
|
||
|
|
First-order energy: -47.68771748
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:42055178 words, CPU-Time: 2.88 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage:20489402 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 1.05057778 -0.01517333 -151.77834929 -0.01517333 -0.40306753 0.51D-01 0.57D-01 16.05
|
||
|
|
2 1 1 1.10544102 -0.43103704 -152.19421300 -0.41586371 0.00231850 0.87D-03 0.42D-03 36.09
|
||
|
|
3 1 1 1.10515093 -0.43404158 -152.19721753 -0.00300453 -0.00228977 0.40D-04 0.95D-05 56.11
|
||
|
|
4 1 1 1.10541294 -0.43420946 -152.19738541 -0.00016788 0.00015282 0.20D-05 0.57D-06 76.06
|
||
|
|
5 1 1 1.10547310 -0.43423138 -152.19740733 -0.00002192 -0.00007460 0.14D-06 0.28D-07 95.95
|
||
|
|
6 1 1 1.10547395 -0.43423189 -152.19740784 -0.00000051 0.00000818 0.11D-07 0.22D-08 115.79
|
||
|
|
7 1 1 1.10547771 -0.43423297 -152.19740893 -0.00000109 -0.00000349 0.83D-09 0.16D-09 135.62
|
||
|
|
8 1 1 1.10547740 -0.43423287 -152.19740883 0.00000011 0.00000052 0.82D-10 0.15D-10 155.50
|
||
|
|
9 1 1 1.10547767 -0.43423294 -152.19740890 -0.00000008 -0.00000020 0.69D-11 0.13D-11 175.39
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
9 1 1 1.10547767 -0.40258964 -152.16576560
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00547906 0.00285243
|
||
|
|
Space S -0.13203561 0.04788117
|
||
|
|
Space P -0.26507497 0.05474406
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 5.2%
|
||
|
|
S 18.6% 50.3%
|
||
|
|
P 0.2% 20.5% 0.1%
|
||
|
|
|
||
|
|
Initialization: 2.5%
|
||
|
|
Other: 2.7%
|
||
|
|
|
||
|
|
Total CPU: 175.4 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00285243 gnorms= 0.04788117 gnormp= 0.05474406 gnorm= 1.10547767
|
||
|
|
ecorri= -0.00547906 ecorrs= -0.13203561 ecorrp= -0.26507497 ecorr= -0.43423294
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222002/0220/ 0.9161465
|
||
|
|
2222002/022/0 -0.2671695
|
||
|
|
22220020/220/ -0.1271992
|
||
|
|
222200/20220/ -0.0800926
|
||
|
|
2222000/2220/ -0.0794681
|
||
|
|
222200//\220/ -0.0737294
|
||
|
|
222200/202/02 -0.0675713
|
||
|
|
22220002/220/ 0.0671592
|
||
|
|
222200//\2/02 -0.0627099
|
||
|
|
222200/\/220/ 0.0509309
|
||
|
|
|
||
|
|
Coefficients of singly external configurations greater than 0.0500000
|
||
|
|
=====================================================================
|
||
|
|
|
||
|
|
2222002/02200 12.3 -0.0551767
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.4
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00285243 -0.00547906 0.42241355
|
||
|
|
Singles 0.04788117 -0.13203563 -0.28482708
|
||
|
|
Pairs 0.05474406 -0.26507498 -0.57181941
|
||
|
|
Total 1.10547767 -0.40258967 -0.43423294
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -151.76317596
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 152.53450192
|
||
|
|
One electron energy -321.80464866
|
||
|
|
Two electron energy 111.10295196
|
||
|
|
Virial quotient -0.99779005
|
||
|
|
Correlation energy -0.43423294
|
||
|
|
!RSPT2 STATE 1.4 Energy -152.197408901630
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.94938745
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.41310221
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -152.165845879751
|
||
|
|
|
||
|
|
Correlation energy -0.44514262
|
||
|
|
!RSPT3 STATE 1.4 Energy -152.208318576998
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 219.52 500 700 610 900 950 970 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 21.67 500 610 700 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 * 1132.90 792.90 334.21 1.78 3.89 0.01
|
||
|
|
REAL TIME * 1152.11 SEC
|
||
|
|
DISK USED * 1.54 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: 2
|
||
|
|
Number of reference states: 1 Roots: 2
|
||
|
|
|
||
|
|
Reference symmetry: 4 Triplet
|
||
|
|
Number of electrons: 22
|
||
|
|
Maximum number of shells: 7
|
||
|
|
Maximum number of spin couplings: 1001
|
||
|
|
|
||
|
|
Reference space: 2131 conf 7476 CSFs
|
||
|
|
N elec internal: 73417 conf 425154 CSFs
|
||
|
|
N-1 el internal: 71713 conf 758187 CSFs
|
||
|
|
