1211 lines
50 KiB
Plaintext
1211 lines
50 KiB
Plaintext
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Working directory : /state/partition1/1192631/molpro.P0hd7eGgDb/
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Global scratch directory : /state/partition1/1192631/molpro.P0hd7eGgDb/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1192631/molpro.P0hd7eGgDb/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,ketene, CASPT3(10,9)/aug-cc-pVTZ S0,1A" calculation (complete valence pi active
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memory,2000,m
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file,2,ketene_sa2cas9_avtz_1as.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 S1 optimised geometry
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C 2.04306304 0.00000000 -0.93056721
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C 0.00400918 0.00000000 0.83531393
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O -2.23710378 0.00000000 0.46984584
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H 1.63603518 0.00000000 -2.93687368
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H 3.96212800 0.00000000 -0.26649149}
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BASIS=AVTZ
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INT
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{MULTI
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occ,12,3
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closed,6,0
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wf,22,1,0
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wf,22,2,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,22,1,0}
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{RS3,shift=0.3
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wf,22,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,22,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,22,2,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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(10,9)/aug-cc-pVTZ S0,1A" calculation (complete valence
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64 bit serial version DATE: 10-Dec-21 TIME: 14:02:56
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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_1as.wfu assigned. Implementation=df Size= 19.60 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(1:2) = 0.24553627 0.86106856
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_DMY(2) = 0.00000000
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_DMZ(1:2) = 0.13496629 -0.44263425
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_DMX_SCF = 0.49061413
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.14273971
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_HOMO = 2.20000000
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_EHOMO = -0.34048749
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_LUMO = 10.10000000
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_ELUMO = 0.03256014
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_ENERGY(1:2) = -151.85982872 -151.82484655
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -151.84233764
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_ENUC = 57.06373237
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_DATE = 14-Oct-21
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_LASTORB = MCSCF
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_PGROUP = Cs
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_TIME = 14:24:52
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_DMX_CC(1:2) = -4.41164048 -4.41164048
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 3.62952768 3.62952768
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_DMX_NUC(1:2) = -0.01623374 -0.01623374
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -0.01611813 -0.01611813
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_SYM_CATION = 2.00000000
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_TRDMX = -0.00000000
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_TRDMY = -0.05070091
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 19.60 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.07 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 Cs
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 2.043063040 0.000000000 -0.930567210
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2 C 6.00 0.004009180 0.000000000 0.835313930
