1189 lines
49 KiB
Plaintext
1189 lines
49 KiB
Plaintext
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Working directory : /state/partition2/1192320/molpro.BdeJ2NAA6D/
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Global scratch directory : /state/partition2/1192320/molpro.BdeJ2NAA6D/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1192320/molpro.BdeJ2NAA6D/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0,triplet 1A2 calculation (complete vale
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memory,2000,m
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file,2,diazo_sa2cas9_avtz_3a2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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5
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.30830005
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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,9,3,3,0
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closed,5,0,1,0
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wf,22,1,0
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wf,22,4,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,22,1,0}
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{RS3,shift=0.3
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wf,22,4,2}
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{RS3,shift=0.3,ipea=0.25
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wf,22,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,22,4,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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(10,9)/aug-cc-pVTZ S0,triplet 1A2 calculation (com
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64 bit serial version DATE: 08-Dec-21 TIME: 14:57:03
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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_3a2.wfu assigned. Implementation=df Size= 21.67 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 22.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.57847016 -1.34390172
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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) = -148.05707063 -147.94599269
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -148.00153166
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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) = 5.71699610 5.71699610
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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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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 * 0.11 0.01
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REAL TIME * 0.18 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: 0.68 SEC, REAL TIME: 0.94 SEC
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SORT2 READ 34861050. AND WROTE 37398346. INTEGRALS IN 861 RECORDS. CPU TIME: 0.58 SEC, REAL TIME: 0.78 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 * 4.06 3.93 0.01
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REAL TIME * 5.14 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: 9 ( 4 3 2 0 )
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Number of external orbitals: 169 ( 64 37 46 22 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 1408 (4036 determinants, 15876 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=4
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Number of states: 1
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Number of CSFs: 1892 (2652 determinants, 10584 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2142.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 847 ( 22 closed/active, 366 closed/virtual, 0 active/active, 459 active/virtual )
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Total number of variables: 7535
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 11 41 0 -148.00153166 -148.00153166 -0.00000000 0.00003847 0.00000000 0.00000002 0.52E-08 0.66
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.40E-08)
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Final energy: -148.00153166
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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 0.99925
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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 1 2 s 0.28443 3 2 s 0.85742 3 4 s 0.26921 3 1 pz 0.27172
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5.1 2.00000 0.00000 1 2 s -0.68815 1 1 pz 0.27418 3 2 s 0.32894 4 1 s -0.66157
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4 3 s 0.31115
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6.1 1.00000 0.00000 1 1 pz -0.31294 2 2 s -0.87145 3 1 pz 0.43491
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7.1 1.00000 0.00000 1 1 pz 0.44978 2 1 pz -0.75989 3 1 pz 0.53949
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8.1 1.00000 0.00000 1 2 s 0.52605 1 4 s -0.32106 1 1 pz 0.77113 2 2 s -1.32014