N-2 el internal: 37747 conf 679516 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 16
|
||
|
|
Maximum number of open shell orbitals in reference space: 10
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
||
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
||
|
|
Number of active orbitals: 10 ( 4 3 3 0 )
|
||
|
|
Number of external orbitals: 168 ( 64 37 45 22 )
|
||
|
|
|
||
|
|
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: 10
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
2 -151.67819853
|
||
|
|
1 -151.76317596
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.22D-02
|
||
|
|
Number of N-2 electron functions: 169
|
||
|
|
Number of N-1 electron functions: 758187
|
||
|
|
|
||
|
|
Number of internal configurations: 106380
|
||
|
|
Number of singly external configurations: 33670317
|
||
|
|
Number of doubly external configurations: 616251
|
||
|
|
Total number of contracted configurations: 34392948
|
||
|
|
Total number of uncontracted configurations: 2551586899
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.32D+00 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 58.50428779
|
||
|
|
Core energy: -151.57036476
|
||
|
|
Zeroth-order valence energy: -14.50025727
|
||
|
|
Zeroth-order total energy: -107.56633424
|
||
|
|
First-order energy: -44.11186429
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:42055178 words, CPU-Time: 2.93 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage:20489402 words, CPU-time: 0.00 seconds.
|
||
|
|
|
||
|
|
A level shift of 0.30 is applied.
|
||
|
|
|
||
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
||
|
|
1 1 2 1.04169926 -0.01250978 -151.69070831 -0.01250978 -0.35016760 0.42D-01 0.45D-01 29.30
|
||
|
|
2 1 2 1.09193319 -0.39022984 -152.06842837 -0.37772006 -0.00229358 0.46D-03 0.18D-03 49.43
|
||
|
|
3 1 2 1.09519893 -0.39336861 -152.07156713 -0.00313876 -0.00145281 0.16D-04 0.31D-05 69.74
|
||
|
|
4 1 2 1.09556926 -0.39353286 -152.07173139 -0.00016425 -0.00009394 0.76D-06 0.17D-06 90.01
|
||
|
|
5 1 2 1.09563596 -0.39355499 -152.07175352 -0.00002213 -0.00003869 0.50D-07 0.86D-08 110.16
|
||
|
|
6 1 2 1.09564851 -0.39355890 -152.07175743 -0.00000391 -0.00000445 0.38D-08 0.73D-09 130.31
|
||
|
|
7 1 2 1.09565177 -0.39355984 -152.07175837 -0.00000094 -0.00000153 0.32D-09 0.51D-10 150.64
|
||
|
|
8 1 2 1.09565252 -0.39356006 -152.07175858 -0.00000021 -0.00000024 0.28D-10 0.50D-11 171.32
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 2 1.09565252 -0.36486430 -152.04306283
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00765223 0.00403742
|
||
|
|
Space S -0.12547331 0.04441061
|
||
|
|
Space P -0.23173876 0.04720449
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 12.9%
|
||
|
|
S 17.0% 45.9%
|
||
|
|
P 0.3% 18.8% 0.0%
|
||
|
|
|
||
|
|
Initialization: 2.6%
|
||
|
|
Other: 2.5%
|
||
|
|
|
||
|
|
Total CPU: 171.3 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00403742 gnorms= 0.04441061 gnormp= 0.04720449 gnorm= 1.09565252
|
||
|
|
ecorri= -0.00765223 ecorrs= -0.12547331 ecorrp= -0.23173876 ecorr= -0.39356006
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222002/022/0 0.9173825
|
||
|
|
2222002/0220/ 0.2621044
|
||
|
|
2222002/020/2 -0.1058790
|
||
|
|
222200//\22/0 -0.0756945
|
||
|
|
2222000/222/0 -0.0731747
|
||
|
|
222200//\2//\ -0.0613094
|
||
|
|
222200/202\// 0.0592425
|
||
|
|
222200/202//\ -0.0542121
|
||
|
|
2222002/02//\ -0.0529219
|
||
|
|
222200//\2\// 0.0513872
|
||
|
|
22220002/22/0 0.0509188
|
||
|
|
222200/\/22/0 0.0507338
|
||
|
|
222/\020/22/0 -0.0506060
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 2.4
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00403742 -0.00765223 0.37705179
|
||
|
|
Singles 0.04441061 -0.12547322 -0.27068291
|
||
|
|
Pairs 0.04720449 -0.23173872 -0.49992894
|
||
|
|
Total 1.09565252 -0.36486417 -0.39356006
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -151.67819853
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 151.75796789
|
||
|
|
One electron energy -317.57398049
|
||
|
|
Two electron energy 106.99793412
|
||
|
|
Virial quotient -1.00206770
|
||
|
|
