1198 lines
49 KiB
Plaintext
1198 lines
49 KiB
Plaintext
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Working directory : /state/partition2/1192375/molpro.TALPjVf7vU/
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Global scratch directory : /state/partition2/1192375/molpro.TALPjVf7vU/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1192375/molpro.TALPjVf7vU/
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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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***,diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0,1A" calculation (complete valence pi a
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memory,2000,m
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file,2,diazo_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 S0 optimised geometry
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C 1.80206107 0.00000000 -1.03389466
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N -0.01743713 0.00000000 0.84742344
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N -2.25203764 0.00000000 0.54034983
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H 3.74280590 0.00000000 -0.44375913
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H 1.20115546 0.00000000 -2.98380249}
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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= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0,1A" calculation (complete va
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64 bit serial version DATE: 08-Dec-21 TIME: 21:44:50
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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 diazo_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) = 0.40559519 1.00591452
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.09943237 -0.59444764
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_DMX_SCF = 0.32691611
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.20709194
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_HOMO = 2.20000000
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_EHOMO = -0.31844773
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_LUMO = 10.10000000
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_ELUMO = 0.06147657
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_ENERGY(1:2) = -148.00875967 -147.98240173
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -147.99558070
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_ENUC = 59.67807543
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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 = 12-Oct-21
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_LASTORB = MCSCF
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_PGROUP = Cs
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_TIME = 10:51:04
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_DMX_CC(1:2) = -2.55314003 -2.55314003
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 3.96761121 3.96761121
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_DMX_NUC(1:2) = -0.12999561 -0.12999561
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.08348331 0.08348331
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_SYM_CATION = 2.00000000
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_TRDMX = -0.00000000
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_TRDMY = 0.01251918
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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 * 0.29 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 N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N 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 1.802061070 0.000000000 -1.033894660
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2 N 7.00 -0.017437130 0.000000000 0.847423440
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3 N 7.00 -2.252037640 0.000000000 0.540349830
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4 H 1.00 3.742805900 0.000000000 -0.443759130
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5 H 1.00 1.201155460 0.000000000 -2.983802490
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Bond lengths in Bohr (Angstrom)
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1-2 2.617237378 1-4 2.028484764 1-5 2.040399005 2-3 2.255600506
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( 1.384982376) ( 1.073427910) ( 1.079732654) ( 1.193612385)
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Bond angles
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1-2-3 126.21855044 2-1-4 117.12969643 2-1-5 118.82920665 4-1-5 124.04109692
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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 59.67807543
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Eigenvalues of metric
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1 0.505E-04 0.701E-04 0.879E-04 0.169E-03 0.343E-03 0.562E-03 0.707E-03 0.945E-03
