1196 lines
50 KiB
Plaintext
1196 lines
50 KiB
Plaintext
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Working directory : /state/partition2/1192323/molpro.2x4pCSbLSj/
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Global scratch directory : /state/partition2/1192323/molpro.2x4pCSbLSj/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1192323/molpro.2x4pCSbLSj/
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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(10,10)/aug-cc-pVTZ S0,1B1 calculation (complete valence pi
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memory,2000,m
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file,2,diazo_sa2cas10_avtz_1b1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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5
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.30830005
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N 0.00000000 0.00000000 0.14457890
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N 0.00000000 0.00000000 2.29923216
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H 0.00000000 1.79875201 -3.24272317
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H 0.00000000 -1.79875201 -3.24272317}
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BASIS=AVTZ
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INT
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{MULTI
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occ,10,3,3,0
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closed,5,0,1,0
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wf,22,1,0
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wf,22,2,0
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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= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * diazomethane, CASPT3(10,10)/aug-cc-pVTZ S0,1B1 calculation (complete v
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64 bit serial version DATE: 08-Dec-21 TIME: 15:08:02
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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_sa2cas10_avtz_1b1.wfu assigned. Implementation=df Size= 21.67 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 22.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.61591881 0.28433026
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.44565068
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_HOMO = 2.20000000
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_EHOMO = -0.25085307
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_LUMO = 3.30000000
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_ELUMO = 0.25595456
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_ENERGY(1:2) = -148.06140910 -147.89279196
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -147.97710053
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_ENUC = 61.23094290
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2142.20000000
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_STATUS = 1.00000000
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_DATE = 08-Oct-21
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_LASTORB = MCSCF
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_PGROUP = C2v
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_TIME = 16:18:15
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 5.55283655 5.55283655
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -3.22856922 -3.22856922
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_SYM_CATION = 2.00000000
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_TRDMX = -0.29915643
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_TRDMY = -0.00000000
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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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.02
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REAL TIME * 0.19 SEC
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DISK USED * 33.14 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry 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 C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 -2.308300050
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2 N 7.00 0.000000000 0.000000000 0.144578900
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3 N 7.00 0.000000000 0.000000000 2.299232160
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4 H 1.00 0.000000000 1.798752010 -3.242723170
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5 H 1.00 0.000000000 -1.798752010 -3.242723170
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Bond lengths in Bohr (Angstrom)
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1-2 2.452878950 1-4 2.026981835 1-5 2.026981835 2-3 2.154653260