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3 O 8.00 -2.237103780 0.000000000 0.469845840
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4 H 1.00 1.636035180 0.000000000 -2.936873680
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5 H 1.00 3.962128000 0.000000000 -0.266491490
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Bond lengths in Bohr (Angstrom)
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1-2 2.697420406 1-4 2.047177894 1-5 2.030715855 2-3 2.270716676
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( 1.427413407) ( 1.083319888) ( 1.074608552) ( 1.201611518)
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Bond angles
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1-2-3 129.84451989 2-1-4 119.42534291 2-1-5 120.01873269 4-1-5 120.55592440
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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 ( 122A' + 62A" )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 3 ( 3A' + 0A" )
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NUMBER OF VALENCE ORBITALS: 14 ( 11A' + 3A" )
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NUCLEAR REPULSION ENERGY 57.06373237
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Eigenvalues of metric
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1 0.453E-04 0.536E-04 0.826E-04 0.164E-03 0.307E-03 0.578E-03 0.747E-03 0.898E-03
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2 0.187E-02 0.341E-02 0.548E-02 0.579E-02 0.988E-02 0.116E-01 0.169E-01 0.199E-01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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435.945 MB (compressed) written to integral file ( 62.5%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 74019414. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 5 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 87231533. AND WROTE 72680063. INTEGRALS IN 210 RECORDS. CPU TIME: 0.81 SEC, REAL TIME: 1.25 SEC
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SORT2 READ 72680063. AND WROTE 74019414. INTEGRALS IN 1663 RECORDS. CPU TIME: 0.89 SEC, REAL TIME: 1.19 SEC
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FILE SIZES: FILE 1: 466.9 MBYTE, FILE 4: 880.8 MBYTE, TOTAL: 1347.8 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 19 390.25 500 700 610 900 950 970 1001 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 9 19.60 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 5.63 5.51 0.01
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REAL TIME * 7.06 SEC
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DISK USED * 1.27 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 6 ( 6 0 )
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Number of active orbitals: 9 ( 6 3 )
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Number of external orbitals: 169 ( 110 59 )
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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: 2688 (7956 determinants, 15876 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 2604 (7920 determinants, 15876 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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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: 1533 ( 36 closed/active, 660 closed/virtual, 0 active/active, 837 active/virtual )
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Total number of variables: 17409
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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 49 0 -151.84233764 -151.84233764 -0.00000000 0.00005653 0.00000000 0.00000002 0.14E-06 1.44
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.82E-08)
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Final energy: -151.84233764
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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 0.99824
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2.1 2.00000 0.00000 2 1 s 0.99982
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3.1 2.00000 0.00000 1 1 s 1.00003
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4.1 2.00000 0.00000 3 2 s 0.93284 3 1 px -0.28795
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5.1 2.00000 0.00000 1 2 s 0.73465 4 1 s 0.50804 5 1 s 0.49231
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6.1 2.00000 0.00000 1 1 px 0.47439 1 1 pz 0.48310 4 1 s -0.59066 4 3 s 0.34020
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5 1 s 0.62814 5 3 s -0.32718
