1203 lines
51 KiB
Plaintext
1203 lines
51 KiB
Plaintext
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Working directory : /state/partition1/1192649/molpro.WOpRHs7JKH/
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Global scratch directory : /state/partition1/1192649/molpro.WOpRHs7JKH/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1192649/molpro.WOpRHs7JKH/
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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(10,10)/aug-cc-pVTZ S0,triplet 1B1 calculation (complete valence p
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memory,2000,m
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file,2,ketene_sa2cas10_avtz_3b1.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,10,3,3,0
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closed,5,0,1,0
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wf,22,1,0
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wf,22,2,2
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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,22,2,2}
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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,22,2,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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 1B1 calculation (complete
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64 bit serial version DATE: 10-Dec-21 TIME: 15:01:42
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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_sa2cas10_avtz_3b1.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) = -0.41511134 -0.28076971
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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) = -151.92318768 -151.73765948
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -151.83042358
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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) = 7.19109167 7.19109167
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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 0.02
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REAL TIME * 2.82 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: 0.70 SEC, REAL TIME: 0.94 SEC
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SORT2 READ 34593670. AND WROTE 37398346. INTEGRALS IN 846 RECORDS. CPU TIME: 0.58 SEC, REAL TIME: 0.74 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 * 4.11 3.99 0.02
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REAL TIME * 7.75 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 ( 5 3 2 0 )
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Number of external orbitals: 168 ( 63 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: 5072 (16072 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=2
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Number of states: 1
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Number of CSFs: 7516 (11148 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: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 906 ( 27 closed/active, 361 closed/virtual, 0 active/active, 518 active/virtual )
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Total number of variables: 28126
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 18 53 0 -151.83042358 -151.83042358 -0.00000000 0.00008132 0.00000000 0.00000002 0.20E-07 1.06
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.64E-08)
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Final energy: -151.83042358
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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 1.00037
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3.1 2.00000 0.00000 1 1 s 1.00026
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4.1 2.00000 0.00000 3 2 s 0.94452 3 1 pz 0.29302
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5.1 2.00000 0.00000 1 2 s 0.72559 1 1 pz -0.32115 4 1 s 0.72021 4 3 s -0.32132
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6.1 1.00000 0.00000 1 2 s -0.29955 1 1 pz -0.54861 2 2 s -0.78763 2 1 pz 0.38436
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7.1 1.00000 0.00000 2 2 s -0.36943 2 1 pz -0.66211 2 3 pz 0.28112 3 1 pz 0.75784