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( 1.298007641) ( 1.072632594) ( 1.072632594) ( 1.140193403)
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Bond angles
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1-2-3 180.00000000 2-1-4 117.45116060 2-1-5 117.45116060 4-1-5 125.09767880
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NUCLEAR CHARGE: 22
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NUMBER OF PRIMITIVE AOS: 255
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NUMBER OF SYMMETRY AOS: 224
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NUMBER OF CONTRACTIONS: 184 ( 73A1 + 40B1 + 49B2 + 22A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 3 ( 3A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 14 ( 7A1 + 3B1 + 4B2 + 0A2 )
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NUCLEAR REPULSION ENERGY 61.23094290
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Eigenvalues of metric
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1 0.295E-04 0.835E-04 0.109E-03 0.322E-03 0.417E-03 0.874E-03 0.116E-02 0.134E-02
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2 0.937E-03 0.177E-02 0.598E-02 0.794E-02 0.114E-01 0.159E-01 0.267E-01 0.406E-01
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3 0.627E-04 0.544E-03 0.693E-03 0.143E-02 0.196E-02 0.324E-02 0.488E-02 0.842E-02
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4 0.544E-02 0.102E-01 0.228E-01 0.566E-01 0.906E-01 0.185E+00 0.240E+00 0.298E+00
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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225.706 MB (compressed) written to integral file ( 61.0%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 37398346. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999475 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 46269082. AND WROTE 34861050. INTEGRALS IN 101 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 0.94 SEC
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SORT2 READ 34861050. AND WROTE 37398346. INTEGRALS IN 861 RECORDS. CPU TIME: 0.61 SEC, REAL TIME: 0.79 SEC
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FILE SIZES: FILE 1: 256.5 MBYTE, FILE 4: 423.7 MBYTE, TOTAL: 680.2 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 19 208.16 500 700 610 900 950 970 1002 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 4.11 3.97 0.02
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REAL TIME * 5.18 SEC
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DISK USED * 670.40 MB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 6 ( 5 0 1 0 )
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Number of active orbitals: 10 ( 5 3 2 0 )
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Number of external orbitals: 168 ( 63 37 46 22 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 5072 (16072 determinants, 63504 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 4924 (16072 determinants, 63504 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2142.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 906 ( 27 closed/active, 361 closed/virtual, 0 active/active, 518 active/virtual )
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Total number of variables: 33050
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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 17 51 0 -147.97710053 -147.97710053 -0.00000000 0.00005116 0.00000000 0.00000001 0.20E-07 1.10
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.53E-08)
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Final energy: -147.97710053
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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 0.99870
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2.1 2.00000 0.00000 3 1 s 0.99930
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3.1 2.00000 0.00000 1 1 s 1.00054
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4.1 2.00000 0.00000 3 2 s 0.91649 3 4 s 0.28759 3 1 pz 0.31569
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5.1 2.00000 0.00000 1 2 s -0.73866 1 1 pz 0.28338 4 1 s -0.68921 4 3 s 0.33257
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6.1 1.00000 0.00000 1 1 pz -0.37540 2 2 s -0.88340 3 1 pz 0.34254
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7.1 1.00000 0.00000 1 1 pz 0.38279 2 1 pz -0.77159 3 1 pz 0.61006
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8.1 1.00000 0.00000 1 4 s -0.44755 1 5 s 0.32019 1 3 pz 0.40220 1 4 pz 0.61731
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2 5 s 0.39120 2 3 pz 0.48534 2 4 pz 0.67627 3 4 s -0.60647
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3 5 s -1.48563 3 3 pz 0.28173 4 3 s 0.67167 4 4 s 1.02578
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9.1 1.00000 0.00000 1 2 s 0.42796 1 4 s -0.35041 1 1 pz 0.66863 2 2 s -1.34381
