1194 lines
50 KiB
Plaintext
1194 lines
50 KiB
Plaintext
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Working directory : /state/partition1/1192580/molpro.MD5d56a8n9/
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Global scratch directory : /state/partition1/1192580/molpro.MD5d56a8n9/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1192580/molpro.MD5d56a8n9/
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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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***,ketene, CASPT3(10,9)/aug-cc-pVTZ S0, triplet 1A2 calculation (complete valence p
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memory,2000,m
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file,2,ketene_sa2cas9_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,9,3,3,0
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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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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,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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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(10,9)/aug-cc-pVTZ S0, triplet 1A2 calculation (complete
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64 bit serial version DATE: 10-Dec-21 TIME: 11:21:51
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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_sa2cas9_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) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.37095507 -1.03298812
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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(1:2) = -151.91300162 -151.76885608
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -151.84092885
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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(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 7.33612822 7.33612822
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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) = -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 * 0.19 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: 0.93 SEC
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SORT2 READ 34593670. AND WROTE 37398346. INTEGRALS IN 846 RECORDS. CPU TIME: 0.57 SEC, REAL TIME: 0.76 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 * 4.04 3.92 0.01
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REAL TIME * 5.12 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: 9 ( 4 3 2 0 )
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Number of external orbitals: 169 ( 64 37 46 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: 1408 (4036 determinants, 15876 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: 1
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Number of CSFs: 1892 (2652 determinants, 10584 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: 847 ( 22 closed/active, 366 closed/virtual, 0 active/active, 459 active/virtual )
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Total number of variables: 7535
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 13 46 0 -151.84092885 -151.84092885 -0.00000000 0.00004240 0.00000000 0.00000002 0.10E-07 0.68
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.72E-08)
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Final energy: -151.84092885
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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 0.99815
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2.1 2.00000 0.00000 2 1 s 0.99984
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3.1 2.00000 0.00000 1 1 s 0.99993
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4.1 2.00000 0.00000 3 2 s 0.93454 3 1 pz 0.27832
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5.1 2.00000 0.00000 1 2 s 0.71770 1 1 pz -0.31400 4 1 s 0.71990 4 3 s -0.31242
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6.1 1.00000 0.00000 1 2 s -0.27093 1 4 s 0.26544 1 1 pz -0.50036 2 2 s -0.82435
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3 1 pz 0.29648
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7.1 1.00000 0.00000 1 1 pz 0.32622 2 1 pz -0.70757 2 3 pz 0.27944 3 1 pz 0.70672
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8.1 1.00000 0.00000 1 2 s -0.50197 1 4 s 0.58212 1 1 pz -0.68091 2 2 s 1.25096
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2 5 s 0.48056 2 1 pz 0.35157 3 2 s -0.52387 3 4 s -0.31512
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3 5 s -0.39781 3 1 pz 1.00934 3 3 pz -0.25430
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9.1 1.00000 0.00000 1 2 s 0.75870 1 4 s -0.54629 1 5 s -0.63073 1 1 pz 0.97565
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1 2 pz 0.27510 2 2 s -0.35259 2 5 s 0.85527 2 1 pz 1.79610
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3 2 s -0.41303 3 4 s -0.57936 3 5 s -0.64271 3 1 pz 0.78764