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2 0.161E-02 0.339E-02 0.570E-02 0.665E-02 0.107E-01 0.152E-01 0.167E-01 0.184E-01
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Contracted 2-electron integrals neglected if value below 1.0D-11
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AO integral compression algorithm 1 Integral accuracy 1.0D-11
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369.623 MB (compressed) written to integral file ( 53.0%)
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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 72894849. INTEGRALS IN 210 RECORDS. CPU TIME: 0.74 SEC, REAL TIME: 1.23 SEC
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SORT2 READ 72894849. AND WROTE 74019414. INTEGRALS IN 1410 RECORDS. CPU TIME: 0.77 SEC, REAL TIME: 1.12 SEC
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FILE SIZES: FILE 1: 400.6 MBYTE, FILE 4: 880.8 MBYTE, TOTAL: 1281.4 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 19 334.29 500 700 610 900 950 970 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 * 5.31 5.19 0.01
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REAL TIME * 7.02 SEC
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DISK USED * 1.21 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 -147.99558070 -147.99558070 -0.00000000 0.00005605 0.00000001 0.00000002 0.11E-07 1.35
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.61E-08)
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Final energy: -147.99558070
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 2 1 s 0.99866
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2.1 2.00000 0.00000 3 1 s 0.99882
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3.1 2.00000 0.00000 1 1 s 1.00012
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4.1 2.00000 0.00000 1 2 s 0.25180 3 2 s 0.86846 3 1 px -0.28152
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5.1 2.00000 0.00000 1 2 s 0.70860 3 2 s -0.30333 4 1 s 0.47734 5 1 s 0.46405
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6.1 2.00000 0.00000 1 1 px 0.49427 1 1 pz 0.47711 4 1 s 0.61675 4 3 s -0.33845
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5 1 s -0.61312 5 3 s 0.33416
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7.1 1.00000 0.00000 2 2 s 0.85838 3 1 px 0.44147
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8.1 1.00000 0.00000 1 1 px 0.29144 1 1 pz -0.28098 2 1 px -0.73319 3 1 px 0.53577
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9.1 1.00000 0.00000 2 1 pz 0.70748 3 1 pz 0.48091
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10.1 1.00000 0.00000 2 1 pz -0.52212 3 1 pz 0.84535
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11.1 1.00000 0.00000 1 2 s -0.44098 1 1 px 0.47127 1 1 pz -0.44222 2 2 s 1.12456
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2 4 s 0.43220 2 5 s 0.44678 2 1 px -0.42065 2 1 pz -0.73489
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2 3 px -0.25993 3 2 s -0.49738 3 4 s -0.60560 3 5 s -0.34651
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3 1 px -0.95522
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12.1 1.00000 0.00000 1 2 s -0.50242 1 1 px 0.47745 1 1 pz -0.50800 2 1 px 1.33586
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2 1 pz -0.53137 3 2 s 0.46467 3 4 s 0.44433 3 1 px 0.70808
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3 1 pz 0.25796
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1.2 1.00000 0.00000 2 1 py 0.66764 3 1 py 0.54142
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2.2 1.00000 0.00000 1 1 py 0.74363 3 1 py -0.53579
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3.2 1.00000 0.00000 1 1 py -0.60452 2 1 py 0.87905 3 1 py -0.75429
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CI Coefficients of symmetry 1
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=============================
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222000 220 0.92461544
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222000 202 -0.16370740
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220200 220 -0.13736810
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222000 2ab 0.11004204
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222000 2ba -0.11004204
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222000 022 -0.06780473
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22ba00 a2b -0.06035223
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22ab00 b2a -0.06035223
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Energy: -148.00875967
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CI Coefficients of symmetry 2
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=============================
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222a00 2b0 0.66326721
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222b00 2a0 -0.66326721
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222a00 20b -0.14011396
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222b00 20a 0.14011396