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2 1 pz -0.30835 3 2 s 0.52995 3 4 s 0.35830 3 1 pz -1.02471
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10.1 1.00000 0.00000 1 2 s 0.57559 1 1 pz 0.80599 1 2 pz 0.25808 1 2 d0 0.26777
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2 2 s -0.27190 2 5 s -0.25203 2 1 pz 1.68070 2 3 pz -0.47745
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3 2 s -0.49026 3 4 s -0.33159 3 1 pz 0.72501
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1.2 1.00000 0.00000 1 1 px 0.25727 2 1 px 0.71696 3 1 px 0.51895
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2.2 1.00000 0.00000 1 1 px 0.70425 3 1 px -0.58735
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3.2 1.00000 0.00000 1 1 px -0.64224 2 1 px 0.98592 3 1 px -0.82260
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1.3 2.00000 0.00000 1 1 py 0.70474 4 1 s 0.85037 4 3 s -0.49278
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2.3 1.00000 0.00000 2 1 py -0.71591 3 1 py -0.60368
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3.3 1.00000 0.00000 2 1 py -1.03489 3 1 py 0.97381
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CI Coefficients of symmetry 1
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=============================
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22000 220 20 0.95473646
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22000 220 02 -0.12890087
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22000 202 20 -0.12500741
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22000 022 20 -0.06870369
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22000 a2b ba 0.05934511
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22000 b2a ab 0.05934511
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Energy: -148.06140910
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CI Coefficients of symmetry 2
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=============================
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22a00 2b0 20 0.67054280
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22b00 2a0 20 -0.67054280
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22a00 2b0 02 -0.09482216
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22b00 2a0 02 0.09482216
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22a00 bab 20 -0.08183913
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22b00 aba 20 -0.08183913
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22a00 0b2 20 -0.06430796
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22b00 0a2 20 0.06430796
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Energy: -147.89279196
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -148.061409096927
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Nuclear energy 61.23094290
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Kinetic energy 148.61020641
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One electron energy -321.58235762
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Two electron energy 112.29000562
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Virial ratio 1.99630714
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.61591880
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Dipole moment /Debye 0.00000000 0.00000000 -1.56550943
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -147.892791961995
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Nuclear energy 61.23094290
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Kinetic energy 147.32136822
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One electron energy -316.79950566
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Two electron energy 107.67577079
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Virial ratio 2.00387876
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!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.28433017
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Dipole moment /Debye 0.00000000 0.00000000 0.72269520
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State-averaged charge density matrix saved on record 2142.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMZ|1.1> -0.615918797694 au = -1.565509431812 Debye
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!MCSCF expec <1.2|DMZ|1.2> 0.284330165458 au = 0.722695195275 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|DMX|1.2> -0.299156431574 au = -0.760379804887 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 -15.76612 2 1 s 0.99870
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2.1 2.00000 -15.70954 3 1 s 0.99930
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3.1 2.00000 -11.32829 1 1 s 1.00054
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4.1 2.00000 -1.01222 3 2 s 0.91649 3 4 s 0.28759 3 1 pz 0.31569