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7.1 1.00000 0.00000 2 2 s -0.74112 3 1 px -0.53352
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8.1 1.00000 0.00000 1 1 px -0.32255 1 1 pz 0.29556 2 1 px 0.68127 3 1 px -0.55183
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9.1 1.00000 0.00000 2 2 s 0.35443 2 1 pz 0.42395 3 1 pz 0.72455
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10.1 1.00000 0.00000 2 2 s 0.37077 2 1 pz 0.71002 3 1 pz -0.62036
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11.1 1.00000 0.00000 1 2 s -0.37311 1 4 s 0.28180 1 1 px 0.38995 1 1 pz -0.30513
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2 2 s 1.06094 2 4 s 0.34152 2 5 s 0.30519 2 1 px -0.61694
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2 1 pz -0.54948 3 2 s -0.54196 3 4 s -0.30240 3 5 s -0.29012
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3 1 px -1.11252 3 3 px 0.27681 5 3 s -0.26299
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12.1 1.00000 0.00000 1 2 s 0.57646 1 1 px -0.55092 1 1 pz 0.50488 2 1 px -1.28195
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2 1 pz 0.50061 3 2 s -0.32383 3 4 s -0.42722 3 5 s -0.36527
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3 1 px -0.54286 3 1 pz -0.65934 3 3 pz 0.28402 5 3 s 0.29667
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1.2 1.00000 0.00000 2 1 py 0.52632 3 1 py 0.71032
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2.2 1.00000 0.00000 1 1 py 0.71316 2 1 py 0.25369 3 1 py -0.49461
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3.2 1.00000 0.00000 1 1 py -0.63984 2 1 py 0.92159 3 1 py -0.71534
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CI Coefficients of symmetry 1
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=============================
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222000 220 0.93149135
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220200 220 -0.16905951
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222000 202 -0.12831455
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222000 2ba -0.08023155
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222000 2ab 0.08023155
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22ba00 220 -0.06683096
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22ab00 220 0.06683096
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22ba00 a2b 0.05621348
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22ab00 b2a 0.05621348
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222000 022 -0.05210716
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Energy: -151.85982872
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CI Coefficients of symmetry 2
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=============================
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222b00 2a0 -0.66295680
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222a00 2b0 0.66295680
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222a00 20b -0.11898870
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222b00 20a 0.11898870
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222a00 bab -0.07097091
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222b00 aba -0.07097091
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22a200 2b0 0.06619953
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22b200 2a0 -0.06619953
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222a00 0b2 -0.06508860
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222b00 0a2 0.06508860
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22a200 b20 -0.06507606
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22b200 a20 0.06507606
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22a200 bba 0.05244590
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22b200 aab 0.05244590
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Energy: -151.82484655
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -151.859828721101
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Nuclear energy 57.06373237
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Kinetic energy 151.47247172
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One electron energy -318.87174574
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Two electron energy 109.94818465
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Virial ratio 2.00255728