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222a00 0b2 -0.07810296
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222b00 0a2 0.07810296
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222b00 aba -0.06530225
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222a00 bab -0.06530225
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22a200 b20 0.05019318
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22b200 a20 -0.05019318
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Energy: -147.98240173
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -148.008759668255
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Nuclear energy 59.67807543
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Kinetic energy 147.67935508
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One electron energy -317.74210585
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Two electron energy 110.05527075
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Virial ratio 2.00223054
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!MCSCF STATE 1.1 Dipole moment 0.40559519 0.00000000 -0.09943237
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Dipole moment /Debye 1.03092014 0.00000000 -0.25273188
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -147.982401730124
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Nuclear energy 59.67807543
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Kinetic energy 148.07591418
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One electron energy -318.17160885
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Two electron energy 110.51113169
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Virial ratio 1.99936848
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!MCSCF STATE 1.2 Dipole moment 1.00591452 0.00000000 -0.59444764
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Dipole moment /Debye 2.55677969 0.00000000 -1.51093519
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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> 0.405595187760 au = 1.030920138033 Debye
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!MCSCF expec <1.2|DMX|1.2> 1.005914521371 au = 2.556779687029 Debye
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!MCSCF expec <1.1|DMZ|1.1> -0.099432369770 au = -0.252731875183 Debye
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!MCSCF expec <1.2|DMZ|1.2> -0.594447640498 au = -1.510935193735 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> 0.012519182949 au = 0.031820589107 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 -15.65773 2 1 s 0.99866
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2.1 2.00000 -15.61308 3 1 s 0.99882
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3.1 2.00000 -11.27690 1 1 s 1.00012
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4.1 2.00000 -0.94938 1 2 s 0.25180 3 2 s 0.86846 3 1 px -0.28152
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5.1 2.00000 -0.88284 1 2 s 0.70860 3 2 s -0.30333 4 1 s 0.47734 5 1 s 0.46405
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6.1 2.00000 -0.62871 1 1 px 0.49427 1 1 pz 0.47711 4 1 s 0.61675 4 3 s -0.33845
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5 1 s -0.61312 5 3 s 0.33416
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7.1 1.98451 -1.15175 2 2 s 0.84666 3 1 px 0.46845
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8.1 1.97029 -0.80341 1 1 px 0.31157 1 1 pz -0.31085 2 1 px -0.70548 3 1 px 0.48722
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9.1 1.94474 -0.57312 2 2 s 0.25693 2 1 pz 0.69245 3 1 pz 0.44709
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10.1 0.55782 -0.02090 2 1 pz -0.47935 3 1 pz 0.84980
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11.1 0.02390 0.71889 1 2 s -0.64261 1 1 px 0.65341 1 1 pz -0.64658 2 2 s 0.95186
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2 4 s 0.25485 2 5 s 0.41619 2 1 px 0.40497 2 1 pz -0.92116
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2 3 px -0.29273 3 1 px -0.38525
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12.1 0.02228 0.98960 2 2 s -0.59050 2 4 s -0.38593 2 1 px 1.33805 3 2 s 0.66489
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3 4 s 0.70945 3 5 s 0.34242 3 1 px 1.12468
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1.2 1.94221 -0.58113 2 1 py 0.66440 3 1 py 0.52663
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2.2 1.42983 -0.21924 1 1 py 0.74127 3 1 py -0.54820
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3.2 0.12443 0.21328 1 1 py -0.59445 2 1 py 0.88570 3 1 py -0.75583
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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 0.92039638
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222000 202 -0.15910835
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220200 220 -0.13733307
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222000 2ab 0.12275944