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5.1 2.00000 -0.93543 1 2 s -0.73866 1 1 pz 0.28338 4 1 s -0.68921 4 3 s 0.33257
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6.1 1.98292 -1.27166 2 2 s -0.87728 3 1 pz 0.50098
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7.1 1.97731 -0.98409 1 1 pz 0.47251 2 1 pz -0.77161 3 1 pz 0.48702
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8.1 0.50016 0.00796 1 4 s -0.45049 1 5 s 0.32068 1 3 pz 0.40085 1 4 pz 0.61767
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2 5 s 0.38939 2 3 pz 0.48426 2 4 pz 0.67672 3 4 s -0.60311
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3 5 s -1.48502 3 3 pz 0.28233 4 3 s 0.67276 4 4 s 1.02627
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9.1 0.02396 0.63784 1 2 s 0.59716 1 4 s -0.34561 1 1 pz 0.89924 2 2 s -1.35602
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2 5 s -0.31368 2 1 pz 0.26731 2 3 pz -0.34062 3 2 s 0.33780
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3 1 pz -0.72574
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10.1 0.01592 1.18151 1 2 s 0.39983 1 1 pz 0.53828 2 1 pz 1.68695 2 3 pz -0.38539
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3 2 s -0.63924 3 4 s -0.43406 3 1 pz 1.02504
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1.2 1.94978 -0.69680 1 1 px 0.25308 2 1 px 0.71312 3 1 px 0.52646
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2.2 1.47557 -0.29698 1 1 px 0.69901 3 1 px -0.59225
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3.2 0.07387 0.22705 1 1 px -0.64958 2 1 px 0.98675 3 1 px -0.81427
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1.3 2.00000 -0.68571 1 1 py 0.70474 4 1 s 0.85037 4 3 s -0.49278
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2.3 1.93214 -0.64546 2 1 py -0.72446 3 1 py -0.59559
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3.3 0.06837 0.19900 2 1 py -1.02892 3 1 py 0.97878
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Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
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Reoptimze the CI vectors with pseudo canonical orbitals
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CI Coefficients of symmetry 1
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=============================
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22000 220 20 0.95489364
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22000 220 02 -0.12890300
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22000 202 20 -0.12486515
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22000 022 20 -0.06883284
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22000 a2b ba 0.05981857
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22000 b2a ab 0.05981857
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Energy: -148.06140910
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CI Coefficients of symmetry 2
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=============================
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22a00 2b0 20 0.67016017
|
|
22b00 2a0 20 -0.67016017
|
|
22a00 2b0 02 -0.09463940
|
|
22b00 2a0 02 0.09463940
|
|
22a00 bab 20 -0.08155148
|
|
22b00 aba 20 -0.08155148
|
|
22a00 0b2 20 -0.06408698
|
|
22b00 0a2 20 0.06408698
|
|
|
|
Energy: -147.89279196
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.44 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 5.78 1.68 3.97 0.02
|
|
REAL TIME * 7.07 SEC
|
|
DISK USED * 670.40 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 2522 conf 5072 CSFs
|
|
N elec internal: 74593 conf 248094 CSFs
|
|
N-1 el internal: 74329 conf 407814 CSFs
|
|
N-2 el internal: 41457 conf 348228 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 5 3 2 0 )
|
|
Number of external orbitals: 168 ( 63 37 46 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.30 sec, npass= 1 Memory used: 0.95 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -148.06140910
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 407814
|
|
|
|
Number of internal configurations: 63000
|
|
Number of singly external configurations: 18119300
|
|
Number of doubly external configurations: 618909
|
|
Total number of contracted configurations: 18801209
|
|
Total number of uncontracted configurations: 1309124464
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41134758
|
|
Zeroth-order valence energy: -11.51831748
|
|
Zeroth-order total energy: -100.69872216
|
|
First-order energy: -47.36268694
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21574339 words, CPU-Time: 2.28 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4491059 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.03812801 -0.01143840 -148.07284750 -0.01143840 -0.37334769 0.38D-01 0.56D-01 11.36