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8.1 1.00000 0.00000 1 2 s -0.34503 1 5 s 1.94032 1 4 pz 0.81450 2 5 s -2.19237
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2 4 pz 0.60118 3 5 s 0.25038 4 4 s 0.88016
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9.1 1.00000 0.00000 1 2 s -0.32803 1 4 s 0.42729 1 5 s -0.73047 1 1 pz -0.54381
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1 4 pz -0.27270 2 2 s 1.24440 2 5 s 1.12911 2 1 pz 0.57469
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3 2 s -0.56744 3 4 s -0.41614 3 5 s -0.55332 3 1 pz 1.16463
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3 3 pz -0.28252
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10.1 1.00000 0.00000 1 2 s 0.81654 1 4 s -0.54738 1 5 s -0.43384 1 1 pz 1.06043
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1 2 pz 0.30529 2 2 s -0.63338 2 5 s 0.60972 2 1 pz 1.75717
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3 2 s -0.34725 3 4 s -0.50979 3 5 s -0.53901 3 1 pz 0.62984
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4 2 s 0.45989 4 3 s 0.59787
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1.2 1.00000 0.00000 2 1 px 0.55251 3 1 px 0.73788
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2.2 1.00000 0.00000 1 1 px 0.70135 2 1 px 0.30221 3 1 px -0.47662
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3.2 1.00000 0.00000 1 1 px -0.64462 2 1 px 0.97097 3 1 px -0.92206 3 3 px 0.31012
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1.3 2.00000 0.00000 1 1 py 0.69014 4 1 s 0.83672 4 3 s -0.43706
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2.3 1.00000 0.00000 2 1 py 0.50650 3 1 py 0.79210
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3.3 1.00000 0.00000 1 3 d1- -0.25239 2 1 py 0.95532 3 1 py -1.08419 3 3 py 0.28360
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4 3 s -0.54317
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CI Coefficients of symmetry 1
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=============================
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22000 220 20 0.96458897
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22000 220 02 -0.11308816
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22000 202 20 -0.08757612
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22000 022 20 -0.05602234
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22000 a2b ba 0.05366654
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22000 b2a ab 0.05366654
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Energy: -151.92318768
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CI Coefficients of symmetry 2
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=============================
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22a00 2a0 20 0.95908832
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22a00 2a0 02 -0.11106539
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22a00 0a2 20 -0.07455896
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22a00 aba 20 0.07013633
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22a00 a20 ba -0.06200578
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22a00 aab ba -0.05899991
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22a00 baa ab -0.05387592
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22a00 02a 20 0.05212486
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Energy: -151.73765948
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -151.923187681834
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Nuclear energy 58.50428779
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Kinetic energy 152.41321676
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One electron energy -322.52906535
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Two electron energy 112.10158987
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Virial ratio 1.99678486
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.41511135
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Dipole moment /Debye 0.00000000 0.00000000 -1.05510780
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -151.737659478077
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Nuclear energy 58.50428779