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!MCSCF STATE 1.1 Dipole moment 0.24553626 0.00000000 0.13496629
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Dipole moment /Debye 0.62409094 0.00000000 0.34305009
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -151.824846551668
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Nuclear energy 57.06373237
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Kinetic energy 151.90404974
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One electron energy -319.29227406
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Two electron energy 110.40369515
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Virial ratio 1.99947860
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!MCSCF STATE 1.2 Dipole moment 0.86106854 0.00000000 -0.44263424
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Dipole moment /Debye 2.18861793 0.00000000 -1.12506403
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State-averaged charge density matrix saved on record 2141.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMX|1.1> 0.245536264933 au = 0.624090935434 Debye
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!MCSCF expec <1.2|DMX|1.2> 0.861068543360 au = 2.188617933264 Debye
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!MCSCF expec <1.1|DMZ|1.1> 0.134966289202 au = 0.343050089578 Debye
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!MCSCF expec <1.2|DMZ|1.2> -0.442634244400 au = -1.125064029619 Debye
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Transition values: (only non-zero values with the ground state are shown)
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!MCSCF trans <1.1|DMY|1.2> -0.050700907327 au = -0.128868852387 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 -20.62535 3 1 s 0.99824
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2.1 2.00000 -11.31261 2 1 s 0.99982
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3.1 2.00000 -11.25153 1 1 s 1.00003
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4.1 2.00000 -1.20267 3 2 s 0.93284 3 1 px -0.28795
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5.1 2.00000 -0.87154 1 2 s 0.73465 4 1 s 0.50804 5 1 s 0.49231
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6.1 2.00000 -0.60763 1 1 px 0.47439 1 1 pz 0.48310 4 1 s -0.59066 4 3 s 0.34020
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5 1 s 0.62814 5 3 s -0.32718
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7.1 1.98007 -1.00354 2 2 s -0.72412 2 1 px 0.27433 3 1 px -0.66052
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8.1 1.97321 -0.74853 1 2 s 0.27448 1 1 px -0.38094 1 1 pz 0.35231 2 2 s 0.32156
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2 1 px 0.62764 3 1 px -0.36026
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9.1 1.92849 -0.56643 2 1 pz 0.43327 3 1 pz 0.74937
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10.1 0.57514 -0.03698 1 1 pz -0.25107 2 2 s 0.37842 2 1 pz 0.71033 3 1 pz -0.58489
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11.1 0.02233 0.75109 1 2 s -0.64585 1 1 px 0.64329 1 1 pz -0.54752 1 3 px 0.25503
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2 2 s 0.92911 2 4 s 0.28293 2 1 px 0.30383 2 1 pz -0.75726
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3 1 px -0.53474 3 1 pz 0.59398 3 3 pz -0.26671 5 3 s -0.38611
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12.1 0.02063 1.02134 2 2 s 0.53028 2 5 s 0.30172 2 1 px -1.38751 3 2 s -0.59009
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3 4 s -0.52279 3 5 s -0.46681 3 1 px -1.11402 3 1 pz -0.38450
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1.2 1.94397 -0.58734 2 1 py 0.47970 3 1 py 0.76718
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2.2 1.46178 -0.25024 1 1 py 0.72829 2 1 py 0.29455 3 1 py -0.43147
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3.2 0.09438 0.27005 1 1 py -0.63447 2 1 py 0.93479 3 1 py -0.69726
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Canonical orbital dump (state averaged) at molpro section 2141.2 (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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222000 220 0.92763316
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220200 220 -0.15978732
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222000 202 -0.12949692
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22ba00 220 -0.09291127