|
|
2 1 1 1.09592222 -0.40417006 -148.46557916 -0.39273166 -0.00071427 0.85D-03 0.42D-03 21.61
|
|
3 1 1 1.09534918 -0.40762447 -148.46903357 -0.00345441 -0.00233221 0.32D-04 0.99D-05 32.21
|
|
4 1 1 1.09592499 -0.40790802 -148.46931711 -0.00028355 0.00003336 0.14D-05 0.39D-06 42.76
|
|
5 1 1 1.09598818 -0.40793170 -148.46934080 -0.00002369 -0.00007349 0.81D-07 0.18D-07 52.72
|
|
6 1 1 1.09600504 -0.40793703 -148.46934612 -0.00000533 0.00000144 0.53D-08 0.95D-09 62.82
|
|
7 1 1 1.09600836 -0.40793809 -148.46934718 -0.00000106 -0.00000312 0.40D-09 0.59D-10 72.80
|
|
8 1 1 1.09600913 -0.40793826 -148.46934735 -0.00000017 0.00000007 0.33D-10 0.41D-11 82.91
|
|
9 1 1 1.09600936 -0.40793830 -148.46934740 -0.00000005 -0.00000016 0.30D-11 0.32D-12 93.08
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.09600936 -0.37913550 -148.44054459
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00816495 0.00392652
|
|
Space S -0.12078163 0.03862870
|
|
Space P -0.25018892 0.05345414
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.7%
|
|
S 24.3% 28.9%
|
|
P 0.3% 32.3% 0.2%
|
|
|
|
Initialization: 3.6%
|
|
Other: 3.6%
|
|
|
|
Total CPU: 93.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00392652 gnorms= 0.03862870 gnormp= 0.05345414 gnorm= 1.09600936
|
|
ecorri= -0.00816495 ecorrs= -0.12078163 ecorrp= -0.25018892 ecorr= -0.40793830
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222000220220 0.9548936
|
|
2222000220202 -0.1289029
|
|
2222000202220 -0.1248654
|
|
2222000/2\2/\ -0.0972780
|
|
222/0\02/\220 0.0762069
|
|
22220002/\2/\ 0.0691806
|
|
2222000022220 -0.0688326
|
|
222/00\2202/\ 0.0555394
|
|
222/00\/2\220 0.0538586
|
|
|
|
|
|
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 0.00392652 -0.00816492 0.39036781
|
|
Singles 0.03862870 -0.12078161 -0.25991473
|
|
Pairs 0.05345414 -0.25018892 -0.53839139
|
|
Total 1.09600936 -0.37913545 -0.40793830
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.06140910
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.43290571
|
|
One electron energy -320.74950998
|
|
Two electron energy 111.04921968
|
|
Virial quotient -1.00024551
|
|
Correlation energy -0.40793830
|
|
!RSPT2 STATE 1.1 Energy -148.469347401096
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.56910742
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.44652678
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.448553554058
|
|
|
|
Correlation energy -0.42431396
|
|
!RSPT3 STATE 1.1 Energy -148.485723056813
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.44 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 394.97 389.19 1.68 3.97 0.02
|
|
REAL TIME * 403.74 SEC
|
|
DISK USED * 984.44 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 2367 conf 4924 CSFs
|
|
N elec internal: 74425 conf 247863 CSFs
|
|
N-1 el internal: 73327 conf 406929 CSFs
|
|
N-2 el internal: 39998 conf 347747 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 5 3 2 0 )
|
|
Number of external orbitals: 168 ( 63 37 46 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -147.89279196
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.55D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 406929
|
|
|
|
Number of internal configurations: 62034
|
|
Number of singly external configurations: 18071185
|
|
Number of doubly external configurations: 618909
|
|
Total number of contracted configurations: 18752128
|
|
Total number of uncontracted configurations: 1307188393
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41134758
|
|
Zeroth-order valence energy: -13.93758786
|
|
Zeroth-order total energy: -103.11799254
|
|
First-order energy: -44.77479942
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21429261 words, CPU-Time: 2.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4485728 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 1.03886847 -0.01166054 -147.90445250 -0.01166054 -0.33329330 0.39D-01 0.47D-01 10.98
|
|
2 1 1 1.09260409 -0.37716003 -148.26995199 -0.36549949 -0.00398211 0.61D-03 0.25D-03 21.08
|
|
3 1 1 1.09696813 -0.38150492 -148.27429688 -0.00434489 -0.00190927 0.28D-04 0.65D-05 31.12
|
|
4 1 1 1.09753629 -0.38178043 -148.27457239 -0.00027550 -0.00015673 0.14D-05 0.42D-06 41.26
|
|
5 1 1 1.09767390 -0.38182697 -148.27461894 -0.00004655 -0.00006447 0.10D-06 0.21D-07 51.43
|
|
6 1 1 1.09770067 -0.38183534 -148.27462730 -0.00000837 -0.00000837 0.68D-08 0.19D-08 61.47
|
|
7 1 1 1.09770828 -0.38183769 -148.27462965 -0.00000235 -0.00000308 0.63D-09 0.12D-09 71.51
|
|
8 1 1 1.09771002 -0.38183816 -148.27463012 -0.00000047 -0.00000052 0.51D-10 0.12D-10 81.77
|
|
9 1 1 1.09771056 -0.38183830 -148.27463026 -0.00000014 -0.00000018 0.53D-11 0.95D-12 91.85
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.09771056 -0.35252513 -148.24531709