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Kinetic energy 151.25775117
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One electron energy -318.22056186
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Two electron energy 107.97861459
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Virial ratio 2.00317278
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!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.28076965
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Dipole moment /Debye 0.00000000 0.00000000 -0.71364526
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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> -0.415111347291 au = -1.055107802960 Debye
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!MCSCF expec <1.2|DMZ|1.2> -0.280769648477 au = -0.713645263797 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 -20.70453 3 1 s 0.99815
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2.1 2.00000 -11.40412 2 1 s 1.00037
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3.1 2.00000 -11.29504 1 1 s 1.00026
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4.1 2.00000 -1.27448 3 2 s 0.94452 3 1 pz 0.29302
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5.1 2.00000 -0.90660 1 2 s 0.72559 1 1 pz -0.32115 4 1 s 0.72021 4 3 s -0.32132
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6.1 1.97968 -1.09214 2 2 s -0.77970 2 1 pz -0.27319 3 1 pz 0.67880
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7.1 1.98156 -0.90549 1 2 s -0.31751 1 1 pz -0.55573 2 2 s -0.38069 2 1 pz 0.71777
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3 1 pz -0.36740
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8.1 0.49988 0.01413 1 2 s -0.31301 1 5 s 1.96341 1 4 pz 0.82557 2 5 s -2.23047
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2 4 pz 0.60842 3 5 s 0.26562 4 4 s 0.89102
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9.1 0.02451 0.64982 1 2 s -0.65023 1 4 s 0.62213 1 5 s -0.39099 1 1 pz -0.93204
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2 2 s 1.39532 2 5 s 0.66952 3 2 s -0.38315 3 5 s -0.27101
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3 1 pz 0.80650 3 3 pz -0.25910 4 2 s -0.34312 4 3 s -0.38652
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10.1 0.01387 1.27433 1 2 s 0.61023 1 4 s -0.32409 1 5 s -0.69125 1 1 pz 0.74518
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1 2 pz 0.28579 2 5 s 1.01449 2 1 pz 1.83758 3 2 s -0.54969
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3 4 s -0.63555 3 5 s -0.71790 3 1 pz 1.05230 4 2 s 0.35098
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4 3 s 0.48281
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1.2 1.95973 -0.67794 2 1 px 0.52289 3 1 px 0.77240
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2.2 1.48885 -0.32687 1 1 px 0.70012 2 1 px 0.33541 3 1 px -0.45716
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3.2 0.05113 0.33567 1 1 px -0.65019 2 1 px 0.97646 3 1 px -0.90345 3 3 px 0.30957
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1.3 2.00000 -0.66695 1 1 py 0.69014 4 1 s 0.83672 4 3 s -0.43706
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2.3 1.94607 -0.64653 2 1 py 0.49107 3 1 py 0.80943
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3.3 0.05470 0.28247 1 3 d1- -0.25333 2 1 py 0.96334 3 1 py -1.07132 3 3 py 0.28296
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4 3 s -0.54479
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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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22000 220 20 0.96392250
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22000 220 02 -0.11282113
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22000 202 20 -0.08722278
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22000 022 20 -0.05645818
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22000 a2b ba 0.05460599
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22000 b2a ab 0.05460599
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Energy: -151.92318768
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|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
22a00 2a0 20 0.95622730
|
|
22a00 2a0 02 -0.11114581