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2 5 s -0.33713 2 3 pz -0.28238 3 2 s 0.46748 3 4 s 0.38920
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3 1 pz -0.91726
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9.1 1.00000 0.00000 1 2 s 0.52713 1 1 pz 0.73232 2 1 pz 1.68203 2 3 pz -0.45390
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3 2 s -0.53901 3 4 s -0.36003 3 1 pz 0.83842
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1.2 1.00000 0.00000 1 1 px 0.30523 2 1 px 0.69490 3 1 px 0.47055
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2.2 1.00000 0.00000 1 1 px 0.70242 3 1 px -0.59892
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3.2 1.00000 0.00000 1 1 px -0.65195 2 1 px 0.92333 3 1 px -0.78721
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1.3 2.00000 0.00000 1 1 py 0.68626 4 1 s 0.86009 4 3 s -0.47838
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2.3 1.00000 0.00000 2 1 py -0.70569 3 1 py -0.56993
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3.3 1.00000 0.00000 2 1 py -0.71265 3 1 py 0.81739
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CI Coefficients of symmetry 1
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=============================
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2200 220 20 0.94771328
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2200 202 20 -0.14105068
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2200 220 02 -0.12919941
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2200 022 20 -0.06560715
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2200 2ab 20 0.06149115
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2200 2ba 20 -0.06149115
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2200 b2a ab 0.05311629
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2200 a2b ba 0.05311629
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Energy: -148.05707063
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CI Coefficients of symmetry 4
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=============================
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2200 2a0 2a 0.95387578
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2200 aba 2a 0.12549727
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2200 20a 2a -0.11444060
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2200 0a2 2a -0.09632207
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2200 baa 2a -0.07763247
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2200 baa a2 0.07498292
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2200 20a a2 -0.05531106
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Energy: -147.94599269
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -148.057070628303
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Nuclear energy 61.23094290
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Kinetic energy 147.96656082
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One electron energy -320.67950970
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Two electron energy 111.39149617
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Virial ratio 2.00061169
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.57847017
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Dipole moment /Debye 0.00000000 0.00000000 -1.47032451
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Results for state 1.4
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=====================
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!MCSCF STATE 1.4 Energy -147.945992685444
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Nuclear energy 61.23094290
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Kinetic energy 148.40845855
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One electron energy -321.12559526
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Two electron energy 111.94865967
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Virial ratio 1.99688383
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!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.34390172
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Dipole moment /Debye 0.00000000 0.00000000 -3.41585747
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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> -0.578470166616 au = -1.470324505844 Debye
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!MCSCF expec <1.4|DMZ|1.4> -1.343901724086 au = -3.415857467514 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 -15.64865 2 1 s 0.99866
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2.1 2.00000 -15.59292 3 1 s 0.99925
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3.1 2.00000 -11.28025 1 1 s 1.00054
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4.1 2.00000 -0.94104 1 2 s 0.28443 3 2 s 0.85742 3 4 s 0.26921 3 1 pz 0.27172