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00947998 0.00485120
|
|
Space S -0.11915636 0.04327803
|
|
Space P -0.22388879 0.04958132
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.0%
|
|
S 24.0% 29.6%
|
|
P 0.3% 32.4% 0.2%
|
|
|
|
Initialization: 3.0%
|
|
Other: 3.5%
|
|
|
|
Total CPU: 91.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00485120 gnorms= 0.04327803 gnormp= 0.04958132 gnorm= 1.09771056
|
|
ecorri= -0.00947998 ecorrs= -0.11915636 ecorrp= -0.22388879 ecorr= -0.38183830
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/002\0220 0.9477496
|
|
2222/002\0202 -0.1338403
|
|
2222/00\/\220 -0.1258886
|
|
2222/000\2220 -0.0906327
|
|
2222/00/\\2/\ 0.0814967
|
|
2222/00/\\220 0.0644572
|
|
2222/00\202/\ 0.0573835
|
|
|
|
|
|
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 0.00485120 -0.00947995 0.36130169
|
|
Singles 0.04327803 -0.11915630 -0.25812883
|
|
Pairs 0.04958132 -0.22388877 -0.48501115
|
|
Total 1.09771056 -0.35252502 -0.38183830
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.89279196
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.02082731
|
|
One electron energy -317.22965775
|
|
Two electron energy 107.72408459
|
|
Virial quotient -1.00171464
|
|
Correlation energy -0.38183830
|
|
!RSPT2 STATE 1.2 Energy -148.274630259955
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.27385096
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.69605971
|
|
|
|
!RSPT expec <1.2|H|1.2> -148.250484364963
|
|
|
|
Correlation energy -0.39264275
|
|
!RSPT3 STATE 1.2 Energy -148.285434707978
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.44 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 787.53 392.56 389.19 1.68 3.97 0.02
|
|
REAL TIME * 803.51 SEC
|
|
DISK USED * 984.44 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 2522 conf 5072 CSFs
|
|
N elec internal: 74593 conf 248094 CSFs
|
|
N-1 el internal: 74329 conf 407814 CSFs
|
|
N-2 el internal: 41457 conf 348228 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 5 3 2 0 )
|
|
Number of external orbitals: 168 ( 63 37 46 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -148.06140910
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 407814
|
|
|
|
Number of internal configurations: 63000
|
|
Number of singly external configurations: 18119300
|
|
Number of doubly external configurations: 618909
|
|
Total number of contracted configurations: 18801209
|
|
Total number of uncontracted configurations: 1309124464
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41134758
|
|
Zeroth-order valence energy: -7.60801755
|
|
Zeroth-order total energy: -96.78842222
|
|
First-order energy: -51.27298687
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21574339 words, CPU-Time: 2.27 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4491059 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.03513134 -0.01053940 -148.07194850 -0.01053940 -0.37039168 0.35D-01 0.55D-01 10.88
|
|
2 1 1 1.09303541 -0.40066420 -148.46207329 -0.39012479 -0.00089573 0.69D-03 0.39D-03 21.18
|
|
3 1 1 1.09239267 -0.40389234 -148.46530143 -0.00322814 -0.00219411 0.25D-04 0.84D-05 31.35
|
|
4 1 1 1.09293643 -0.40415518 -148.46556428 -0.00026284 0.00001999 0.10D-05 0.33D-06 41.72
|
|
5 1 1 1.09299674 -0.40417725 -148.46558635 -0.00002207 -0.00006602 0.54D-07 0.14D-07 51.91
|
|
6 1 1 1.09301159 -0.40418193 -148.46559102 -0.00000467 0.00000072 0.32D-08 0.74D-09 62.12
|
|
7 1 1 1.09301467 -0.40418291 -148.46559200 -0.00000098 -0.00000266 0.22D-09 0.44D-10 72.67
|
|
8 1 1 1.09301532 -0.40418305 -148.46559214 -0.00000014 0.00000002 0.16D-10 0.29D-11 83.14
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09301532 -0.37627845 -148.43768755
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00796160 0.00368510
|
|
Space S -0.11867183 0.03618456
|
|
Space P -0.24964502 0.05314566
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.5%
|
|
S 24.2% 28.5%
|
|
P 0.4% 32.2% 0.2%
|
|
|
|
Initialization: 3.5%
|
|
Other: 3.6%
|
|
|
|
Total CPU: 83.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00368510 gnorms= 0.03618456 gnormp= 0.05314566 gnorm= 1.09301532
|
|
ecorri= -0.00796160 ecorrs= -0.11867183 ecorrp= -0.24964502 ecorr= -0.40418305
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222000220220 0.9548936
|
|
2222000220202 -0.1289029
|
|
2222000202220 -0.1248654
|
|
2222000/2\2/\ -0.0972780
|
|
222/0\02/\220 0.0762069
|
|
22220002/\2/\ 0.0691806
|
|
2222000022220 -0.0688326
|
|
222/00\2202/\ 0.0555394
|
|
222/00\/2\220 0.0538586
|
|
|
|
|
|
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 0.00368510 -0.00796153 0.38707875
|
|
Singles 0.03618456 -0.11867166 -0.25494475
|
|
Pairs 0.05314566 -0.24964496 -0.53631704
|
|
Total 1.09301532 -0.37627816 -0.40418305
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.06140910
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.48398128