|
|
22a00 0a2 20 -0.07345295
|
|
22a00 aba 20 0.06560965
|
|
22a00 20a 20 -0.06506079
|
|
22a00 a20 ba -0.06251730
|
|
22a00 aab 20 -0.06021936
|
|
22a00 aab ba -0.05732318
|
|
22a00 02a 20 0.05628615
|
|
22a00 baa ab -0.05540673
|
|
|
|
Energy: -151.73765948
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|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 219.62 500 700 610 900 950 970 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 * 5.77 1.66 3.99 0.02
|
|
REAL TIME * 9.58 SEC
|
|
DISK USED * 662.65 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
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: 2522 conf 5072 CSFs
|
|
N elec internal: 74593 conf 248094 CSFs
|
|
N-1 el internal: 74329 conf 407814 CSFs
|
|
N-2 el internal: 41457 conf 348228 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 ( 5 3 2 0 )
|
|
Number of external orbitals: 168 ( 63 37 46 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: 0.95 MW
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|
|
|
|
|
Number of p-space configurations: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -151.92318768
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|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 407814
|
|
|
|
Number of internal configurations: 63000
|
|
Number of singly external configurations: 18119300
|
|
Number of doubly external configurations: 618909
|
|
Total number of contracted configurations: 18801209
|
|
Total number of uncontracted configurations: 1309124464
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 58.50428779
|
|
Core energy: -151.57023882
|
|
Zeroth-order valence energy: -11.66160604
|
|
Zeroth-order total energy: -104.72755707
|
|
First-order energy: -47.19563062
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21574339 words, CPU-Time: 2.14 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4491059 words, CPU-time: 0.00 seconds.
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|
|
|
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 1.03344812 -0.01003444 -151.93322212 -0.01003444 -0.37458730 0.33D-01 0.56D-01 10.83
|
|
2 1 1 1.09045942 -0.40152407 -152.32471176 -0.39148964 -0.00020324 0.77D-03 0.41D-03 21.01
|
|
3 1 1 1.08981348 -0.40489513 -152.32808281 -0.00337105 -0.00224617 0.27D-04 0.10D-04 31.12
|
|
4 1 1 1.09043403 -0.40518778 -152.32837547 -0.00029265 0.00003655 0.11D-05 0.41D-06 41.26
|
|
5 1 1 1.09049005 -0.40520895 -152.32839663 -0.00002116 -0.00006928 0.53D-07 0.20D-07 51.39
|
|
6 1 1 1.09050834 -0.40521453 -152.32840221 -0.00000558 0.00000130 0.32D-08 0.90D-09 61.52
|
|
7 1 1 1.09051119 -0.40521547 -152.32840315 -0.00000094 -0.00000280 0.18D-09 0.58D-10 71.60
|
|
8 1 1 1.09051194 -0.40521562 -152.32840330 -0.00000016 0.00000005 0.13D-10 0.30D-11 81.72
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09051194 -0.37806204 -152.30124972
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00668879 0.00296271
|
|
Space S -0.11258865 0.03365323
|
|
Space P -0.25878460 0.05389600
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.2%
|
|
S 24.4% 28.8%
|
|
P 0.4% 31.7% 0.2%
|
|
|
|
Initialization: 3.9%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 81.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00296271 gnorms= 0.03365323 gnormp= 0.05389600 gnorm= 1.09051194
|
|
ecorri= -0.00668879 ecorrs= -0.11258865 ecorrp= -0.25878460 ecorr= -0.40521562
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|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222000220220 0.9639225
|
|
2222000220202 -0.1128211
|
|
2222000/2\2/\ -0.0928006
|
|
2222000202220 -0.0872230
|
|
222/0\02/\220 0.0719899
|
|
2222000022220 -0.0564583
|
|
22/20\02202/\ 0.0558844
|
|
22220002/\2/\ 0.0516065
|
|
|
|
|
|
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 0.00296271 -0.00668875 0.39087699
|
|
Singles 0.03365323 -0.11258851 -0.24135008
|
|
Pairs 0.05389600 -0.25878452 -0.55474253
|
|
Total 1.09051194 -0.37806178 -0.40521562
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -151.92318768
|
|
Nuclear energy 58.50428779
|
|
Kinetic energy 152.25863619
|
|
One electron energy -321.74790651
|
|
Two electron energy 110.91521541
|
|
Virial quotient -1.00045821
|
|
Correlation energy -0.40521562
|
|