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22ab00 220 0.09291127
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222000 2ba -0.08069921
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222000 2ab 0.08069921
|
|
22ba00 a2b 0.05488478
|
|
22ab00 b2a 0.05488478
|
|
|
|
Energy: -151.85982872
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
222b00 2a0 -0.65936202
|
|
222a00 2b0 0.65936202
|
|
222a00 20b -0.12434888
|
|
222b00 20a 0.12434888
|
|
222b00 a20 0.06803617
|
|
222a00 b20 -0.06803617
|
|
22a200 b20 -0.06798092
|
|
22b200 a20 0.06798092
|
|
222b00 0a2 0.06354478
|
|
222a00 0b2 -0.06354478
|
|
222a00 bba 0.05995520
|
|
222b00 aab 0.05995520
|
|
222a00 bab -0.05717428
|
|
222b00 aba -0.05717428
|
|
2b2200 2a0 -0.05291079
|
|
2a2200 2b0 0.05291079
|
|
22a200 bba 0.05138194
|
|
22b200 aab 0.05138194
|
|
|
|
Energy: -151.82484655
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 414.84 500 700 610 900 950 970 1001 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 9 19.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 7.98 2.34 5.51 0.01
|
|
REAL TIME * 9.66 SEC
|
|
DISK USED * 1.27 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1497 conf 2688 CSFs
|
|
N elec internal: 19143 conf 48762 CSFs
|
|
N-1 el internal: 25684 conf 113148 CSFs
|
|
N-2 el internal: 21306 conf 156366 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 )
|
|
Number of closed-shell orbitals: 3 ( 3 0 )
|
|
Number of active orbitals: 9 ( 6 3 )
|
|
Number of external orbitals: 169 ( 110 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.69 sec, npass= 1 Memory used: 1.62 MW
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -151.85982872
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.74D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 113148
|
|
|
|
Number of internal configurations: 24660
|
|
Number of singly external configurations: 9573654
|
|
Number of doubly external configurations: 1052619
|
|
Total number of contracted configurations: 10650933
|
|
Total number of uncontracted configurations: 1171393554
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 57.06373237
|
|
Core energy: -150.78079859
|
|
Zeroth-order valence energy: -11.75957051
|
|
Zeroth-order total energy: -105.47663672
|
|
First-order energy: -46.38319200
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7451329 words, CPU-Time: 0.54 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 714861 words, CPU-time: 0.01 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 1.03532729 -0.01059819 -151.87042691 -0.01059819 -0.37901981 0.35D-01 0.56D-01 3.96
|
|
2 1 1 1.09367204 -0.41048122 -152.27030994 -0.39988303 -0.00069640 0.40D-03 0.19D-03 12.67
|
|
3 1 1 1.09452331 -0.41273967 -152.27256839 -0.00225845 -0.00148374 0.12D-04 0.29D-05 21.30
|
|
4 1 1 1.09477368 -0.41286284 -152.27269156 -0.00012317 -0.00002437 0.41D-06 0.11D-06 29.91
|
|
5 1 1 1.09481179 -0.41287593 -152.27270465 -0.00001309 -0.00003664 0.18D-07 0.42D-08 38.51
|
|
6 1 1 1.09481835 -0.41287799 -152.27270671 -0.00000206 -0.00000122 0.90D-09 0.20D-09 47.06
|
|
7 1 1 1.09481978 -0.41287839 -152.27270711 -0.00000040 -0.00000128 0.51D-10 0.10D-10 55.60
|
|
8 1 1 1.09482002 -0.41287846 -152.27270718 -0.00000006 -0.00000006 0.31D-11 0.56D-12 64.15
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09482002 -0.38443245 -152.24426117
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00430388 0.00195983
|
|
Space S -0.11640743 0.03641554
|
|
Space P -0.26372113 0.05644465
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.1%
|
|
S 13.2% 13.3%
|
|
P 0.2% 66.0% 0.5%
|
|
|
|
Initialization: 2.9%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 64.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00195983 gnorms= 0.03641554 gnormp= 0.05644465 gnorm= 1.09482002
|
|
ecorri= -0.00430388 ecorrs= -0.11640743 ecorrp= -0.26372113 ecorr= -0.41287846
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222000220 0.9276332
|
|
222220200220 -0.1597867
|
|
22222/\00220 0.1313958
|
|
222222000202 -0.1294975
|
|
2222220002/\ 0.1141261
|
|
22222/\00/2\ -0.0872995
|
|
2222/2\002/\ -0.0692419
|
|
2222/20\02/\ -0.0628535
|
|
22222/\002/\ 0.0546113
|
|
|
|
|
|
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 0.00195983 -0.00430388 0.40363368
|
|
Singles 0.03641554 -0.11640738 -0.25004190
|
|
Pairs 0.05644465 -0.26372111 -0.56647024
|
|
Total 1.09482002 -0.38443237 -0.41287846
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -151.85982872