Correlation energy -0.39356006
|
||
|
|
!RSPT2 STATE 2.4 Energy -152.071758584555
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.50999975
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.29629006
|
||
|
|
|
||
|
|
!RSPT expec <2.4|H|2.4> -152.049301107056
|
||
|
|
|
||
|
|
Correlation energy -0.40659950
|
||
|
|
!RSPT3 STATE 2.4 Energy -152.084798028166
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 219.52 500 700 610 900 950 970 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 21.67 500 610 700 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 * 1950.16 817.26 792.90 334.21 1.78 3.89 0.01
|
||
|
|
REAL TIME * 1979.07 SEC
|
||
|
|
DISK USED * 1.55 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: 8
|
||
|
|
Maximum number of spin couplings: 429
|
||
|
|
|
||
|
|
Reference space: 2390 conf 4984 CSFs
|
||
|
|
N elec internal: 74593 conf 248094 CSFs
|
||
|
|
N-1 el internal: 73621 conf 407052 CSFs
|
||
|
|
N-2 el internal: 40311 conf 346326 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: 14
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
||
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
||
|
|
Number of active orbitals: 10 ( 4 3 3 0 )
|
||
|
|
Number of external orbitals: 168 ( 64 37 45 22 )
|
||
|
|
|
||
|
|
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 -151.91148153
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03
|
||
|
|
Number of N-2 electron functions: 169
|
||
|
|
Number of N-1 electron functions: 407052
|
||
|
|
|
||
|
|
Number of internal configurations: 62702
|
||
|
|
Number of singly external configurations: 18085568
|
||
|
|
Number of doubly external configurations: 616251
|
||
|
|
Total number of contracted configurations: 18764521
|
||
|
|
Total number of uncontracted configurations: 1302293652
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.31D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 58.50428779
|
||
|
|
Core energy: -151.57036476
|
||
|
|
Zeroth-order valence energy: -7.82631085
|
||
|
|
Zeroth-order total energy: -100.89238782
|
||
|
|
First-order energy: -51.01909370
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:21038623 words, CPU-Time: 1.93 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4487451 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 1.03505332 -0.01051600 -151.92199752 -0.01051600 -0.38524222 0.35D-01 0.56D-01 10.15
|
||
|
|
2 1 1 1.09209117 -0.41238557 -152.32386709 -0.40186957 0.00074715 0.53D-03 0.30D-03 19.81
|
||
|
|
3 1 1 1.09093324 -0.41461196 -152.32609348 -0.00222639 -0.00175751 0.16D-04 0.50D-05 29.48
|
||
|
|
4 1 1 1.09131739 -0.41478582 -152.32626735 -0.00017386 0.00004904 0.49D-06 0.18D-06 39.03
|
||
|
|
5 1 1 1.09133558 -0.41479317 -152.32627469 -0.00000735 -0.00004487 0.21D-07 0.59D-08 48.43
|
||
|
|
6 1 1 1.09134266 -0.41479540 -152.32627693 -0.00000223 0.00000163 0.93D-09 0.26D-09 57.77
|
||
|
|
7 1 1 1.09134355 -0.41479563 -152.32627715 -0.00000023 -0.00000155 0.49D-10 0.12D-10 67.18
|
||
|
|
8 1 1 1.09134374 -0.41479567 -152.32627720 -0.00000005 0.00000006 0.27D-11 0.61D-12 76.65
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.09134374 -0.38739255 -152.29887408
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00635664 0.00293643
|
||
|
|
Space S -0.11818440 0.03480033
|
||
|
|
Space P -0.26285151 0.05360698
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 7.8%
|
||
|
|
S 23.8% 26.9%
|
||
|
|
P 0.3% 34.4% 0.2%
|
||
|
|
|
||
|
|
Initialization: 3.3%
|
||
|
|
Other: 3.4%
|
||
|
|
|
||
|
|
Total CPU: 76.7 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00293643 gnorms= 0.03480033 gnormp= 0.05360698 gnorm= 1.09134374
|
||
|
|
ecorri= -0.00635664 ecorrs= -0.11818440 ecorrp= -0.26285151 ecorr= -0.41479567
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222002202200 0.9574039
|
||
|
|
2222002202002 -0.1092384
|
||
|
|
2222002022200 -0.0984659
|
||
|
|
222200/2\2/0\ -0.0873273
|
||
|
|
222/\02/\2200 -0.0754840
|
||
|
|
2222002202/0\ 0.0735365
|
||
|
|
2222002/\2/0\ 0.0642728
|
||
|
|
2222002/\2200 0.0630361
|
||
|
|
2222000222200 -0.0552578
|
||
|
|