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4 2 s 0.44379 4 3 s 0.60358
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1.2 1.00000 0.00000 2 1 px 0.53925 3 1 px 0.70222
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2.2 1.00000 0.00000 1 1 px 0.70718 2 1 px 0.26252 3 1 px -0.50183
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3.2 1.00000 0.00000 1 1 px -0.67567 2 1 px 0.95157 3 1 px -0.79789
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1.3 2.00000 0.00000 1 1 py 0.67610 4 1 s 0.85079 4 3 s -0.41101
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2.3 1.00000 0.00000 2 1 py 0.48846 3 1 py 0.77722
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3.3 1.00000 0.00000 2 1 py 0.85826 3 1 py -0.63588 4 1 s -0.33580
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CI Coefficients of symmetry 1
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=============================
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2200 220 20 0.95882765
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2200 220 02 -0.11190849
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2200 202 20 -0.10563290
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2200 2ba 20 -0.05613018
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2200 2ab 20 0.05613018
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2200 022 20 -0.05275540
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Energy: -151.91300162
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CI Coefficients of symmetry 4
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=============================
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2200 2a0 2a 0.95924287
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2200 20a 2a -0.12037754
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2200 aba 2a 0.09128143
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2200 0a2 2a -0.08275356
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2200 a20 a2 -0.07201108
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2200 02a 2a 0.06166840
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2200 baa a2 0.05785348
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Energy: -151.76885608
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -151.913001618374
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Nuclear energy 58.50428779
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Kinetic energy 151.86998097
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One electron energy -321.77979638
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Two electron energy 111.36250697
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Virial ratio 2.00028327
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.37095507
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Dipole moment /Debye 0.00000000 0.00000000 -0.94287373
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Results for state 1.4
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=====================
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!MCSCF STATE 1.4 Energy -151.768856077383
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Nuclear energy 58.50428779
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Kinetic energy 152.20773865
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One electron energy -322.00184768
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Two electron energy 111.72870381
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Virial ratio 1.99711656
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!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.03298812
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Dipole moment /Debye 0.00000000 0.00000000 -2.62559392
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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> -0.370955067419 au = -0.942873734326 Debye
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!MCSCF expec <1.4|DMZ|1.4> -1.032988121702 au = -2.625593915188 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 -20.61387 3 1 s 0.99815
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2.1 2.00000 -11.28485 2 1 s 0.99984
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3.1 2.00000 -11.25161 1 1 s 0.99993
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4.1 2.00000 -1.20590 3 2 s 0.93454 3 1 pz 0.27832
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5.1 2.00000 -0.86769 1 2 s 0.71770 1 1 pz -0.31400 4 1 s 0.71990 4 3 s -0.31242
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6.1 1.98127 -1.00053 2 2 s -0.77671 3 1 pz 0.66020
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7.1 1.97947 -0.82568 1 2 s 0.32238 1 1 pz 0.55736 2 2 s 0.33191 2 1 pz -0.70335
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3 1 pz 0.39280
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8.1 0.02625 0.67050 1 2 s -0.69135 1 4 s 0.70935 1 1 pz -0.92301 2 2 s 1.30151