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5.1 2.00000 -0.88887 1 2 s -0.68815 1 1 pz 0.27418 3 2 s 0.32894 4 1 s -0.66157
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4 3 s 0.31115
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6.1 1.98514 -1.16629 1 1 pz -0.28242 2 2 s -0.86985 3 1 pz 0.46709
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7.1 1.97713 -0.89067 1 1 pz 0.46692 2 1 pz -0.75900 3 1 pz 0.51069
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8.1 0.02408 0.69406 1 2 s 0.63497 1 4 s -0.31715 1 1 pz 0.92174 2 2 s -1.29652
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2 5 s -0.38286 2 1 pz 0.29868 2 3 pz -0.38019 3 2 s 0.32868
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3 4 s 0.29429 3 1 pz -0.69644
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9.1 0.01469 1.26925 1 2 s 0.39013 1 1 pz 0.53273 2 1 pz 1.65707 2 3 pz -0.37531
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3 2 s -0.63334 3 4 s -0.44078 3 1 pz 1.02981
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1.2 1.95143 -0.60767 1 1 px 0.29097 2 1 px 0.68886 3 1 px 0.48936
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2.2 1.45884 -0.23533 1 1 px 0.72252 3 1 px -0.57139
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3.2 0.08928 0.28492 1 1 px -0.63631 2 1 px 0.92790 3 1 px -0.79616
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1.3 2.00000 -0.64458 1 1 py 0.68626 4 1 s 0.86009 4 3 s -0.47838
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2.3 1.95669 -0.57400 2 1 py -0.70852 3 1 py -0.56668
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3.3 0.54272 0.06742 2 1 py -0.70984 3 1 py 0.81965
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Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
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Reoptimze the CI vectors with pseudo canonical orbitals
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CI Coefficients of symmetry 1
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=============================
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2200 220 20 0.94461002
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2200 202 20 -0.13823249
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2200 220 02 -0.12854808
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2200 2ab 20 0.08356213
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2200 2ba 20 -0.08356213
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2200 022 20 -0.06525910
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2200 b2a ab 0.05413656
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2200 a2b ba 0.05413656
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Energy: -148.05707063
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CI Coefficients of symmetry 4
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=============================
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2200 2a0 2a 0.95561937
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2200 aba 2a 0.12246503
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2200 20a 2a -0.10040398
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2200 0a2 2a -0.09713599
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2200 baa a2 0.07587796
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2200 baa 2a -0.06901088
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2200 20a a2 -0.05398430
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Energy: -147.94599269
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 220.73 500 700 610 900 950 970 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 1380
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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 * 5.13 1.08 3.93 0.01
|
|
REAL TIME * 6.36 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 825 conf 1408 CSFs
|
|
N elec internal: 19143 conf 48762 CSFs
|
|
N-1 el internal: 22708 conf 96948 CSFs
|
|
N-2 el internal: 15210 conf 102870 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 9 ( 4 3 2 0 )
|
|
Number of external orbitals: 169 ( 64 37 46 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.29 sec, npass= 1 Memory used: 0.83 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -148.05707063
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.71D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 96948
|
|
|
|
Number of internal configurations: 12516
|
|
Number of singly external configurations: 4317654
|
|
Number of doubly external configurations: 531717
|
|
Total number of contracted configurations: 4861887
|
|
Total number of uncontracted configurations: 389493102
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.40991728
|
|
Zeroth-order valence energy: -12.03393076
|
|
Zeroth-order total energy: -101.21290513
|
|
First-order energy: -46.84416550
