1185 lines
50 KiB
Plaintext
1185 lines
50 KiB
Plaintext
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Working directory : /state/partition2/1192401/molpro.goEuQhgV7Z/
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Global scratch directory : /state/partition2/1192401/molpro.goEuQhgV7Z/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1192401/molpro.goEuQhgV7Z/
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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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***,formamide, CASPT3(10,8)/aug-cc-pVTZ 1A',1A" calculation (including valence pi an
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memory,2000,m
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file,2,formamide_sa2cas8_avtz_1as.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00183118 0.00000000 0.79313299
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O 2.26817156 0.00000000 0.43918824
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N -1.76886033 0.00000000 -1.06219243
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H -0.84133459 0.00000000 2.68872485
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H -1.21254414 0.00000000 -2.87596907
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H -3.61627502 0.00000000 -0.65031317}
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BASIS=AVTZ
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INT
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{MULTI
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occ,12,3
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closed,7,0
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wf,24,1,0
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wf,24,2,0
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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,24,1,0}
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{RS3,shift=0.3
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wf,24,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,24,2,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * formamide, CASPT3(10,8)/aug-cc-pVTZ 1A',1A" calculation (including val
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64 bit serial version DATE: 09-Dec-21 TIME: 10:02:18
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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 formamide_sa2cas8_avtz_1as.wfu assigned. Implementation=df Size= 22.12 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 = 24.00000000
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_PROGRAM = MULTI
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_DMX(1:2) = -1.39738243 -0.71102417
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.18650431 -0.21423596
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_DMX_SCF = -1.08543930
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.17347725
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_HOMO = 2.20000000
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_EHOMO = -0.30767324
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_LUMO = 3.20000000
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_ELUMO = 0.33773475
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_ENERGY(1:2) = -169.09057018 -168.87188388
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -168.98122703
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_ENUC = 71.28859313
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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 = 12-Oct-21
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_LASTORB = MCSCF
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_PGROUP = Cs
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_TIME = 13:00:02
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_DMX_CC(1:2) = 3.26198903 3.26198903
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 0.79151247 0.79151247
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_DMX_NUC(1:2) = 0.10418350 0.10418350
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -0.00060054 -0.00060054
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_SYM_CATION = 2.00000000
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_TRDMX = -0.00000000
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_TRDMY = -0.07699554
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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 22.12 500 610 700 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 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 33.60 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O F aug-cc-pVTZ selected for orbital group 2
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Library entry N S aug-cc-pVTZ selected for orbital group 3
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Library entry N P aug-cc-pVTZ selected for orbital group 3
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Library entry N D aug-cc-pVTZ selected for orbital group 3
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Library entry N F aug-cc-pVTZ selected for orbital group 3
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Library entry H S aug-cc-pVTZ selected for orbital group 4
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Library entry H P aug-cc-pVTZ selected for orbital group 4
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Library entry H D aug-cc-pVTZ selected for orbital group 4
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group Cs