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3 2 s -0.38968 3 1 pz 0.75152 4 2 s -0.33768 4 3 s -0.40069
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9.1 0.01283 1.35291 1 2 s 0.59184 1 4 s -0.36535 1 5 s -0.65578 1 1 pz 0.75156
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1 2 pz 0.26531 2 5 s 0.95454 2 1 pz 1.82269 3 2 s -0.54131
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3 4 s -0.64367 3 5 s -0.72736 3 1 pz 1.03516 4 2 s 0.36500
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4 3 s 0.51326
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1.2 1.95701 -0.59774 2 1 px 0.50293 3 1 px 0.74775
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2.2 1.47726 -0.27350 1 1 px 0.72254 2 1 px 0.29010 3 1 px -0.45268
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3.2 0.06556 0.35410 1 1 px -0.66820 2 1 px 0.96338 3 1 px -0.78583
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1.3 2.00000 -0.62288 1 1 py 0.67610 4 1 s 0.85079 4 3 s -0.41101
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2.3 1.96275 -0.58946 2 1 py 0.45788 3 1 py 0.79917
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3.3 0.53760 0.07168 2 1 py 0.87496 3 1 py -0.60806 4 1 s -0.33886
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Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
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Reoptimze the CI vectors with pseudo canonical orbitals
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CI Coefficients of symmetry 1
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=============================
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2200 220 20 0.95511463
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2200 220 02 -0.10960257
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2200 202 20 -0.10518569
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2200 2ba 20 -0.06007031
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2200 2ab 20 0.06007031
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2200 220 ab 0.05563312
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2200 220 ba -0.05563312
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2200 022 20 -0.05225280
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2200 b2a ab 0.05004838
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2200 a2b ba 0.05004838
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Energy: -151.91300162
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CI Coefficients of symmetry 4
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=============================
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2200 2a0 2a 0.95682906
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2200 20a 2a -0.12280029
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2200 0a2 2a -0.08254671
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2200 aba 2a 0.08013702
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2200 a20 a2 -0.07066534
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2200 02a 2a 0.06753940
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2200 a20 2a -0.06671980
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2200 baa a2 0.06133874
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2200 aab 2a -0.06093619
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Energy: -151.76885608
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 217.91 500 700 610 900 950 970 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 * 5.11 1.07 3.92 0.01
|
|
REAL TIME * 6.35 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 825 conf 1408 CSFs
|
|
N elec internal: 19143 conf 48762 CSFs
|
|
N-1 el internal: 22708 conf 96948 CSFs
|
|
N-2 el internal: 15210 conf 102870 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 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 9 ( 4 3 2 0 )
|
|
Number of external orbitals: 169 ( 64 37 46 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.29 sec, npass= 1 Memory used: 0.83 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -151.91300162
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 96948
|
|
|
|
Number of internal configurations: 12516
|
|
Number of singly external configurations: 4317654
|
|
Number of doubly external configurations: 531717
|
|
Total number of contracted configurations: 4861887
|
|
Total number of uncontracted configurations: 389493102
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 58.50428779
|
|
Core energy: -151.57003840
|
|
Zeroth-order valence energy: -12.08770778
|
|
Zeroth-order total energy: -105.15345839
|
|
First-order energy: -46.75954323
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.24 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 686201 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 1.03342033 -0.01002610 -151.92302772 -0.01002610 -0.38231891 0.33D-01 0.56D-01 1.74
|
|