!RSPT2 STATE 1.1 Energy -152.328403304860
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.39625604
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.00718239
|
|
|
|
!RSPT expec <1.1|H|1.1> -152.311369015720
|
|
|
|
Correlation energy -0.42331638
|
|
!RSPT3 STATE 1.1 Energy -152.346504064404
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 219.62 500 700 610 900 950 970 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 * 381.85 376.07 1.66 3.99 0.02
|
|
REAL TIME * 392.23 SEC
|
|
DISK USED * 981.62 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: 2 Triplet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 2367 conf 7516 CSFs
|
|
N elec internal: 73564 conf 425427 CSFs
|
|
N-1 el internal: 73327 conf 759903 CSFs
|
|
N-2 el internal: 39998 conf 682691 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 ( 5 3 2 0 )
|
|
Number of external orbitals: 168 ( 63 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 -151.73765948
|
|
|
|
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: 759903
|
|
|
|
Number of internal configurations: 106538
|
|
Number of singly external configurations: 33749948
|
|
Number of doubly external configurations: 618909
|
|
Total number of contracted configurations: 34475395
|
|
Total number of uncontracted configurations: 2562993538
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 58.50428779
|
|
Core energy: -151.57023882
|
|
Zeroth-order valence energy: -13.70212709
|
|
Zeroth-order total energy: -106.76807812
|
|
First-order energy: -44.96958136
|
|
|
|
Diagonal Coupling coefficients finished. Storage:42968839 words, CPU-Time: 3.49 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:20497490 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 1.03660758 -0.01098227 -151.74864175 -0.01098227 -0.34152459 0.37D-01 0.47D-01 18.23
|
|
2 1 1 1.08877117 -0.38026782 -152.11792730 -0.36928554 -0.00310987 0.55D-03 0.30D-03 40.69
|
|
3 1 1 1.09295122 -0.38462714 -152.12228662 -0.00435932 -0.00191640 0.28D-04 0.80D-05 63.12
|
|
4 1 1 1.09356832 -0.38492062 -152.12258009 -0.00029348 -0.00013474 0.12D-05 0.60D-06 85.44
|
|
5 1 1 1.09372080 -0.38497191 -152.12263139 -0.00005129 -0.00006510 0.11D-06 0.29D-07 107.29
|
|
6 1 1 1.09375102 -0.38498120 -152.12264068 -0.00000930 -0.00000781 0.62D-08 0.30D-08 129.15
|
|
7 1 1 1.09375995 -0.38498399 -152.12264346 -0.00000278 -0.00000313 0.68D-09 0.18D-09 151.06
|
|
8 1 1 1.09376194 -0.38498451 -152.12264399 -0.00000052 -0.00000051 0.46D-10 0.21D-10 172.88
|
|
9 1 1 1.09376258 -0.38498468 -152.12264415 -0.00000017 -0.00000019 0.55D-11 0.14D-11 195.11
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.09376258 -0.35685590 -152.09451538
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00731183 0.00343715
|
|
Space S -0.11560113 0.04008297
|
|
Space P -0.23394295 0.05024246
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.2%
|
|
S 19.2% 51.4%
|
|
P 0.3% 18.7% 0.1%
|
|
|
|
Initialization: 2.6%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 195.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00343715 gnorms= 0.04008297 gnormp= 0.05024246 gnorm= 1.09376258
|
|
ecorri= -0.00731183 ecorrs= -0.11560113 ecorrp= -0.23394295 ecorr= -0.38498468
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/002/0220 0.9562273
|
|
2222/002/0202 -0.1111457
|
|
2222/000/2220 -0.0734533
|
|
2222/00//\220 -0.0695351
|
|
2222/0020/220 -0.0650615
|
|
2222/00/202\/ -0.0580243
|
|
2222/00//\2/\ 0.0577777
|
|
2222/0002/220 0.0562868
|
|
2222/00/\/220 0.0557699
|
|
2222/00//\2\/ -0.0535531
|
|
2222/00/202/\ 0.0524488
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00343715 -0.00731181 0.36920823
|
|
Singles 0.04008297 -0.11560107 -0.24942645
|
|
Pairs 0.05024246 -0.23394292 -0.50476646
|
|
Total 1.09376258 -0.35685580 -0.38498468
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -151.73765948
|
|
Nuclear energy 58.50428779
|
|
Kinetic energy 151.94316929
|
|
One electron energy -318.59842440
|
|
Two electron energy 107.97149245
|
|
Virial quotient -1.00118120
|
|
Correlation energy -0.38498468
|
|
!RSPT2 STATE 1.2 Energy -152.122644154815
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.25617865
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.65114118
|
|
|
|