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.30 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 686201 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.03595958 -0.01078787 -148.06785850 -0.01078787 -0.37386845 0.36D-01 0.55D-01 1.90
|
|
2 1 1 1.09510309 -0.41018232 -148.46725295 -0.39939445 -0.00164860 0.54D-03 0.21D-03 4.36
|
|
3 1 1 1.09646071 -0.41309038 -148.47016101 -0.00290805 -0.00181462 0.19D-04 0.39D-05 6.86
|
|
4 1 1 1.09676229 -0.41325121 -148.47032183 -0.00016083 -0.00004023 0.80D-06 0.16D-06 9.37
|
|
5 1 1 1.09681995 -0.41327135 -148.47034198 -0.00002015 -0.00005275 0.45D-07 0.67D-08 11.84
|
|
6 1 1 1.09682865 -0.41327418 -148.47034481 -0.00000283 -0.00000163 0.30D-08 0.35D-09 14.28
|
|
7 1 1 1.09683124 -0.41327487 -148.47034550 -0.00000069 -0.00000219 0.23D-09 0.20D-10 16.70
|
|
8 1 1 1.09683158 -0.41327495 -148.47034558 -0.00000008 -0.00000007 0.20D-10 0.14D-11 19.14
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09683158 -0.38422547 -148.44129610
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00726626 0.00352364
|
|
Space S -0.12140848 0.03783079
|
|
Space P -0.25555073 0.05547715
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.7%
|
|
S 19.1% 18.4%
|
|
P 0.4% 50.1% 0.6%
|
|
|
|
Initialization: 4.4%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 19.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00352364 gnorms= 0.03783079 gnormp= 0.05547715 gnorm= 1.09683158
|
|
ecorri= -0.00726626 ecorrs= -0.12140848 ecorrp= -0.25555073 ecorr= -0.41327495
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222200220220 0.9446100
|
|
222200202220 -0.1382328
|
|
222200220202 -0.1285479
|
|
2222002/\220 0.1181753
|
|
222200/2\2/\ -0.0877822
|
|
2222002/\2/\ 0.0792163
|
|
222/\02/\220 0.0736497
|
|
222200022220 -0.0652588
|
|
222/0\/2\220 0.0542732
|
|
222/0\2202/\ 0.0528057
|
|
|
|
|
|
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 0.00352364 -0.00726624 0.39764352
|
|
Singles 0.03783079 -0.12140836 -0.26117508
|
|
Pairs 0.05547715 -0.25555070 -0.54974339
|
|
Total 1.09683158 -0.38422529 -0.41327495
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.05707063
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.27975565
|
|
One electron energy -320.52472321
|
|
Two electron energy 110.82343473
|
|
Virial quotient -1.00128534
|
|
Correlation energy -0.41327495
|
|
!RSPT2 STATE 1.1 Energy -148.470345575513
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.60925731
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.54857763
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.448870718529
|
|
|
|
Correlation energy -0.42973872
|
|
!RSPT3 STATE 1.1 Energy -148.486809352158
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 220.73 500 700 610 900 950 970 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 * 69.03 63.89 1.08 3.93 0.01
|
|
REAL TIME * 71.98 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: 4 Triplet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 646 conf 1892 CSFs
|
|
N elec internal: 18615 conf 78096 CSFs
|
|
N-1 el internal: 21559 conf 172917 CSFs
|
|
N-2 el internal: 12946 conf 190914 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 9 ( 4 3 2 0 )
|
|
Number of external orbitals: 169 ( 64 37 46 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -147.94599269
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 172917
|
|
|
|
Number of internal configurations: 19496
|
|
Number of singly external configurations: 7671753
|
|
Number of doubly external configurations: 531717
|
|
Total number of contracted configurations: 8222966
|
|
Total number of uncontracted configurations: 722033581
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.40991728
|
|
Zeroth-order valence energy: -11.29309181
|
|
Zeroth-order total energy: -100.47206619
|
|
First-order energy: -47.47392650
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6442827 words, CPU-Time: 0.45 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1871487 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.04325551 -0.01297665 -147.95896934 -0.01297665 -0.38780305 0.43D-01 0.57D-01 2.18
|
|
2 1 1 1.10186367 -0.42294492 -148.36893760 -0.40996826 -0.00051696 0.66D-03 0.25D-03 6.33
|
|
3 1 1 1.10340673 -0.42616553 -148.37215821 -0.00322061 -0.00203154 0.26D-04 0.44D-05 10.38
|
|
4 1 1 1.10371023 -0.42633798 -148.37233067 -0.00017245 0.00000257 0.12D-05 0.25D-06 14.60
|
|
5 1 1 1.10378395 -0.42636367 -148.37235635 -0.00002568 -0.00006208 0.76D-07 0.10D-07 18.87
|
|
6 1 1 1.10379307 -0.42636654 -148.37235923 -0.00000287 -0.00000002 0.55D-08 0.71D-09 23.02
|
|
7 1 1 1.10379666 -0.42636765 -148.37236034 -0.00000111 -0.00000271 0.45D-09 0.43D-10 27.03
|
|
8 1 1 1.10379708 -0.42636775 -148.37236044 -0.00000010 -0.00000000 0.41D-10 0.36D-11 31.10
|
|
9 1 1 1.10379731 -0.42636781 -148.37236050 -0.00000006 -0.00000015 0.38D-11 0.27D-12 35.18
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.10379731 -0.39522862 -148.34122131