2 1 1 1.09201730 -0.41447446 -152.32747607 -0.40444836 -0.00080592 0.42D-03 0.20D-03 4.20
|
|
3 1 1 1.09280987 -0.41682733 -152.32982895 -0.00235288 -0.00153178 0.13D-04 0.29D-05 6.61
|
|
4 1 1 1.09306701 -0.41695254 -152.32995416 -0.00012521 -0.00001249 0.38D-06 0.11D-06 9.03
|
|
5 1 1 1.09310218 -0.41696464 -152.32996626 -0.00001210 -0.00003752 0.17D-07 0.35D-08 11.44
|
|
6 1 1 1.09310771 -0.41696639 -152.32996801 -0.00000175 -0.00000067 0.80D-09 0.17D-09 13.89
|
|
7 1 1 1.09310895 -0.41696673 -152.32996835 -0.00000034 -0.00000127 0.45D-10 0.74D-11 16.25
|
|
8 1 1 1.09310912 -0.41696677 -152.32996839 -0.00000004 -0.00000004 0.27D-11 0.42D-12 18.63
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09310912 -0.38903403 -152.30203565
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00564670 0.00272481
|
|
Space S -0.11550722 0.03452827
|
|
Space P -0.26788011 0.05585605
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.3%
|
|
S 19.4% 18.3%
|
|
P 0.4% 50.7% 0.5%
|
|
|
|
Initialization: 4.3%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 18.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00272481 gnorms= 0.03452827 gnormp= 0.05585605 gnorm= 1.09310912
|
|
ecorri= -0.00564670 ecorrs= -0.11550722 ecorrp= -0.26788011 ecorr= -0.41696677
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222200220220 0.9551146
|
|
222200220202 -0.1096025
|
|
222200202220 -0.1051859
|
|
222200/2\2/\ -0.0852899
|
|
2222002/\220 0.0849523
|
|
2222002202/\ 0.0786769
|
|
222/\02/\220 -0.0759944
|
|
2222002/\2/\ 0.0652904
|
|
222200022220 -0.0522528
|
|
|
|
|
|
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 0.00272481 -0.00564670 0.40486243
|
|
Singles 0.03452827 -0.11550717 -0.24760128
|
|
Pairs 0.05585605 -0.26788009 -0.57422792
|
|
Total 1.09310912 -0.38903396 -0.41696677
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -151.91300162
|
|
Nuclear energy 58.50428779
|
|
Kinetic energy 152.13395671
|
|
One electron energy -321.55697353
|
|
Two electron energy 110.72271735
|
|
Virial quotient -1.00128842
|
|
Correlation energy -0.41696677
|
|
!RSPT2 STATE 1.1 Energy -152.329968388232
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40625581
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.03259928
|
|
|
|
!RSPT expec <1.1|H|1.1> -152.309851458644
|
|
|
|
Correlation energy -0.43380018
|
|
!RSPT3 STATE 1.1 Energy -152.346801801290
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 217.91 500 700 610 900 950 970 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 * 65.62 60.51 1.07 3.92 0.01
|
|
REAL TIME * 68.59 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: 4 Triplet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 646 conf 1892 CSFs
|
|
N elec internal: 18615 conf 78096 CSFs
|
|
N-1 el internal: 21559 conf 172917 CSFs
|
|
N-2 el internal: 12946 conf 190914 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 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 9 ( 4 3 2 0 )
|
|
Number of external orbitals: 169 ( 64 37 46 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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -151.76885608
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 172917
|
|
|
|
Number of internal configurations: 19496
|
|
Number of singly external configurations: 7671753
|
|
Number of doubly external configurations: 531717
|
|
Total number of contracted configurations: 8222966
|
|
Total number of uncontracted configurations: 722033581
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.30D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 58.50428779
|
|
Core energy: -151.57003840
|
|
Zeroth-order valence energy: -11.36855859
|
|
Zeroth-order total energy: -104.43430920
|
|
First-order energy: -47.33454688
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6442827 words, CPU-Time: 0.34 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1871487 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 1.04217901 -0.01265370 -151.78150978 -0.01265370 -0.39435072 0.42D-01 0.57D-01 1.85
|
|
2 1 1 1.09986823 -0.42647403 -152.19533011 -0.41382033 0.00021988 0.48D-03 0.25D-03 5.84
|
|
3 1 1 1.10121188 -0.42916552 -152.19802160 -0.00269149 -0.00171224 0.17D-04 0.33D-05 9.80
|
|
4 1 1 1.10145043 -0.42929273 -152.19814880 -0.00012721 0.00002349 0.54D-06 0.20D-06 13.75
|
|
5 1 1 1.10150362 -0.42931063 -152.19816671 -0.00001791 -0.00004479 0.31D-07 0.55D-08 17.72
|
|
6 1 1 1.10150843 -0.42931220 -152.19816827 -0.00000156 0.00000084 0.15D-08 0.39D-09 21.69
|
|
7 1 1 1.10151059 -0.42931280 -152.19816888 -0.00000061 -0.00000163 0.11D-09 0.17D-10 25.60
|
|
8 1 1 1.10151073 -0.42931284 -152.19816891 -0.00000003 0.00000004 0.67D-11 0.13D-11 29.51
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.10151073 -0.39885962 -152.16771569
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00434811 0.00206485
|
|
Space S -0.12408157 0.04232931
|
|
Space P -0.27042994 0.05711658
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.8%
|
|