!RSPT expec <1.2|H|1.2> -152.100431798291
|
|
|
|
Correlation energy -0.39678682
|
|
!RSPT3 STATE 1.2 Energy -152.134446293740
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 219.62 500 700 610 900 950 970 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 * 1266.74 884.89 376.07 1.66 3.99 0.02
|
|
REAL TIME * 1290.10 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: 2522 conf 5072 CSFs
|
|
N elec internal: 74593 conf 248094 CSFs
|
|
N-1 el internal: 74329 conf 407814 CSFs
|
|
N-2 el internal: 41457 conf 348228 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 ( 5 3 2 0 )
|
|
Number of external orbitals: 168 ( 63 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: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -151.92318768
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 407814
|
|
|
|
Number of internal configurations: 63000
|
|
Number of singly external configurations: 18119300
|
|
Number of doubly external configurations: 618909
|
|
Total number of contracted configurations: 18801209
|
|
Total number of uncontracted configurations: 1309124464
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 58.50428779
|
|
Core energy: -151.57023882
|
|
Zeroth-order valence energy: -7.73221839
|
|
Zeroth-order total energy: -100.79816941
|
|
First-order energy: -51.12501827
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21574339 words, CPU-Time: 1.69 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4491059 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 1.03130323 -0.00939097 -151.93257865 -0.00939097 -0.37235797 0.31D-01 0.55D-01 8.35
|
|
2 1 1 1.08851558 -0.39904859 -152.32223627 -0.38965762 -0.00038639 0.63D-03 0.39D-03 17.89
|
|
3 1 1 1.08785262 -0.40225731 -152.32544499 -0.00320872 -0.00214958 0.23D-04 0.91D-05 27.40
|
|
4 1 1 1.08843731 -0.40253110 -152.32571878 -0.00027379 0.00002671 0.88D-06 0.36D-06 36.92
|
|
5 1 1 1.08849311 -0.40255175 -152.32573943 -0.00002065 -0.00006453 0.42D-07 0.16D-07 46.34
|
|
6 1 1 1.08850927 -0.40255667 -152.32574435 -0.00000492 0.00000089 0.23D-08 0.76D-09 55.74
|
|
7 1 1 1.08851203 -0.40255757 -152.32574526 -0.00000090 -0.00000253 0.12D-09 0.45D-10 65.28
|
|
8 1 1 1.08851267 -0.40255770 -152.32574538 -0.00000013 0.00000003 0.81D-11 0.23D-11 75.11
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.08851267 -0.37600390 -152.29919158
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00657182 0.00283153
|
|
Space S -0.11105945 0.03200926
|
|
Space P -0.25837263 0.05367188
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.9%
|
|
S 25.1% 29.2%
|
|
P 0.3% 32.8% 0.1%
|
|
|
|
Initialization: 3.0%
|
|
Other: 3.5%
|
|
|
|
Total CPU: 75.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00283153 gnorms= 0.03200926 gnormp= 0.05367188 gnorm= 1.08851267
|
|
ecorri= -0.00657182 ecorrs= -0.11105945 ecorrp= -0.25837263 ecorr= -0.40255770
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222000220220 0.9639225
|
|
2222000220202 -0.1128211
|
|
2222000/2\2/\ -0.0928006
|
|
2222000202220 -0.0872230
|
|
222/0\02/\220 0.0719899
|
|
2222000022220 -0.0564583
|
|
22/20\02202/\ 0.0558844
|
|
22220002/\2/\ 0.0516065
|
|
|
|
|
|
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 0.00283153 -0.00657178 0.38848565
|
|
Singles 0.03200926 -0.11105933 -0.23780504
|
|
Pairs 0.05367188 -0.25837257 -0.55323831
|
|
Total 1.08851267 -0.37600368 -0.40255770
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -151.92318768
|
|
Nuclear energy 58.50428779
|
|
Kinetic energy 152.30457595
|
|
One electron energy -321.82935145
|
|
Two electron energy 110.99931828
|
|
Virial quotient -1.00013899
|
|
Correlation energy -0.40255770
|
|
!RSPT2 STATE 1.1 Energy -152.325745384058
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40267232
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.02349095
|
|
|
|
!RSPT expec <1.1|H|1.1> -152.312022427430
|
|
|
|
Correlation energy -0.42325156
|
|
!RSPT3 STATE 1.1 Energy -152.346439237728
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 219.62 500 700 610 900 950 970 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 * 1610.64 343.90 884.89 376.07 1.66 3.99 0.02
|
|
REAL TIME * 1639.55 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: 2 Triplet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 2367 conf 7516 CSFs