|
|
Nuclear energy 57.06373237
|
|
Kinetic energy 151.79606575
|
|
One electron energy -318.69552317
|
|
Two electron energy 109.35908362
|
|
Virial quotient -1.00314001
|
|
Correlation energy -0.41287846
|
|
!RSPT2 STATE 1.1 Energy -152.272707176363
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.25022398 0.00000000 0.08140938
|
|
Dipole moment /Debye 0.63600592 0.00000000 0.20692202
|
|
|
|
!RSPT expec <1.1|H|1.1> -152.251312533032
|
|
|
|
Correlation energy -0.42860432
|
|
!RSPT3 STATE 1.1 Energy -152.288433042399
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 414.84 500 700 610 900 950 970 1001 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 9 19.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 191.54 183.57 2.34 5.51 0.01
|
|
REAL TIME * 196.27 SEC
|
|
DISK USED * 1.27 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1410 conf 2604 CSFs
|
|
N elec internal: 19137 conf 48756 CSFs
|
|
N-1 el internal: 25648 conf 113094 CSFs
|
|
N-2 el internal: 20613 conf 155670 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 )
|
|
Number of closed-shell orbitals: 3 ( 3 0 )
|
|
Number of active orbitals: 9 ( 6 3 )
|
|
Number of external orbitals: 169 ( 110 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -151.82484655
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-01
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 113094
|
|
|
|
Number of internal configurations: 24102
|
|
Number of singly external configurations: 9545172
|
|
Number of doubly external configurations: 1052619
|
|
Total number of contracted configurations: 10621893
|
|
Total number of uncontracted configurations: 1166524770
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.30D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 57.06373237
|
|
Core energy: -150.78079859
|
|
Zeroth-order valence energy: -11.19604400
|
|
Zeroth-order total energy: -104.91311022
|
|
First-order energy: -46.91173633
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7416048 words, CPU-Time: 0.72 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 713661 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 1.03987581 -0.01196274 -151.83680929 -0.01196274 -0.38276725 0.40D-01 0.56D-01 3.57
|
|
2 1 1 1.09630103 -0.41284658 -152.23769313 -0.40088384 0.00010587 0.48D-03 0.24D-03 13.16
|
|
3 1 1 1.09738151 -0.41539510 -152.24024165 -0.00254852 -0.00165748 0.17D-04 0.38D-05 22.80
|
|
4 1 1 1.09764185 -0.41552901 -152.24037556 -0.00013391 0.00001255 0.61D-06 0.19D-06 32.36
|
|
5 1 1 1.09769010 -0.41554551 -152.24039206 -0.00001650 -0.00004332 0.33D-07 0.68D-08 41.90
|
|
6 1 1 1.09769639 -0.41554752 -152.24039407 -0.00000201 0.00000029 0.19D-08 0.41D-09 51.39
|
|
7 1 1 1.09769844 -0.41554810 -152.24039465 -0.00000058 -0.00000161 0.13D-09 0.22D-10 60.96
|
|
8 1 1 1.09769865 -0.41554815 -152.24039470 -0.00000005 0.00000001 0.90D-11 0.16D-11 70.58
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09769865 -0.38623855 -152.21108510
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00360883 0.00159469
|
|
Space S -0.11986601 0.04017045
|
|
Space P -0.26276372 0.05593351
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.5%
|
|
S 12.6% 13.2%
|
|
P 0.2% 67.9% 0.5%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 70.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00159469 gnorms= 0.04017045 gnormp= 0.05593351 gnorm= 1.09769865
|
|
ecorri= -0.00360883 ecorrs= -0.11986601 ecorrp= -0.26276372 ecorr= -0.41554815
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/002\0 0.9324787
|
|
222222/0020\ -0.1758564
|
|
222222/00\/\ -0.1171285
|
|
222222/00\20 -0.0962172
|
|
22222/200\20 -0.0961397
|
|
222222/000\2 -0.0898658
|
|
2222/22002\0 0.0748279
|
|
222222/0002\ 0.0706065
|
|
22222/200\/\ -0.0678712
|
|
22222/200/\\ -0.0604354
|
|
22222/2002\0 0.0538870
|
|
|
|
|
|
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 0.00159469 -0.00360882 0.40778268
|
|
Singles 0.04017045 -0.11986594 -0.25792393
|
|
Pairs 0.05593351 -0.26276369 -0.56540689
|
|
Total 1.09769865 -0.38623845 -0.41554815
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -151.82484655
|
|
Nuclear energy 57.06373237
|
|
Kinetic energy 152.09710760
|
|
One electron energy -318.95855435
|
|
Two electron energy 109.65442729
|
|
Virial quotient -1.00094208
|
|
Correlation energy -0.41554815
|
|
!RSPT2 STATE 1.2 Energy -152.240394696793
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.84431743 0.00000000 -0.42123940