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222000 2ba -0.12275944
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222000 022 -0.06843402
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22ba00 a2b -0.06052185
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22ab00 b2a -0.06052185
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22ab00 220 0.05233250
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22ba00 220 -0.05233250
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222200 200 -0.05227534
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Energy: -148.00875967
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CI Coefficients of symmetry 2
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=============================
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222a00 2b0 0.66417097
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222b00 2a0 -0.66417097
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222a00 20b -0.12793739
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222b00 20a 0.12793739
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|
222a00 0b2 -0.07820047
|
|
222b00 0a2 0.07820047
|
|
222b00 aba -0.07183933
|
|
222a00 bab -0.07183933
|
|
|
|
Energy: -147.98240173
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 358.89 500 700 610 900 950 970 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 * 7.47 2.16 5.19 0.01
|
|
REAL TIME * 9.45 SEC
|
|
DISK USED * 1.21 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: 0.61 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 -148.00875967
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.92D-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= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 59.67807543
|
|
Core energy: -149.63203336
|
|
Zeroth-order valence energy: -11.64558871
|
|
Zeroth-order total energy: -101.59954664
|
|
First-order energy: -46.40921303
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7451329 words, CPU-Time: 0.52 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 1.03861120 -0.01158336 -148.02034303 -0.01158336 -0.37422182 0.39D-01 0.56D-01 3.72
|
|
2 1 1 1.09759384 -0.41003631 -148.41879597 -0.39845295 -0.00135149 0.51D-03 0.20D-03 12.24
|
|
3 1 1 1.09882262 -0.41265347 -148.42141314 -0.00261716 -0.00167420 0.18D-04 0.32D-05 20.82
|
|
4 1 1 1.09909058 -0.41279483 -148.42155450 -0.00014136 -0.00003915 0.73D-06 0.13D-06 29.38
|
|
5 1 1 1.09914196 -0.41281267 -148.42157234 -0.00001784 -0.00004638 0.41D-07 0.52D-08 37.95
|
|
6 1 1 1.09914946 -0.41281509 -148.42157476 -0.00000242 -0.00000159 0.27D-08 0.27D-09 46.49
|
|
7 1 1 1.09915172 -0.41281570 -148.42157537 -0.00000061 -0.00000187 0.20D-09 0.15D-10 55.07
|
|
8 1 1 1.09915201 -0.41281577 -148.42157544 -0.00000007 -0.00000006 0.17D-10 0.10D-11 63.61
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09915201 -0.38307017 -148.39182984
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00624257 0.00299554
|
|
Space S -0.12387633 0.04019828
|
|
Space P -0.25295126 0.05595820
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.1%
|
|
S 13.3% 13.3%
|
|
P 0.2% 66.2% 0.5%
|
|
|
|
Initialization: 2.6%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 63.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00299554 gnorms= 0.04019828 gnormp= 0.05595820 gnorm= 1.09915201
|
|
ecorri= -0.00624257 ecorrs= -0.12387633 ecorrp= -0.25295126 ecorr= -0.41281577
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222000220 0.9203965
|
|
2222220002/\ 0.1736078
|
|
222222000202 -0.1591078
|
|
222220200220 -0.1373335
|
|
22222/\00/2\ 0.0957246
|
|
22222/\00220 0.0740094
|
|
222222000022 -0.0684340
|
|
2222/20\02/\ 0.0613299
|
|
22222/\002/\ -0.0613157
|
|
2222/200\/2\ 0.0539500
|
|
2222/2\002/\ -0.0530874
|
|
222222200200 -0.0522754
|
|
|
|
|
|
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 0.00299554 -0.00624255 0.39936100
|
|
Singles 0.04019828 -0.12387623 -0.26699067
|
|
Pairs 0.05595820 -0.25295124 -0.54518610
|
|
Total 1.09915201 -0.38307001 -0.41281577
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.00875967
|
|
Nuclear energy 59.67807543
|
|
Kinetic energy 148.00147043
|
|
One electron energy -317.57780740
|
|
Two electron energy 109.47815653
|
|
Virial quotient -1.00283852
|
|
Correlation energy -0.41281577
|
|
!RSPT2 STATE 1.1 Energy -148.421575439425
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.42132409 0.00000000 -0.13723456
|
|
Dipole moment /Debye 1.07089902 0.00000000 -0.34881546
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.399175578149
|
|
|
|
Correlation energy -0.42912644
|
|
!RSPT3 STATE 1.1 Energy -148.437886109299
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 358.89 500 700 610 900 950 970 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 * 188.01 180.54 2.16 5.19 0.01
|
|
REAL TIME * 193.68 SEC
|
|
DISK USED * 1.21 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 -147.98240173
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.85D-02
|
|