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.001831180 0.000000000 0.793132990
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2 O 8.00 2.268171560 0.000000000 0.439188240
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3 N 7.00 -1.768860330 0.000000000 -1.062192430
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4 H 1.00 -0.841334590 0.000000000 2.688724850
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5 H 1.00 -1.212544140 0.000000000 -2.875969070
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6 H 1.00 -3.616275020 0.000000000 -0.650313170
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Bond lengths in Bohr (Angstrom)
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1-2 2.293812461 1-3 2.564679480 1-4 2.074655879 3-5 1.897175111 3-6 1.892771925
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( 1.213833280) ( 1.357169934) ( 1.097860612) ( 1.003941834) ( 1.001611768)
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Bond angles
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1-3-5 119.28541432 1-3-6 121.09443364 2-1-3 124.78647635 2-1-4 122.85610321
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3-1-4 112.35742044 5-3-6 119.62015204
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NUCLEAR CHARGE: 24
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NUMBER OF PRIMITIVE AOS: 282
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NUMBER OF SYMMETRY AOS: 249
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NUMBER OF CONTRACTIONS: 207 ( 138A' + 69A" )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 3 ( 3A' + 0A" )
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NUMBER OF VALENCE ORBITALS: 15 ( 12A' + 3A" )
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NUCLEAR REPULSION ENERGY 71.28859313
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Eigenvalues of metric
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1 0.557E-04 0.812E-04 0.139E-03 0.185E-03 0.256E-03 0.426E-03 0.527E-03 0.767E-03
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2 0.234E-02 0.406E-02 0.622E-02 0.668E-02 0.101E-01 0.113E-01 0.156E-01 0.174E-01
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Contracted 2-electron integrals neglected if value below 1.0D-11
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AO integral compression algorithm 1 Integral accuracy 1.0D-11
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573.571 MB (compressed) written to integral file ( 52.5%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 118402551. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15999437 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 136550978. AND WROTE 116760039. INTEGRALS IN 338 RECORDS. CPU TIME: 1.21 SEC, REAL TIME: 1.84 SEC
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SORT2 READ 116760039. AND WROTE 118402551. INTEGRALS IN 2188 RECORDS. CPU TIME: 1.14 SEC, REAL TIME: 1.53 SEC
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FILE SIZES: FILE 1: 604.8 MBYTE, FILE 4: 1417.7 MBYTE, TOTAL: 2022.5 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 19 515.30 500 700 610 900 950 970 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 22.12 500 610 700 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 * 7.88 7.74 0.01
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REAL TIME * 9.64 SEC
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DISK USED * 1.91 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 7 ( 7 0 )
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Number of active orbitals: 8 ( 5 3 )
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Number of external orbitals: 192 ( 126 66 )
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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: 606 (1586 determinants, 3136 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: 570 (1550 determinants, 3136 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: 1745 ( 35 closed/active, 882 closed/virtual, 0 active/active, 828 active/virtual )
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Total number of variables: 4881
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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 27 54 0 -168.98122703 -168.98122703 -0.00000000 0.00004716 0.00000000 0.00000002 0.11E-07 1.89
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.44E-08)
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Final energy: -168.98122703
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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 0.99823
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2.1 2.00000 0.00000 3 1 s 0.99935
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3.1 2.00000 0.00000 1 1 s 1.00035
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4.1 2.00000 0.00000 2 2 s 0.86808 2 1 px 0.27509
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5.1 2.00000 0.00000 2 2 s -0.28387 3 2 s 0.71755 5 1 s 0.40923 6 1 s 0.46727
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6.1 2.00000 0.00000 1 2 s 0.50363 1 1 pz 0.34837 3 1 pz 0.32884 4 1 s 0.61536
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4 3 s -0.32810 5 1 s -0.37209
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7.1 2.00000 0.00000 1 2 s 0.25270 3 1 px 0.47670 3 1 pz -0.41088 4 1 s 0.36678
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5 1 s 0.53291 6 1 s -0.59189