|
|
Dipole moment /Debye 2.14604085 0.00000000 -1.07068376
|
|
|
|
!RSPT expec <1.2|H|1.2> -152.215455289160
|
|
|
|
Correlation energy -0.42877069
|
|
!RSPT3 STATE 1.2 Energy -152.253617241500
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 414.84 500 700 610 900 950 970 1001 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 9 19.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 389.88 198.34 183.57 2.34 5.51 0.01
|
|
REAL TIME * 397.38 SEC
|
|
DISK USED * 1.27 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1497 conf 2688 CSFs
|
|
N elec internal: 19143 conf 48762 CSFs
|
|
N-1 el internal: 25684 conf 113148 CSFs
|
|
N-2 el internal: 21306 conf 156366 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 )
|
|
Number of closed-shell orbitals: 3 ( 3 0 )
|
|
Number of active orbitals: 9 ( 6 3 )
|
|
Number of external orbitals: 169 ( 110 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -151.85982872
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.74D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 113148
|
|
|
|
Number of internal configurations: 24660
|
|
Number of singly external configurations: 9573654
|
|
Number of doubly external configurations: 1052619
|
|
Total number of contracted configurations: 10650933
|
|
Total number of uncontracted configurations: 1171393554
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 57.06373237
|
|
Core energy: -150.78079859
|
|
Zeroth-order valence energy: -7.88251461
|
|
Zeroth-order total energy: -101.59958083
|
|
First-order energy: -50.26024789
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7451329 words, CPU-Time: 0.77 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 714861 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 1.03318618 -0.00995585 -151.86978458 -0.00995585 -0.37600461 0.33D-01 0.56D-01 3.80
|
|
2 1 1 1.09099999 -0.40664876 -152.26647748 -0.39669290 -0.00075853 0.35D-03 0.18D-03 13.55
|
|
3 1 1 1.09175692 -0.40878585 -152.26861458 -0.00213710 -0.00140979 0.10D-04 0.27D-05 23.08
|
|
4 1 1 1.09199810 -0.40890257 -152.26873129 -0.00011671 -0.00002748 0.33D-06 0.10D-06 32.62
|
|
5 1 1 1.09203248 -0.40891436 -152.26874308 -0.00001179 -0.00003359 0.14D-07 0.36D-08 42.12
|
|
6 1 1 1.09203864 -0.40891629 -152.26874501 -0.00000193 -0.00000134 0.65D-09 0.16D-09 51.52
|
|
7 1 1 1.09203991 -0.40891664 -152.26874536 -0.00000035 -0.00000113 0.34D-10 0.82D-11 61.07
|
|
8 1 1 1.09204012 -0.40891670 -152.26874542 -0.00000006 -0.00000007 0.20D-11 0.45D-12 70.43
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09204012 -0.38130466 -152.24113338
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00417178 0.00180323
|
|
Space S -0.11430250 0.03434691
|
|
Space P -0.26283038 0.05588999
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.8%
|
|
S 12.6% 13.2%
|
|
P 0.2% 67.6% 0.4%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 70.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00180323 gnorms= 0.03434691 gnormp= 0.05588999 gnorm= 1.09204012
|
|
ecorri= -0.00417178 ecorrs= -0.11430250 ecorrp= -0.26283038 ecorr= -0.40891670
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222000220 0.9276332
|
|
222220200220 -0.1597867
|
|
22222/\00220 0.1313958
|
|
222222000202 -0.1294975
|
|
2222220002/\ 0.1141261
|
|
22222/\00/2\ -0.0872995
|
|
2222/2\002/\ -0.0692419
|
|
2222/20\02/\ -0.0628535
|
|
22222/\002/\ 0.0546113
|
|
|
|
|
|
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 0.00180323 -0.00417178 0.39996887
|
|
Singles 0.03434691 -0.11430246 -0.24515930
|
|
Pairs 0.05588999 -0.26283036 -0.56372627
|
|
Total 1.09204012 -0.38130459 -0.40891670
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -151.85982872
|
|
Nuclear energy 57.06373237
|
|
Kinetic energy 151.78334644
|
|
One electron energy -318.68371156
|
|
Two electron energy 109.35123377
|
|
Virial quotient -1.00319797
|
|
Correlation energy -0.40891670
|
|
!RSPT2 STATE 1.1 Energy -152.268745420724
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.25032131 0.00000000 0.09508448
|
|
Dipole moment /Debye 0.63625331 0.00000000 0.24168065
|
|
|
|
!RSPT expec <1.1|H|1.1> -152.252204912195
|
|
|
|
Correlation energy -0.42849055
|
|
!RSPT3 STATE 1.1 Energy -152.288319271596
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 414.84 500 700 610 900 950 970 1001 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 9 19.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 586.81 196.93 198.34 183.57 2.34 5.51 0.01