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= 0.31D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 59.67807543
|
|
Core energy: -149.63203336
|
|
Zeroth-order valence energy: -11.11935641
|
|
Zeroth-order total energy: -101.07331433
|
|
First-order energy: -46.90908740
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7416048 words, CPU-Time: 0.53 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 1.04333515 -0.01300055 -147.99540228 -0.01300055 -0.38249458 0.43D-01 0.56D-01 2.76
|
|
2 1 1 1.10157955 -0.41696613 -148.39936786 -0.40396558 -0.00074836 0.58D-03 0.25D-03 11.35
|
|
3 1 1 1.10296760 -0.41988047 -148.40228220 -0.00291434 -0.00186613 0.22D-04 0.40D-05 19.92
|
|
4 1 1 1.10326028 -0.42003887 -148.40244060 -0.00015840 -0.00001075 0.93D-06 0.23D-06 28.51
|
|
5 1 1 1.10332410 -0.42006097 -148.40246270 -0.00002211 -0.00005384 0.59D-07 0.81D-08 37.10
|
|
6 1 1 1.10333290 -0.42006372 -148.40246545 -0.00000275 -0.00000067 0.39D-08 0.63D-09 45.66
|
|
7 1 1 1.10333588 -0.42006464 -148.40246637 -0.00000092 -0.00000224 0.32D-09 0.31D-10 54.22
|
|
8 1 1 1.10333628 -0.42006474 -148.40246647 -0.00000010 -0.00000004 0.26D-10 0.30D-11 62.75
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.10333628 -0.38906386 -148.37146559
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00504329 0.00243768
|
|
Space S -0.12910737 0.04445160
|
|
Space P -0.25491320 0.05644700
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.9%
|
|
S 13.3% 13.5%
|
|
P 0.2% 67.3% 0.4%
|
|
|
|
Initialization: 1.2%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 62.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00243768 gnorms= 0.04445160 gnormp= 0.05644700 gnorm= 1.10333628
|
|
ecorri= -0.00504329 ecorrs= -0.12910737 ecorrp= -0.25491320 ecorr= -0.42006474
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/002\0 0.9392795
|
|
222222/0020\ -0.1809314
|
|
222222/000\2 -0.1105920
|
|
222222/00\/\ -0.1078017
|
|
22222/200/\\ 0.0740209
|
|
22222/200\20 0.0690204
|
|
222222/00/\\ 0.0621388
|
|
222222/0002\ 0.0579233
|
|
22222/200\/\ 0.0502050
|
|
|
|
|
|
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 0.00243768 -0.00504327 0.40917428
|
|
Singles 0.04445160 -0.12910724 -0.27878934
|
|
Pairs 0.05644700 -0.25491316 -0.55044968
|
|
Total 1.10333628 -0.38906367 -0.42006474
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.98240173
|
|
Nuclear energy 59.67807543
|
|
Kinetic energy 148.26902133
|
|
One electron energy -317.84075605
|
|
Two electron energy 109.76021414
|
|
Virial quotient -1.00090002
|
|
Correlation energy -0.42006474
|
|
!RSPT2 STATE 1.2 Energy -148.402466474046
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.97372864 0.00000000 -0.54259979
|
|
Dipole moment /Debye 2.47497133 0.00000000 -1.37915111
|
|
|
|
!RSPT expec <1.2|H|1.2> -148.374719491316
|
|
|
|
Correlation energy -0.43285843
|
|
!RSPT3 STATE 1.2 Energy -148.415260163189
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 358.89 500 700 610 900 950 970 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 * 368.09 180.07 180.54 2.16 5.19 0.01
|
|
REAL TIME * 377.02 SEC
|
|
DISK USED * 1.21 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 -148.00875967
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.92D-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= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 59.67807543
|
|
Core energy: -149.63203336
|
|
Zeroth-order valence energy: -7.78123662
|
|
Zeroth-order total energy: -97.73519455
|
|
First-order energy: -50.27356512
|
|
|
|
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: 0.00 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 1.03599831 -0.01079949 -148.01955916 -0.01079949 -0.37061881 0.36D-01 0.55D-01 2.88
|
|
2 1 1 1.09432056 -0.40539463 -148.41415430 -0.39459514 -0.00142816 0.43D-03 0.19D-03 11.51
|
|
3 1 1 1.09541237 -0.40784077 -148.41660044 -0.00244614 -0.00156822 0.14D-04 0.29D-05 20.17
|
|
4 1 1 1.09566887 -0.40797256 -148.41673223 -0.00013179 -0.00004425 0.52D-06 0.11D-06 28.84
|
|
5 1 1 1.09571361 -0.40798805 -148.41674772 -0.00001549 -0.00004109 0.26D-07 0.43D-08 37.42
|
|
6 1 1 1.09572072 -0.40799033 -148.41675000 -0.00000228 -0.00000196 0.15D-08 0.22D-09 45.98
|
|
7 1 1 1.09572259 -0.40799083 -148.41675050 -0.00000050 -0.00000155 0.99D-10 0.12D-10 54.56
|
|
8 1 1 1.09572288 -0.40799090 -148.41675057 -0.00000007 -0.00000010 0.70D-11 0.73D-12 63.11
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09572288 -0.37927404 -148.38803371
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00604507 0.00277087
|
|
Space S -0.12134039 0.03766650
|
|
Space P -0.25188858 0.05528551
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.1%
|
|
S 13.3% 13.4%
|
|
P 0.2% 67.3% 0.5%
|
|
|
|
Initialization: 1.2%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 63.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00277087 gnorms= 0.03766650 gnormp= 0.05528551 gnorm= 1.09572288
|
|
ecorri= -0.00604507 ecorrs= -0.12134039 ecorrp= -0.25188858 ecorr= -0.40799090