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8.1 1.00000 0.00000 1 2 s 0.37832 1 1 pz -0.51840 3 2 s 0.31288 3 1 px 0.41626
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3 1 pz 0.40414
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9.1 1.00000 0.00000 1 2 s -0.37558 1 1 px -0.59094 2 1 px 0.73983
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10.1 1.00000 0.00000 2 1 pz 0.89858 4 1 s -0.26440
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11.1 1.00000 0.00000 1 2 s -1.03109 1 1 px -0.43952 1 1 pz 0.67840 2 2 s 0.46732
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2 4 s 0.29909 2 5 s 0.35065 2 1 px -0.97172 2 1 pz -0.27925
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3 2 s 0.47238 3 1 px 0.45359 3 1 pz 0.40103 4 2 s -0.28673
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4 3 s -0.41032
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12.1 1.00000 0.00000 1 2 s -0.25396 1 1 px -1.17913 1 1 pz -0.51059 2 2 s 0.43435
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2 4 s 0.37469 2 5 s 0.35647 2 1 px -0.72444 2 1 pz 0.75467
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2 3 pz -0.31604 3 2 s -0.46612 3 1 px -0.39223 3 1 pz -0.39685
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1.2 1.00000 0.00000 1 1 py 0.29059 3 1 py 0.81510
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2.2 1.00000 0.00000 1 1 py -0.40256 2 1 py -0.81736
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3.2 1.00000 0.00000 1 1 py 0.88194 2 1 py -0.56668 3 1 py -0.36033
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CI Coefficients of symmetry 1
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=============================
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22200 220 0.96407262
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22200 202 -0.12222134
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22200 2ab -0.10116204
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22200 2ba 0.10116204
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Energy: -169.09057018
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CI Coefficients of symmetry 2
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=============================
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22b00 22a 0.68790928
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22a00 22b -0.68790928
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22b00 2a2 -0.11689627
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22a00 2b2 0.11689627
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Energy: -168.87188388
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -169.090570181080
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Nuclear energy 71.28859313
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Kinetic energy 169.00231260
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One electron energy -371.86228020
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Two electron energy 131.48311689
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Virial ratio 2.00052223
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!MCSCF STATE 1.1 Dipole moment -1.39738243 0.00000000 -0.18650431
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Dipole moment /Debye -3.55179185 0.00000000 -0.47404667
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -168.871883882505
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Nuclear energy 71.28859313
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Kinetic energy 169.29066533
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One electron energy -371.49252649
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Two electron energy 131.33204947
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Virial ratio 1.99752626
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!MCSCF STATE 1.2 Dipole moment -0.71102417 0.00000000 -0.21423595
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Dipole moment /Debye -1.80724316 0.00000000 -0.54453348
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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|DMX|1.1> -1.397382425938 au = -3.551791852832 Debye
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!MCSCF expec <1.2|DMX|1.2> -0.711024165238 au = -1.807243164351 Debye
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!MCSCF expec <1.1|DMZ|1.1> -0.186504308084 au = -0.474046667308 Debye
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!MCSCF expec <1.2|DMZ|1.2> -0.214235954727 au = -0.544533482359 Debye
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Transition values: (only non-zero values with the ground state are shown)
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!MCSCF trans <1.1|DMY|1.2> -0.076995536449 au = -0.195703133220 Debye
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -20.57733 2 1 s 0.99823
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2.1 2.00000 -15.57064 3 1 s 0.99935
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3.1 2.00000 -11.27746 1 1 s 1.00035
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4.1 2.00000 -1.16386 2 2 s 0.86808 2 1 px 0.27509
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5.1 2.00000 -1.10237 2 2 s -0.28387 3 2 s 0.71755 5 1 s 0.40923 6 1 s 0.46727
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6.1 2.00000 -0.79370 1 2 s 0.50363 1 1 pz 0.34837 3 1 pz 0.32884 4 1 s 0.61536
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4 3 s -0.32810 5 1 s -0.37209