22/2\02202/0\ 0.0501803
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00293643 -0.00635663 0.40118301
|
||
|
|
Singles 0.03480033 -0.11818435 -0.25308885
|
||
|
|
Pairs 0.05360698 -0.26285148 -0.56288983
|
||
|
|
Total 1.09134374 -0.38739247 -0.41479567
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -151.91148153
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 152.25797850
|
||
|
|
One electron energy -321.76921261
|
||
|
|
Two electron energy 110.93864761
|
||
|
|
Virial quotient -1.00044857
|
||
|
|
Correlation energy -0.41479567
|
||
|
|
!RSPT2 STATE 1.1 Energy -152.326277199456
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40461274
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.02842301
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -152.309586701935
|
||
|
|
|
||
|
|
Correlation energy -0.43446959
|
||
|
|
!RSPT3 STATE 1.1 Energy -152.345951112260
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 219.52 500 700 610 900 950 970 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 21.67 500 610 700 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 * 2296.50 346.33 817.26 792.90 334.21 1.78 3.89 0.01
|
||
|
|
REAL TIME * 2330.85 SEC
|
||
|
|
DISK USED * 1.55 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
IPEA shift= 0.25
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 4 Triplet
|
||
|
|
Number of electrons: 22
|
||
|
|
Maximum number of shells: 7
|
||
|
|
Maximum number of spin couplings: 1001
|
||
|
|
|
||
|
|
Reference space: 2131 conf 7476 CSFs
|
||
|
|
N elec internal: 73417 conf 425154 CSFs
|
||
|
|
N-1 el internal: 71713 conf 758187 CSFs
|
||
|
|
N-2 el internal: 37747 conf 679516 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 16
|
||
|
|
Maximum number of open shell orbitals in reference space: 10
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
||
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
||
|
|
Number of active orbitals: 10 ( 4 3 3 0 )
|
||
|
|
Number of external orbitals: 168 ( 64 37 45 22 )
|
||
|
|
|
||
|
|
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: 10
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -151.76317596
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-03
|
||
|
|
Number of N-2 electron functions: 169
|
||
|
|
Number of N-1 electron functions: 758187
|
||
|
|
|
||
|
|
Number of internal configurations: 106380
|
||
|
|
Number of singly external configurations: 33670317
|
||
|
|
Number of doubly external configurations: 616251
|
||
|
|
Total number of contracted configurations: 34392948
|
||
|
|
Total number of uncontracted configurations: 2551586899
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.30D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 58.50428779
|
||
|
|
Core energy: -151.57036476
|
||
|
|
Zeroth-order valence energy: -7.33292033
|
||
|
|
Zeroth-order total energy: -100.39899730
|
||
|
|
First-order energy: -51.36417866
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:42055178 words, CPU-Time: 3.06 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage:20489402 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 1.03965131 -0.01189539 -151.77507135 -0.01189539 -0.39260589 0.40D-01 0.55D-01 17.60
|
||
|
|
2 1 1 1.09440544 -0.41812441 -152.18130037 -0.40622902 0.00162771 0.54D-03 0.32D-03 38.39
|
||
|
|
3 1 1 1.09364303 -0.42054321 -152.18371917 -0.00241880 -0.00190600 0.19D-04 0.54D-05 59.12
|
||
|
|
4 1 1 1.09395721 -0.42070267 -152.18387863 -0.00015946 0.00009088 0.64D-06 0.26D-06 79.89
|
||
|
|
5 1 1 1.09398588 -0.42071358 -152.18388954 -0.00001091 -0.00005230 0.33D-07 0.81D-08 100.59
|
||
|
|
6 1 1 1.09399149 -0.42071540 -152.18389136 -0.00000181 0.00000370 0.16D-08 0.49D-09 121.26
|
||
|
|
7 1 1 1.09399288 -0.42071578 -152.18389173 -0.00000038 -0.00000196 0.10D-09 0.21D-10 141.86
|
||
|
|
8 1 1 1.09399302 -0.42071581 -152.18389177 -0.00000003 0.00000017 0.59D-11 0.14D-11 162.21
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.09399302 -0.39251790 -152.15569386
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00496451 0.00215984
|
||
|
|
Space S -0.12487129 0.03860286