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00606354 0.00301981
|
|
Space S -0.12928387 0.04405333
|
|
Space P -0.25988121 0.05672417
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.9%
|
|
S 18.1% 33.3%
|
|
P 0.3% 40.2% 0.3%
|
|
|
|
Initialization: 1.8%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 35.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00301981 gnorms= 0.04405333 gnormp= 0.05672417 gnorm= 1.10379731
|
|
ecorri= -0.00606354 ecorrs= -0.12928387 ecorrp= -0.25988121 ecorr= -0.42636781
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002/022/ 0.9556194
|
|
222200/\/22/ 0.1353940
|
|
22220020/22/ -0.1004039
|
|
2222000/222/ -0.0971361
|
|
222200//\22/ -0.0625771
|
|
222200/\/2/2 -0.0622129
|
|
222200//\2/2 -0.0606552
|
|
22220020/2/2 -0.0539841
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00301981 -0.00606353 0.41328524
|
|
Singles 0.04405333 -0.12928386 -0.27893971
|
|
Pairs 0.05672417 -0.25988120 -0.56071335
|
|
Total 1.10379731 -0.39522859 -0.42636781
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.94599269
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.60240445
|
|
One electron energy -320.75298950
|
|
Two electron energy 111.14968610
|
|
Virial quotient -0.99845195
|
|
Correlation energy -0.42636781
|
|
!RSPT2 STATE 1.4 Energy -148.372360497955
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.28321587
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.26160941
|
|
|
|
!RSPT expec <1.4|H|1.4> -148.342983970304
|
|
|
|
Correlation energy -0.43819792
|
|
!RSPT3 STATE 1.4 Energy -148.384190605337
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 220.73 500 700 610 900 950 970 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 * 194.94 125.92 63.89 1.08 3.93 0.01
|
|
REAL TIME * 201.00 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)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 825 conf 1408 CSFs
|
|
N elec internal: 19143 conf 48762 CSFs
|
|
N-1 el internal: 22708 conf 96948 CSFs
|
|
N-2 el internal: 15210 conf 102870 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 9 ( 4 3 2 0 )
|
|
Number of external orbitals: 169 ( 64 37 46 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -148.05707063
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.71D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 96948
|
|
|
|
Number of internal configurations: 12516
|
|
Number of singly external configurations: 4317654
|
|
Number of doubly external configurations: 531717
|
|
Total number of contracted configurations: 4861887
|
|
Total number of uncontracted configurations: 389493102
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.40991728
|
|
Zeroth-order valence energy: -8.13465476
|
|
Zeroth-order total energy: -97.31362913
|
|
First-order energy: -50.74344150
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.28 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 686201 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.03410546 -0.01023164 -148.06730227 -0.01023164 -0.37123017 0.34D-01 0.55D-01 1.46
|
|
2 1 1 1.09270274 -0.40673564 -148.46380626 -0.39650400 -0.00170758 0.47D-03 0.20D-03 3.90
|
|
3 1 1 1.09394382 -0.40949371 -148.46656434 -0.00275807 -0.00172510 0.16D-04 0.36D-05 6.34
|
|
4 1 1 1.09423510 -0.40964582 -148.46671645 -0.00015211 -0.00004512 0.61D-06 0.14D-06 8.78
|
|
5 1 1 1.09428717 -0.40966397 -148.46673460 -0.00001815 -0.00004799 0.31D-07 0.58D-08 11.23
|
|
6 1 1 1.09429554 -0.40966667 -148.46673729 -0.00000270 -0.00000200 0.18D-08 0.29D-09 13.66
|
|
7 1 1 1.09429778 -0.40966726 -148.46673789 -0.00000059 -0.00000189 0.12D-09 0.16D-10 16.07
|
|
8 1 1 1.09429812 -0.40966734 -148.46673797 -0.00000008 -0.00000010 0.85D-11 0.10D-11 18.52
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09429812 -0.38137790 -148.43844853
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00705748 0.00326903
|
|
Space S -0.11955490 0.03603852
|
|
Space P -0.25476552 0.05499057
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.7%
|
|
S 19.9% 19.1%
|
|
P 0.4% 50.7% 0.5%
|
|
|
|
Initialization: 2.3%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 18.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00326903 gnorms= 0.03603852 gnormp= 0.05499057 gnorm= 1.09429812
|
|
ecorri= -0.00705748 ecorrs= -0.11955490 ecorrp= -0.25476552 ecorr= -0.40966734
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222200220220 0.9446100
|
|
222200202220 -0.1382328
|
|
222200220202 -0.1285479
|
|
2222002/\220 0.1181753
|
|
222200/2\2/\ -0.0877822
|
|
2222002/\2/\ 0.0792163
|
|
222/\02/\220 0.0736497
|
|
222200022220 -0.0652588
|
|
222/0\/2\220 0.0542732
|
|
222/0\2202/\ 0.0528057
|
|
|
|
|
|
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 0.00326903 -0.00705746 0.39450523
|
|
Singles 0.03603852 -0.11955480 -0.25684612
|
|
Pairs 0.05499057 -0.25476549 -0.54732645
|
|
Total 1.09429812 -0.38137775 -0.40966734