|
|
One electron energy -320.84769833
|
|
Two electron energy 111.15116328
|
|
Virial quotient -0.99987615
|
|
Correlation energy -0.40418305
|
|
!RSPT2 STATE 1.1 Energy -148.465592143782
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.58114448
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.47712192
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.449595157835
|
|
|
|
Correlation energy -0.42429332
|
|
!RSPT3 STATE 1.1 Energy -148.485702420918
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.44 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1165.29 377.76 392.56 389.19 1.68 3.97 0.02
|
|
REAL TIME * 1187.90 SEC
|
|
DISK USED * 984.44 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 2367 conf 4924 CSFs
|
|
N elec internal: 74425 conf 247863 CSFs
|
|
N-1 el internal: 73327 conf 406929 CSFs
|
|
N-2 el internal: 39998 conf 347747 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 5 3 2 0 )
|
|
Number of external orbitals: 168 ( 63 37 46 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -147.89279196
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.55D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 406929
|
|
|
|
Number of internal configurations: 62034
|
|
Number of singly external configurations: 18071185
|
|
Number of doubly external configurations: 618909
|
|
Total number of contracted configurations: 18752128
|
|
Total number of uncontracted configurations: 1307188393
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41134758
|
|
Zeroth-order valence energy: -10.27481563
|
|
Zeroth-order total energy: -99.45522030
|
|
First-order energy: -48.43757166
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21429261 words, CPU-Time: 2.23 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4485728 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 1.03251653 -0.00975496 -147.90254692 -0.00975496 -0.32631444 0.33D-01 0.45D-01 11.22
|
|
2 1 1 1.08365396 -0.36673227 -148.25952423 -0.35697731 -0.00367937 0.49D-03 0.21D-03 21.70
|
|
3 1 1 1.08739594 -0.37058277 -148.26337473 -0.00385050 -0.00170521 0.19D-04 0.50D-05 32.62
|
|
4 1 1 1.08785214 -0.37080526 -148.26359723 -0.00022250 -0.00013228 0.81D-06 0.23D-06 43.44
|
|
5 1 1 1.08794786 -0.37083770 -148.26362966 -0.00003244 -0.00005210 0.47D-07 0.11D-07 54.23
|
|
6 1 1 1.08796548 -0.37084321 -148.26363517 -0.00000550 -0.00000630 0.28D-08 0.69D-09 64.51
|
|
7 1 1 1.08796985 -0.37084456 -148.26363652 -0.00000136 -0.00000219 0.20D-09 0.43D-10 74.40
|
|
8 1 1 1.08797081 -0.37084480 -148.26363677 -0.00000024 -0.00000034 0.15D-10 0.32D-11 84.23
|
|
9 1 1 1.08797108 -0.37084487 -148.26363683 -0.00000006 -0.00000011 0.12D-11 0.24D-12 94.22
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.08797108 -0.34445355 -148.23724551
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00895084 0.00418994
|
|
Space S -0.11382985 0.03607099
|
|
Space P -0.22167285 0.04771014
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.0%
|
|
S 23.8% 29.4%
|
|
P 0.3% 32.5% 0.2%
|
|
|
|
Initialization: 3.0%
|
|
Other: 3.7%
|
|
|
|
Total CPU: 94.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00418994 gnorms= 0.03607099 gnormp= 0.04771014 gnorm= 1.08797108
|
|
ecorri= -0.00895084 ecorrs= -0.11382985 ecorrp= -0.22167285 ecorr= -0.37084487
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/002\0220 0.9477496
|
|
2222/002\0202 -0.1338403
|
|
2222/00\/\220 -0.1258886
|
|
2222/000\2220 -0.0906327
|
|
2222/00/\\2/\ 0.0814967
|
|
2222/00/\\220 0.0644572
|
|
2222/00\202/\ 0.0573835
|
|
|
|
|
|
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 0.00418994 -0.00895082 0.35157153
|
|
Singles 0.03607099 -0.11382981 -0.24510248
|
|
Pairs 0.04771014 -0.22167284 -0.47731392
|
|
Total 1.08797108 -0.34445347 -0.37084487
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.89279196
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 147.93838856
|
|
One electron energy -317.11804631
|
|
Two electron energy 107.62346658
|
|
Virial quotient -1.00219854
|
|
Correlation energy -0.37084487
|
|
!RSPT2 STATE 1.2 Energy -148.263636830324
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.25821077
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.65630630
|
|
|
|
!RSPT expec <1.2|H|1.2> -148.252668985306
|
|
|
|
Correlation energy -0.39153580
|
|
!RSPT3 STATE 1.2 Energy -148.284327762998
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.44 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1550.71 385.42 377.76 392.56 389.19 1.68 3.97 0.02
|
|
REAL TIME * 1580.62 SEC
|
|
DISK USED * 984.44 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -148.284327762998
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-148.28432776 -148.48570242 -148.28543471 -148.48572306 -147.89279196
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|