|
|
N elec internal: 73564 conf 425427 CSFs
|
|
N-1 el internal: 73327 conf 759903 CSFs
|
|
N-2 el internal: 39998 conf 682691 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 ( 5 3 2 0 )
|
|
Number of external orbitals: 168 ( 63 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 -151.73765948
|
|
|
|
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: 759903
|
|
|
|
Number of internal configurations: 106538
|
|
Number of singly external configurations: 33749948
|
|
Number of doubly external configurations: 618909
|
|
Total number of contracted configurations: 34475395
|
|
Total number of uncontracted configurations: 2562993538
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 58.50428779
|
|
Core energy: -151.57023882
|
|
Zeroth-order valence energy: -10.02435391
|
|
Zeroth-order total energy: -103.09030493
|
|
First-order energy: -48.64735454
|
|
|
|
Diagonal Coupling coefficients finished. Storage:42968839 words, CPU-Time: 2.93 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:20497490 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 1.03104898 -0.00931469 -151.74697417 -0.00931469 -0.33503711 0.31D-01 0.46D-01 15.86
|
|
2 1 1 1.08119288 -0.37098585 -152.10864533 -0.36167116 -0.00290658 0.44D-03 0.26D-03 36.98
|
|
3 1 1 1.08478771 -0.37487991 -152.11253939 -0.00389406 -0.00173151 0.19D-04 0.63D-05 58.04
|
|
4 1 1 1.08529961 -0.37512195 -152.11278143 -0.00024204 -0.00011530 0.75D-06 0.34D-06 79.06
|
|
5 1 1 1.08540696 -0.37515808 -152.11281756 -0.00003613 -0.00005335 0.45D-07 0.15D-07 100.01
|
|
6 1 1 1.08542746 -0.37516435 -152.11282383 -0.00000627 -0.00000589 0.25D-08 0.10D-08 121.44
|
|
7 1 1 1.08543256 -0.37516594 -152.11282542 -0.00000159 -0.00000223 0.18D-09 0.59D-10 142.53
|
|
8 1 1 1.08543365 -0.37516622 -152.11282569 -0.00000027 -0.00000033 0.12D-10 0.44D-11 163.44
|
|
9 1 1 1.08543393 -0.37516629 -152.11282576 -0.00000007 -0.00000011 0.91D-12 0.30D-12 184.73
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.08543393 -0.34953611 -152.08719558
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00693181 0.00298197
|
|
Space S -0.11080687 0.03396347
|
|
Space P -0.23179743 0.04848850
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.7%
|
|
S 19.4% 52.1%
|
|
P 0.2% 18.6% 0.1%
|
|
|
|
Initialization: 2.4%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 184.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00298197 gnorms= 0.03396347 gnormp= 0.04848850 gnorm= 1.08543393
|
|
ecorri= -0.00693181 ecorrs= -0.11080687 ecorrp= -0.23179743 ecorr= -0.37516629
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/002/0220 0.9562273
|
|
2222/002/0202 -0.1111457
|
|
2222/000/2220 -0.0734533
|
|
2222/00//\220 -0.0695351
|
|
2222/0020/220 -0.0650615
|
|
2222/00/202\/ -0.0580243
|
|
2222/00//\2/\ 0.0577777
|
|
2222/0002/220 0.0562868
|
|
2222/00/\/220 0.0557699
|
|
2222/00//\2\/ -0.0535531
|
|
2222/00/202/\ 0.0524488
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00298197 -0.00693180 0.36028606
|
|
Singles 0.03396347 -0.11080684 -0.23786381
|
|
Pairs 0.04848850 -0.23179741 -0.49758853
|
|
Total 1.08543393 -0.34953605 -0.37516629
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -151.73765948
|
|
Nuclear energy 58.50428779
|
|
Kinetic energy 151.86737802
|
|
One electron energy -318.49604703
|
|
Two electron energy 107.87893348
|
|
Virial quotient -1.00161620
|
|
Correlation energy -0.37516629
|
|
!RSPT2 STATE 1.2 Energy -152.112825764038
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.28755523
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.73089248
|
|
|
|
!RSPT expec <1.2|H|1.2> -152.102133956763
|
|
|
|
Correlation energy -0.39561298
|
|
!RSPT3 STATE 1.2 Energy -152.133272457967
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 219.62 500 700 610 900 950 970 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 * 2468.13 857.49 343.90 884.89 376.07 1.66 3.99 0.02
|
|
REAL TIME * 2507.89 SEC
|
|
DISK USED * 1.55 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -152.133272457967
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-152.13327246 -152.34643924 -152.13444629 -152.34650406 -151.73765948
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|