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7.1 2.00000 -0.67346 1 2 s 0.25270 3 1 px 0.47670 3 1 pz -0.41088 4 1 s 0.36678
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5 1 s 0.53291 6 1 s -0.59189
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8.1 1.98193 -0.92051 1 2 s -0.51842 1 1 px -0.39024 1 1 pz 0.31542 2 1 px 0.68814
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9.1 1.98413 -0.78747 1 1 px -0.48262 1 1 pz -0.40615 2 1 px 0.29921 3 2 s 0.30542
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3 1 px 0.40377 3 1 pz 0.38067
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10.1 1.49410 -0.35473 2 1 pz 0.88273 4 1 s -0.27606
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11.1 0.02147 0.75271 1 2 s -0.74631 1 1 pz 0.84758 2 1 px -0.44750 2 1 pz -0.63777
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2 3 pz 0.30034 3 2 s 0.64465 3 1 px 0.58948 3 1 pz 0.54734
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4 3 s -0.32861
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12.1 0.01904 1.02327 1 2 s -0.75747 1 1 px -1.23517 2 2 s 0.61470 2 4 s 0.47605
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2 5 s 0.48748 2 1 px -1.12496 2 1 pz 0.49908
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1.2 1.96358 -0.58463 1 1 py -0.47264 2 1 py -0.66977 3 1 py -0.34388
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2.2 1.97956 -0.43324 2 1 py -0.50693 3 1 py 0.74618
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3.2 0.55619 0.10734 1 1 py 0.89385 2 1 py -0.53439 3 1 py -0.37357
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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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22200 220 0.95495165
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22200 a2b -0.11569650
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22200 b2a 0.11569650
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22200 022 -0.08791656
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22200 2ab -0.08306092
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22200 2ba 0.08306092
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22200 202 -0.06599468
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Energy: -169.09057018
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|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
22b00 22a 0.69081675
|
|
22a00 22b -0.69081675
|
|
22b00 a22 -0.08148972
|
|
22a00 b22 0.08148972
|
|
|
|
Energy: -168.87188388
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 546.48 500 700 610 900 950 970 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 22.12 500 610 700 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 * 10.93 3.05 7.74 0.01
|
|
REAL TIME * 12.94 SEC
|
|
DISK USED * 1.91 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 406 conf 606 CSFs
|
|
N elec internal: 5460 conf 10836 CSFs
|
|
N-1 el internal: 9192 conf 32256 CSFs
|
|
N-2 el internal: 9231 conf 55794 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 4 ( 4 0 )
|
|
Number of active orbitals: 8 ( 5 3 )
|
|
Number of external orbitals: 192 ( 126 66 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.94 sec, npass= 1 Memory used: 2.05 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -169.09057018
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.95D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 32256
|
|
|
|
Number of internal configurations: 5504
|
|
Number of singly external configurations: 3104496
|
|
Number of doubly external configurations: 1360656
|
|
Total number of contracted configurations: 4470656
|
|
Total number of uncontracted configurations: 541186232
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 71.28859313
|
|
Core energy: -167.16875803
|
|
Zeroth-order valence energy: -13.61988888
|
|
Zeroth-order total energy: -109.50005377
|
|
First-order energy: -59.59051641
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2209286 words, CPU-Time: 0.09 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 328279 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 1.03340553 -0.01002166 -169.10059184 -0.01002166 -0.48536379 0.33D-01 0.77D-01 2.07
|
|
2 1 1 1.11067131 -0.51942141 -169.60999159 -0.50939975 0.00022831 0.40D-03 0.25D-03 4.88
|
|
3 1 1 1.11150587 -0.52200288 -169.61257306 -0.00258147 -0.00180209 0.16D-04 0.34D-05 7.68
|
|
4 1 1 1.11172705 -0.52213596 -169.61270614 -0.00013308 0.00001585 0.63D-06 0.22D-06 10.49
|
|
5 1 1 1.11177284 -0.52215257 -169.61272275 -0.00001661 -0.00005362 0.41D-07 0.83D-08 13.30
|
|
6 1 1 1.11177932 -0.52215463 -169.61272481 -0.00000206 -0.00000001 0.25D-08 0.62D-09 16.10
|
|
7 1 1 1.11178156 -0.52215534 -169.61272552 -0.00000070 -0.00000231 0.20D-09 0.36D-10 18.91
|
|
8 1 1 1.11178186 -0.52215541 -169.61272559 -0.00000007 -0.00000003 0.16D-10 0.29D-11 21.70
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11178186 -0.48862085 -169.57919103
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00371288 0.00140358
|
|
Space S -0.11673784 0.03358483
|
|
Space P -0.36817013 0.07679346
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.0%
|
|
S 10.3% 8.6%
|
|
P 0.2% 68.9% 1.6%
|
|
|
|
Initialization: 7.5%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 21.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00140358 gnorms= 0.03358483 gnormp= 0.07679346 gnorm= 1.11178186
|
|
ecorri= -0.00371288 ecorrs= -0.11673784 ecorrp= -0.36817013 ecorr= -0.52215541
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222200220 0.9549517