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222000220 0.9203965
|
|
2222220002/\ 0.1736078
|
|
222222000202 -0.1591078
|
|
222220200220 -0.1373335
|
|
22222/\00/2\ 0.0957246
|
|
22222/\00220 0.0740094
|
|
222222000022 -0.0684340
|
|
2222/20\02/\ 0.0613299
|
|
22222/\002/\ -0.0613157
|
|
2222/200\/2\ 0.0539500
|
|
2222/2\002/\ -0.0530874
|
|
222222200200 -0.0522754
|
|
|
|
|
|
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 0.00277087 -0.00604505 0.39498525
|
|
Singles 0.03766650 -0.12134031 -0.26105536
|
|
Pairs 0.05528551 -0.25188856 -0.54192079
|
|
Total 1.09572288 -0.37927391 -0.40799090
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.00875967
|
|
Nuclear energy 59.67807543
|
|
Kinetic energy 147.98261130
|
|
One electron energy -317.56184510
|
|
Two electron energy 109.46701911
|
|
Virial quotient -1.00293372
|
|
Correlation energy -0.40799090
|
|
!RSPT2 STATE 1.1 Energy -148.416750567698
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.41896315 0.00000000 -0.13140657
|
|
Dipole moment /Debye 1.06489810 0.00000000 -0.33400218
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.400366188867
|
|
|
|
Correlation energy -0.42909223
|
|
!RSPT3 STATE 1.1 Energy -148.437851899050
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 358.89 500 700 610 900 950 970 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 * 548.20 180.11 180.07 180.54 2.16 5.19 0.01
|
|
REAL TIME * 560.62 SEC
|
|
DISK USED * 1.21 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 -147.98240173
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.85D-02
|
|
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= 0.31D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 59.67807543
|
|
Core energy: -149.63203336
|
|
Zeroth-order valence energy: -7.44110430
|
|
Zeroth-order total energy: -97.39506223
|
|
First-order energy: -50.58733950
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7416048 words, CPU-Time: 0.53 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 1.03690322 -0.01107097 -147.99347270 -0.01107097 -0.37413540 0.37D-01 0.55D-01 2.73
|
|
2 1 1 1.09363457 -0.40623974 -148.38864147 -0.39516877 -0.00085126 0.43D-03 0.21D-03 11.33
|
|
3 1 1 1.09474531 -0.40879796 -148.39119969 -0.00255821 -0.00164790 0.15D-04 0.30D-05 19.92
|
|
4 1 1 1.09500855 -0.40893462 -148.39133635 -0.00013667 -0.00001787 0.53D-06 0.15D-06 28.51
|
|
5 1 1 1.09505625 -0.40895111 -148.39135284 -0.00001649 -0.00004329 0.28D-07 0.49D-08 37.07
|
|
6 1 1 1.09506358 -0.40895347 -148.39135520 -0.00000236 -0.00000104 0.16D-08 0.29D-09 45.63
|
|
7 1 1 1.09506560 -0.40895401 -148.39135574 -0.00000054 -0.00000162 0.11D-09 0.14D-10 54.19
|
|
8 1 1 1.09506591 -0.40895408 -148.39135581 -0.00000007 -0.00000006 0.75D-11 0.98D-12 62.71
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09506591 -0.38043431 -148.36283604
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00474147 0.00209706
|
|
Space S -0.12337557 0.03817395
|
|
Space P -0.25231727 0.05479491
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.9%
|
|
S 13.3% 13.6%
|
|
P 0.2% 67.3% 0.5%
|
|
|
|
Initialization: 1.2%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 62.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00209706 gnorms= 0.03817395 gnormp= 0.05479491 gnorm= 1.09506591
|
|
ecorri= -0.00474147 ecorrs= -0.12337557 ecorrp= -0.25231727 ecorr= -0.40895408
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/002\0 0.9392795
|
|
222222/0020\ -0.1809314
|
|
222222/000\2 -0.1105920
|
|
222222/00\/\ -0.1078017
|
|
22222/200/\\ 0.0740209
|
|
22222/200\20 0.0690204
|
|
222222/00/\\ 0.0621388
|
|
222222/0002\ 0.0579233
|
|
22222/200\/\ 0.0502050
|
|
|
|
|
|
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 0.00209706 -0.00474145 0.39876012
|
|
Singles 0.03817395 -0.12337548 -0.26524908
|
|
Pairs 0.05479491 -0.25231724 -0.54246512
|
|
Total 1.09506591 -0.38043418 -0.40895408
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.98240173
|
|
Nuclear energy 59.67807543
|
|
Kinetic energy 148.27695023
|
|
One electron energy -317.87405673
|
|
Two electron energy 109.80462549
|
|
Virial quotient -1.00077157
|
|
Correlation energy -0.40895408
|
|
!RSPT2 STATE 1.2 Energy -148.391355811272
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.98073500 0.00000000 -0.55594628
|
|
Dipole moment /Debye 2.49277972 0.00000000 -1.41307450
|
|
|
|
!RSPT expec <1.2|H|1.2> -148.376019235059
|
|
|
|
Correlation energy -0.43103712
|
|
!RSPT3 STATE 1.2 Energy -148.413438854024
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 358.89 500 700 610 900 950 970 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 * 728.44 180.24 180.11 180.07 180.54 2.16 5.19 0.01
|
|
REAL TIME * 744.13 SEC
|
|
DISK USED * 1.21 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -148.413438854024
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-148.41343885 -148.43785190 -148.41526016 -148.43788611 -147.98240173
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|