S 18.4% 33.6%
|
|
P 0.3% 39.7% 0.3%
|
|
|
|
Initialization: 1.8%
|
|
Other: 3.0%
|
|
|
|
Total CPU: 29.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00206485 gnorms= 0.04232931 gnormp= 0.05711658 gnorm= 1.10151073
|
|
ecorri= -0.00434811 ecorrs= -0.12408157 ecorrp= -0.27042994 ecorr= -0.42931284
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002/022/ 0.9568291
|
|
22220020/22/ -0.1228005
|
|
222200//\22/ -0.0829658
|
|
2222000/222/ -0.0825469
|
|
222200/202/2 -0.0706647
|
|
22220002/22/ 0.0675398
|
|
222200//\2/2 -0.0669742
|
|
222200/2022/ -0.0667192
|
|
222200/\/22/ 0.0558063
|
|
|
|
|
|
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 0.00206485 -0.00434811 0.41995255
|
|
Singles 0.04232931 -0.12408151 -0.26711050
|
|
Pairs 0.05711658 -0.27042991 -0.58215488
|
|
Total 1.10151073 -0.39885952 -0.42931284
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -151.76885608
|
|
Nuclear energy 58.50428779
|
|
Kinetic energy 152.45815024
|
|
One electron energy -321.68317818
|
|
Two electron energy 110.98072147
|
|
Virial quotient -0.99829474
|
|
Correlation energy -0.42931284
|
|
!RSPT2 STATE 1.4 Energy -152.198168914133
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.95287216
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.42195945
|
|
|
|
!RSPT expec <1.4|H|1.4> -152.168689847890
|
|
|
|
Correlation energy -0.44042120
|
|
!RSPT3 STATE 1.4 Energy -152.209277277738
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 217.91 500 700 610 900 950 970 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 * 179.14 113.52 60.51 1.07 3.92 0.01
|
|
REAL TIME * 184.62 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)
|
|
|
|
|
|
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: 825 conf 1408 CSFs
|
|
N elec internal: 19143 conf 48762 CSFs
|
|
N-1 el internal: 22708 conf 96948 CSFs
|
|
N-2 el internal: 15210 conf 102870 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 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 9 ( 4 3 2 0 )
|
|
Number of external orbitals: 169 ( 64 37 46 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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -151.91300162
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 96948
|
|
|
|
Number of internal configurations: 12516
|
|
Number of singly external configurations: 4317654
|
|
Number of doubly external configurations: 531717
|
|
Total number of contracted configurations: 4861887
|
|
Total number of uncontracted configurations: 389493102
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 58.50428779
|
|
Core energy: -151.57003840
|
|
Zeroth-order valence energy: -8.16848878
|
|
Zeroth-order total energy: -101.23423939
|
|
First-order energy: -50.67876223
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.25 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 686201 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 1.03200823 -0.00960247 -151.92260409 -0.00960247 -0.38023973 0.32D-01 0.56D-01 1.29
|
|
2 1 1 1.09021923 -0.41182862 -152.32483024 -0.40222615 -0.00086840 0.37D-03 0.20D-03 3.64
|
|
3 1 1 1.09094704 -0.41408671 -152.32708833 -0.00225809 -0.00147505 0.11D-04 0.27D-05 5.98
|
|
4 1 1 1.09119680 -0.41420672 -152.32720834 -0.00012001 -0.00001640 0.31D-06 0.10D-06 8.33
|
|
5 1 1 1.09122963 -0.41421798 -152.32721960 -0.00001126 -0.00003504 0.13D-07 0.31D-08 10.67
|
|
6 1 1 1.09123492 -0.41421965 -152.32722127 -0.00000167 -0.00000085 0.58D-09 0.14D-09 13.03
|
|
7 1 1 1.09123605 -0.41421996 -152.32722158 -0.00000031 -0.00000115 0.31D-10 0.62D-11 15.38
|
|
8 1 1 1.09123621 -0.41422000 -152.32722162 -0.00000004 -0.00000005 0.17D-11 0.34D-12 17.74
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09123621 -0.38684914 -152.29985075
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00549916 0.00253698
|
|
Space S -0.11407700 0.03320510
|
|
Space P -0.26727298 0.05549414
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 20.0% 18.7%
|
|
P 0.4% 51.6% 0.6%
|
|
|
|
Initialization: 2.3%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 17.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00253698 gnorms= 0.03320510 gnormp= 0.05549414 gnorm= 1.09123621
|
|
ecorri= -0.00549916 ecorrs= -0.11407700 ecorrp= -0.26727298 ecorr= -0.41422000
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222200220220 0.9551146
|
|
222200220202 -0.1096025
|
|
222200202220 -0.1051859
|
|
222200/2\2/\ -0.0852899
|
|
2222002/\220 0.0849523
|
|
2222002202/\ 0.0786769
|
|
222/\02/\220 -0.0759944
|
|
2222002/\2/\ 0.0652904
|
|
222200022220 -0.0522528
|
|
|
|
|
|
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 0.00253698 -0.00549915 0.40244346
|
|
Singles 0.03320510 -0.11407696 -0.24429662
|
|
Pairs 0.05549414 -0.26727296 -0.57236684
|
|
Total 1.09123621 -0.38684907 -0.41422000
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -151.91300162
|
|
Nuclear energy 58.50428779
|
|
Kinetic energy 152.13172213
|
|
One electron energy -321.55110967
|
|