|
||
|
|
Space P -0.26268211 0.05323032
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 6.3%
|
||
|
|
S 18.2% 49.2%
|
||
|
|
P 0.3% 20.4% 0.1%
|
||
|
|
|
||
|
|
Initialization: 2.8%
|
||
|
|
Other: 2.7%
|
||
|
|
|
||
|
|
Total CPU: 162.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00215984 gnorms= 0.03860286 gnormp= 0.05323032 gnorm= 1.09399302
|
||
|
|
ecorri= -0.00496451 ecorrs= -0.12487129 ecorrp= -0.26268211 ecorr= -0.42071581
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222002/0220/ 0.9161465
|
||
|
|
2222002/022/0 -0.2671695
|
||
|
|
22220020/220/ -0.1271992
|
||
|
|
222200/20220/ -0.0800926
|
||
|
|
2222000/2220/ -0.0794681
|
||
|
|
222200//\220/ -0.0737294
|
||
|
|
222200/202/02 -0.0675713
|
||
|
|
22220002/220/ 0.0671592
|
||
|
|
222200//\2/02 -0.0627099
|
||
|
|
222200/\/220/ 0.0509309
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.4
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00215984 -0.00496450 0.41007340
|
||
|
|
Singles 0.03860286 -0.12487122 -0.26768364
|
||
|
|
Pairs 0.05323032 -0.26268207 -0.56310556
|
||
|
|
Total 1.09399302 -0.39251779 -0.42071581
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -151.76317596
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 152.59267741
|
||
|
|
One electron energy -321.93222952
|
||
|
|
Two electron energy 111.24404996
|
||
|
|
Virial quotient -0.99732107
|
||
|
|
Correlation energy -0.42071581
|
||
|
|
!RSPT2 STATE 1.4 Energy -152.183891765915
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.00067946
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.54347348
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -152.167524610956
|
||
|
|
|
||
|
|
Correlation energy -0.44235460
|
||
|
|
!RSPT3 STATE 1.4 Energy -152.205530560892
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 219.52 500 700 610 900 950 970 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 21.67 500 610 700 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 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 3115.52 819.01 346.33 817.26 792.90 334.21 1.78 3.89 0.01
|
||
|
|
REAL TIME * 3159.64 SEC
|
||
|
|
DISK USED * 1.55 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: 2
|
||
|
|
Number of reference states: 1 Roots: 2
|
||
|
|
|
||
|
|
Reference symmetry: 4 Triplet
|
||
|
|
Number of electrons: 22
|
||
|
|
Maximum number of shells: 7
|
||
|
|
Maximum number of spin couplings: 1001
|
||
|
|
|
||
|
|
Reference space: 2131 conf 7476 CSFs
|
||
|
|
N elec internal: 73417 conf 425154 CSFs
|
||
|
|
N-1 el internal: 71713 conf 758187 CSFs
|
||
|
|
N-2 el internal: 37747 conf 679516 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 16
|
||
|
|
Maximum number of open shell orbitals in reference space: 10
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
||
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
||
|
|
Number of active orbitals: 10 ( 4 3 3 0 )
|
||
|
|
Number of external orbitals: 168 ( 64 37 45 22 )
|
||
|
|
|
||
|
|
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: 10
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
2 -151.67819853
|
||
|
|
1 -151.76317596
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.22D-02
|
||
|
|
Number of N-2 electron functions: 169
|
||
|
|
Number of N-1 electron functions: 758187
|
||
|
|
|
||
|
|
Number of internal configurations: 106380
|
||
|
|
Number of singly external configurations: 33670317
|
||
|
|
Number of doubly external configurations: 616251
|
||
|
|
Total number of contracted configurations: 34392948
|
||
|
|
Total number of uncontracted configurations: 2551586899
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.32D+00 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 58.50428779
|
||
|
|
Core energy: -151.57036476
|
||
|
|
Zeroth-order valence energy: -10.84200999
|
||
|
|
Zeroth-order total energy: -103.90808696
|
||
|
|
First-order energy: -47.77011157
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:42055178 words, CPU-Time: 3.07 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage:20489402 words, CPU-time: 0.00 seconds.