|
|
REAL TIME * 597.06 SEC
|
|
DISK USED * 1.27 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1410 conf 2604 CSFs
|
|
N elec internal: 19137 conf 48756 CSFs
|
|
N-1 el internal: 25648 conf 113094 CSFs
|
|
N-2 el internal: 20613 conf 155670 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 )
|
|
Number of closed-shell orbitals: 3 ( 3 0 )
|
|
Number of active orbitals: 9 ( 6 3 )
|
|
Number of external orbitals: 169 ( 110 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -151.82484655
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-01
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 113094
|
|
|
|
Number of internal configurations: 24102
|
|
Number of singly external configurations: 9545172
|
|
Number of doubly external configurations: 1052619
|
|
Total number of contracted configurations: 10621893
|
|
Total number of uncontracted configurations: 1166524770
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.30D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 57.06373237
|
|
Core energy: -150.78079859
|
|
Zeroth-order valence energy: -7.51804183
|
|
Zeroth-order total energy: -101.23510804
|
|
First-order energy: -50.58973851
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7416048 words, CPU-Time: 0.76 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 713661 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 1.03378179 -0.01013454 -151.83498109 -0.01013454 -0.37508877 0.34D-01 0.54D-01 3.69
|
|
2 1 1 1.08899671 -0.40310533 -152.22795188 -0.39297080 -0.00005115 0.35D-03 0.21D-03 13.27
|
|
3 1 1 1.08981816 -0.40535602 -152.23020257 -0.00225069 -0.00147992 0.11D-04 0.29D-05 22.78
|
|
4 1 1 1.09006198 -0.40547592 -152.23032247 -0.00011990 0.00000290 0.33D-06 0.13D-06 32.48
|
|
5 1 1 1.09009723 -0.40548806 -152.23033461 -0.00001214 -0.00003581 0.15D-07 0.40D-08 42.02
|
|
6 1 1 1.09010311 -0.40548991 -152.23033646 -0.00000185 -0.00000022 0.70D-09 0.22D-09 51.57
|
|
7 1 1 1.09010444 -0.40549028 -152.23033683 -0.00000037 -0.00000122 0.40D-10 0.96D-11 61.12
|
|
8 1 1 1.09010464 -0.40549033 -152.23033688 -0.00000005 -0.00000002 0.22D-11 0.58D-12 70.57
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09010464 -0.37845894 -152.20330549
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00339908 0.00136480
|
|
Space S -0.11472730 0.03437241
|
|
Space P -0.26033255 0.05436743
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.6%
|
|
S 12.6% 13.2%
|
|
P 0.2% 67.7% 0.4%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 70.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00136480 gnorms= 0.03437241 gnormp= 0.05436743 gnorm= 1.09010464
|
|
ecorri= -0.00339908 ecorrs= -0.11472730 ecorrp= -0.26033255 ecorr= -0.40549033
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/002\0 0.9324787
|
|
222222/0020\ -0.1758564
|
|
222222/00\/\ -0.1171285
|
|
222222/00\20 -0.0962172
|
|
22222/200\20 -0.0961397
|
|
222222/000\2 -0.0898658
|
|
2222/22002\0 0.0748279
|
|
222222/0002\ 0.0706065
|
|
22222/200\/\ -0.0678712
|
|
22222/200/\\ -0.0604354
|
|
22222/2002\0 0.0538870
|
|
|
|
|
|
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 0.00136480 -0.00339908 0.39820654
|
|
Singles 0.03437241 -0.11472726 -0.24584333
|
|
Pairs 0.05436743 -0.26033253 -0.55785354
|
|
Total 1.09010464 -0.37845887 -0.40549033
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -151.82484655
|
|
Nuclear energy 57.06373237
|
|
Kinetic energy 152.10619210
|
|
One electron energy -318.98766215
|
|
Two electron energy 109.69359290
|
|
Virial quotient -1.00081617
|
|
Correlation energy -0.40549033
|
|
!RSPT2 STATE 1.2 Energy -152.230336882527
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.84813741 0.00000000 -0.42251693
|
|
Dipole moment /Debye 2.15575027 0.00000000 -1.07393092
|
|
|
|
!RSPT expec <1.2|H|1.2> -152.216450450223
|
|
|
|
Correlation energy -0.42688923
|
|
!RSPT3 STATE 1.2 Energy -152.251735784470
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 414.84 500 700 610 900 950 970 1001 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 9 19.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 785.06 198.25 196.93 198.34 183.57 2.34 5.51 0.01
|
|
REAL TIME * 798.04 SEC
|
|
DISK USED * 1.27 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -152.251735784470
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-152.25173578 -152.28831927 -152.25361724 -152.28843304 -151.82484655
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|