Two electron energy 110.71960026
|
|
Virial quotient -1.00128507
|
|
Correlation energy -0.41422000
|
|
!RSPT2 STATE 1.1 Energy -152.327221618108
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40071485
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.01851557
|
|
|
|
!RSPT expec <1.1|H|1.1> -152.310391927671
|
|
|
|
Correlation energy -0.43364670
|
|
!RSPT3 STATE 1.1 Energy -152.346648316795
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 217.91 500 700 610 900 950 970 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 * 238.50 59.36 113.52 60.51 1.07 3.92 0.01
|
|
REAL TIME * 245.44 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)
|
|
|
|
|
|
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: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 646 conf 1892 CSFs
|
|
N elec internal: 18615 conf 78096 CSFs
|
|
N-1 el internal: 21559 conf 172917 CSFs
|
|
N-2 el internal: 12946 conf 190914 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 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 9 ( 4 3 2 0 )
|
|
Number of external orbitals: 169 ( 64 37 46 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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -151.76885608
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 172917
|
|
|
|
Number of internal configurations: 19496
|
|
Number of singly external configurations: 7671753
|
|
Number of doubly external configurations: 531717
|
|
Total number of contracted configurations: 8222966
|
|
Total number of uncontracted configurations: 722033581
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.30D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 58.50428779
|
|
Core energy: -151.57003840
|
|
Zeroth-order valence energy: -7.67242309
|
|
Zeroth-order total energy: -100.73817369
|
|
First-order energy: -51.03068238
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6442827 words, CPU-Time: 0.43 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1871487 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 1.03542942 -0.01062883 -151.77948490 -0.01062883 -0.38613377 0.35D-01 0.55D-01 2.08
|
|
2 1 1 1.09175035 -0.41585182 -152.18470790 -0.40522299 0.00003999 0.36D-03 0.22D-03 6.03
|
|
3 1 1 1.09280268 -0.41822173 -152.18707781 -0.00236991 -0.00152827 0.12D-04 0.26D-05 10.11
|
|
4 1 1 1.09302688 -0.41833532 -152.18719139 -0.00011359 0.00001276 0.32D-06 0.13D-06 14.10
|
|
5 1 1 1.09306561 -0.41834842 -152.18720450 -0.00001311 -0.00003696 0.16D-07 0.34D-08 18.15
|
|
6 1 1 1.09307019 -0.41834988 -152.18720596 -0.00000146 0.00000029 0.66D-09 0.20D-09 22.13
|
|
7 1 1 1.09307156 -0.41835026 -152.18720634 -0.00000038 -0.00000123 0.37D-10 0.75D-11 26.18
|
|
8 1 1 1.09307170 -0.41835029 -152.18720637 -0.00000004 0.00000001 0.20D-11 0.46D-12 30.12
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09307170 -0.39042878 -152.15928486
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00401631 0.00166723
|
|
Space S -0.11845737 0.03590319
|
|
Space P -0.26795510 0.05550128
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 18.4% 33.4%
|
|
P 0.3% 39.4% 0.3%
|
|
|
|
Initialization: 2.0%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 30.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00166723 gnorms= 0.03590319 gnormp= 0.05550128 gnorm= 1.09307170
|
|
ecorri= -0.00401631 ecorrs= -0.11845737 ecorrp= -0.26795510 ecorr= -0.41835029
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002/022/ 0.9568291
|
|
22220020/22/ -0.1228005
|
|
222200//\22/ -0.0829658
|
|
2222000/222/ -0.0825469
|
|
222200/202/2 -0.0706647
|
|
22220002/22/ 0.0675398
|
|
222200//\2/2 -0.0669742
|
|
222200/2022/ -0.0667192
|
|
222200/\/22/ 0.0558063
|
|
|
|
|
|
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 0.00166723 -0.00401631 0.40974315
|
|
Singles 0.03590319 -0.11845733 -0.25385765
|
|
Pairs 0.05550128 -0.26795508 -0.57423579
|
|
Total 1.09307170 -0.39042872 -0.41835029
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -151.76885608
|
|
Nuclear energy 58.50428779
|
|
Kinetic energy 152.45992685
|
|
One electron energy -321.71232603
|
|
Two electron energy 111.02083187
|
|
Virial quotient -0.99821120
|
|
Correlation energy -0.41835029
|
|
!RSPT2 STATE 1.4 Energy -152.187206370416
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.98150595
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.49473928
|
|
|
|
!RSPT expec <1.4|H|1.4> -152.170062040079
|
|
|
|
Correlation energy -0.43854689
|
|
!RSPT3 STATE 1.4 Energy -152.207402966760
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 217.91 500 700 610 900 950 970 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 * 353.70 115.19 59.36 113.52 60.51 1.07 3.92 0.01
|
|
REAL TIME * 363.32 SEC
|
|
DISK USED * 662.65 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -152.207402966760
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-152.20740297 -152.34664832 -152.20927728 -152.34680180 -151.76885608
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|