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.05707063
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.26575448
|
|
One electron energy -320.50865869
|
|
Two electron energy 110.81097782
|
|
Virial quotient -1.00135556
|
|
Correlation energy -0.40966734
|
|
!RSPT2 STATE 1.1 Energy -148.466737965346
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.60465054
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.53686838
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.449752127265
|
|
|
|
Correlation energy -0.42971064
|
|
!RSPT3 STATE 1.1 Energy -148.486781265834
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 220.73 500 700 610 900 950 970 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 * 258.79 63.84 125.92 63.89 1.08 3.93 0.01
|
|
REAL TIME * 266.48 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)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Triplet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 646 conf 1892 CSFs
|
|
N elec internal: 18615 conf 78096 CSFs
|
|
N-1 el internal: 21559 conf 172917 CSFs
|
|
N-2 el internal: 12946 conf 190914 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 9 ( 4 3 2 0 )
|
|
Number of external orbitals: 169 ( 64 37 46 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -147.94599269
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 172917
|
|
|
|
Number of internal configurations: 19496
|
|
Number of singly external configurations: 7671753
|
|
Number of doubly external configurations: 531717
|
|
Total number of contracted configurations: 8222966
|
|
Total number of uncontracted configurations: 722033581
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.40991728
|
|
Zeroth-order valence energy: -7.60122308
|
|
Zeroth-order total energy: -96.78019746
|
|
First-order energy: -51.16579523
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6442827 words, CPU-Time: 0.45 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1871487 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.03664940 -0.01099482 -147.95698751 -0.01099482 -0.37953441 0.37D-01 0.55D-01 2.18
|
|
2 1 1 1.09388006 -0.41225663 -148.35824932 -0.40126181 -0.00068450 0.48D-03 0.22D-03 6.31
|
|
3 1 1 1.09512575 -0.41509021 -148.36108289 -0.00283358 -0.00180193 0.17D-04 0.34D-05 10.45
|
|
4 1 1 1.09540509 -0.41524099 -148.36123367 -0.00015078 -0.00000852 0.64D-06 0.17D-06 14.52
|
|
5 1 1 1.09546069 -0.41526032 -148.36125301 -0.00001934 -0.00005040 0.35D-07 0.62D-08 18.62
|
|
6 1 1 1.09546869 -0.41526293 -148.36125561 -0.00000260 -0.00000068 0.21D-08 0.36D-09 22.84
|
|
7 1 1 1.09547115 -0.41526358 -148.36125627 -0.00000065 -0.00000199 0.14D-09 0.20D-10 27.04
|
|
8 1 1 1.09547153 -0.41526367 -148.36125635 -0.00000008 -0.00000005 0.10D-10 0.13D-11 31.05
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09547153 -0.38662221 -148.33261489
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00562377 0.00250355
|
|
Space S -0.12360515 0.03780911
|
|
Space P -0.25739329 0.05515886
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.3%
|
|
S 18.2% 33.0%
|
|
P 0.3% 39.5% 0.3%
|
|
|
|
Initialization: 2.1%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 31.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00250355 gnorms= 0.03780911 gnormp= 0.05515886 gnorm= 1.09547153
|
|
ecorri= -0.00562377 ecorrs= -0.12360515 ecorrp= -0.25739329 ecorr= -0.41526367
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002/022/ 0.9556194
|
|
222200/\/22/ 0.1353940
|
|
22220020/22/ -0.1004039
|
|
2222000/222/ -0.0971361
|
|
222200//\22/ -0.0625771
|
|
222200/\/2/2 -0.0622129
|
|
222200//\2/2 -0.0606552
|
|
22220020/2/2 -0.0539841
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00250355 -0.00562374 0.40318275
|
|
Singles 0.03780911 -0.12360504 -0.26552383
|
|
Pairs 0.05515886 -0.25739326 -0.55292258
|
|
Total 1.09547153 -0.38662204 -0.41526367
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.94599269
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.61236586
|
|
One electron energy -320.79638080
|
|
Two electron energy 111.20418155
|
|
Virial quotient -0.99831031
|
|
Correlation energy -0.41526367
|
|
!RSPT2 STATE 1.4 Energy -148.361256350941
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.29974843
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.30363100
|
|
|
|
!RSPT expec <1.4|H|1.4> -148.344279586355
|
|
|
|
Correlation energy -0.43631197
|
|
!RSPT3 STATE 1.4 Energy -148.382304659000
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 220.73 500 700 610 900 950 970 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 * 379.95 121.16 63.84 125.92 63.89 1.08 3.93 0.01
|
|
REAL TIME * 390.43 SEC
|
|
DISK USED * 670.40 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -148.382304659000
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-148.38230466 -148.48678127 -148.38419061 -148.48680935 -147.94599269
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|