|
||
|
|
|
||
|
|
A level shift of 0.30 is applied.
|
||
|
|
|
||
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
||
|
|
1 1 2 1.03527366 -0.01058210 -151.68878063 -0.01058210 -0.34319956 0.35D-01 0.44D-01 30.33
|
||
|
|
2 1 2 1.08332012 -0.38005985 -152.05825837 -0.36947775 -0.00207172 0.34D-03 0.16D-03 50.21
|
||
|
|
3 1 2 1.08621862 -0.38287912 -152.06107765 -0.00281927 -0.00129804 0.94D-05 0.24D-05 70.02
|
||
|
|
4 1 2 1.08651416 -0.38301080 -152.06120933 -0.00013168 -0.00007592 0.30D-06 0.93D-07 89.84
|
||
|
|
5 1 2 1.08655850 -0.38302555 -152.06122408 -0.00001475 -0.00003120 0.13D-07 0.34D-08 109.60
|
||
|
|
6 1 2 1.08656542 -0.38302771 -152.06122624 -0.00000216 -0.00000311 0.60D-09 0.17D-09 129.23
|
||
|
|
7 1 2 1.08656692 -0.38302813 -152.06122666 -0.00000042 -0.00000106 0.32D-10 0.84D-11 148.89
|
||
|
|
8 1 2 1.08656719 -0.38302820 -152.06122673 -0.00000007 -0.00000014 0.18D-11 0.49D-12 168.82
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 2 1.08656719 -0.35705805 -152.03525657
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00710888 0.00329475
|
||
|
|
Space S -0.11985966 0.03729399
|
||
|
|
Space P -0.23008951 0.04597845
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 13.7%
|
||
|
|
S 17.0% 45.3%
|
||
|
|
P 0.2% 18.4% 0.1%
|
||
|
|
|
||
|
|
Initialization: 2.7%
|
||
|
|
Other: 2.6%
|
||
|
|
|
||
|
|
Total CPU: 168.8 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00329475 gnorms= 0.03729399 gnormp= 0.04597845 gnorm= 1.08656719
|
||
|
|
ecorri= -0.00710888 ecorrs= -0.11985966 ecorrp= -0.23008951 ecorr= -0.38302820
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222002/022/0 0.9173825
|
||
|
|
2222002/0220/ 0.2621044
|
||
|
|
2222002/020/2 -0.1058790
|
||
|
|
222200//\22/0 -0.0756945
|
||
|
|
2222000/222/0 -0.0731747
|
||
|
|
222200//\2//\ -0.0613094
|
||
|
|
222200/202\// 0.0592425
|
||
|
|
222200/202//\ -0.0542121
|
||
|
|
2222002/02//\ -0.0529219
|
||
|
|
222200//\2\// 0.0513872
|
||
|
|
22220002/22/0 0.0509188
|
||
|
|
222200/\/22/0 0.0507338
|
||
|
|
222/\020/22/0 -0.0506060
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 2.4
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00329475 -0.00710887 0.36777627
|
||
|
|
Singles 0.03729399 -0.11985962 -0.25715495
|
||
|
|
Pairs 0.04597845 -0.23008949 -0.49364952
|
||
|
|
Total 1.08656719 -0.35705797 -0.38302820
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -151.67819853
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 151.66455999
|
||
|
|
One electron energy -317.43970141
|
||
|
|
Two electron energy 106.87418689
|
||
|
|
Virial quotient -1.00261542
|
||
|
|
Correlation energy -0.38302820
|
||
|
|
!RSPT2 STATE 2.4 Energy -152.061226731560
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.47141898
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.19822752
|
||
|
|
|
||
|
|
!RSPT expec <2.4|H|2.4> -152.050808268612
|
||
|
|
|
||
|
|
Correlation energy -0.40486553
|
||
|
|
!RSPT3 STATE 2.4 Energy -152.083064055241
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 219.52 500 700 610 900 950 970 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 21.67 500 610 700 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 RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 3911.65 796.13 819.01 346.33 817.26 792.90 334.21 1.78 3.89 0.01
|
||
|
|
REAL TIME * 3966.56 SEC
|
||
|
|
DISK USED * 1.55 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -152.083064055241
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-152.08306406 -152.20553056 -152.34595111 -152.08479803 -152.20831858 -152.34611156 -151.67819853
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|