|
|
222222200/2\ -0.1636195
|
|
2222222002/\ -0.1174659
|
|
222222200022 -0.0879166
|
|
222222200202 -0.0659946
|
|
222222/\02/\ 0.0621997
|
|
2222/220\/2\ 0.0544306
|
|
|
|
|
|
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 0.00140358 -0.00371287 0.51421983
|
|
Singles 0.03358483 -0.11673773 -0.24949924
|
|
Pairs 0.07679346 -0.36817007 -0.78687600
|
|
Total 1.11178186 -0.48862067 -0.52215541
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -169.09057018
|
|
Nuclear energy 71.28859313
|
|
Kinetic energy 169.31733541
|
|
One electron energy -371.52154103
|
|
Two electron energy 130.62022231
|
|
Virial quotient -1.00174460
|
|
Correlation energy -0.52215541
|
|
!RSPT2 STATE 1.1 Energy -169.612725588908
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -1.38844868 0.00000000 -0.20720327
|
|
Dipole moment /Debye -3.52908453 0.00000000 -0.52665818
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.575721193238
|
|
|
|
Correlation energy -0.53938212
|
|
!RSPT3 STATE 1.1 Energy -169.629952296684
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 546.48 500 700 610 900 950 970 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 22.12 500 610 700 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 * 68.06 57.12 3.05 7.74 0.01
|
|
REAL TIME * 71.17 SEC
|
|
DISK USED * 1.91 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 378 conf 570 CSFs
|
|
N elec internal: 5460 conf 10836 CSFs
|
|
N-1 el internal: 9192 conf 32256 CSFs
|
|
N-2 el internal: 8816 conf 55037 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 4 ( 4 0 )
|
|
Number of active orbitals: 8 ( 5 3 )
|
|
Number of external orbitals: 192 ( 126 66 )
|
|
|
|
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 -168.87188388
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 32256
|
|
|
|
Number of internal configurations: 5332
|
|
Number of singly external configurations: 3088656
|
|
Number of doubly external configurations: 1360656
|
|
Total number of contracted configurations: 4454644
|
|
Total number of uncontracted configurations: 534108352
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 71.28859313
|
|
Core energy: -167.16875803
|
|
Zeroth-order valence energy: -13.19013327
|
|
Zeroth-order total energy: -109.07029816
|
|
First-order energy: -59.80158572
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2193666 words, CPU-Time: 0.08 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 327694 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 1.03908582 -0.01172575 -168.88360963 -0.01172575 -0.49783812 0.39D-01 0.81D-01 0.63
|
|
2 1 1 1.12150222 -0.53733640 -169.40922028 -0.52561065 -0.00019736 0.55D-03 0.25D-03 3.33
|
|
3 1 1 1.12277702 -0.54031160 -169.41219548 -0.00297520 -0.00197653 0.23D-04 0.42D-05 6.05
|
|
4 1 1 1.12306607 -0.54047769 -169.41236157 -0.00016609 0.00000730 0.10D-05 0.29D-06 8.75
|
|
5 1 1 1.12313704 -0.54050258 -169.41238647 -0.00002489 -0.00006299 0.67D-07 0.12D-07 11.44
|
|
6 1 1 1.12314660 -0.54050560 -169.41238948 -0.00000302 -0.00000014 0.48D-08 0.97D-09 14.15
|
|
7 1 1 1.12315029 -0.54050675 -169.41239063 -0.00000115 -0.00000287 0.40D-09 0.55D-10 16.85
|
|
8 1 1 1.12315079 -0.54050687 -169.41239075 -0.00000012 -0.00000003 0.37D-10 0.53D-11 19.54
|
|
9 1 1 1.12315103 -0.54050693 -169.41239081 -0.00000006 -0.00000016 0.35D-11 0.36D-12 22.22
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12315103 -0.50356162 -169.37544551
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00471152 0.00210938
|
|
Space S -0.12484853 0.04041410
|
|
Space P -0.37400158 0.08062755
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.9%
|
|
S 11.2% 9.5%
|
|
P 0.2% 73.5% 1.8%
|
|
|
|
Initialization: 0.9%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 22.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00210938 gnorms= 0.04041410 gnormp= 0.08062755 gnorm= 1.12315103
|
|
ecorri= -0.00471152 ecorrs= -0.12484853 ecorrp= -0.37400158 ecorr= -0.54050693
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/0022\ 0.9769624
|
|
222222/00\22 -0.1152439
|
|
222222/002\2 -0.0538893
|
|
|
|
|
|
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 0.00210938 -0.00471151 0.53039253
|
|
Singles 0.04041410 -0.12484851 -0.26801681
|
|
Pairs 0.08062755 -0.37400158 -0.80288265
|
|
Total 1.12315103 -0.50356160 -0.54050693
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.87188388
|
|
Nuclear energy 71.28859313
|
|
Kinetic energy 169.63731467
|
|
One electron energy -371.13757054
|
|
Two electron energy 130.43658660
|
|
Virial quotient -0.99867409
|
|
Correlation energy -0.54050693
|
|
!RSPT2 STATE 1.2 Energy -169.412390813940
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.70293209 0.00000000 -0.20668548
|
|
Dipole moment /Debye -1.78667517 0.00000000 -0.52534209
|
|
|
|
!RSPT expec <1.2|H|1.2> -169.361277010321
|
|
|
|
Correlation energy -0.54966240
|
|
!RSPT3 STATE 1.2 Energy -169.421546284759
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 546.48 500 700 610 900 950 970 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 22.12 500 610 700 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 * 125.55 57.49 57.12 3.05 7.74 0.01
|
|
REAL TIME * 129.74 SEC
|
|
DISK USED * 1.91 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 406 conf 606 CSFs
|
|
N elec internal: 5460 conf 10836 CSFs
|
|
N-1 el internal: 9192 conf 32256 CSFs
|
|
N-2 el internal: 9231 conf 55794 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 4 ( 4 0 )
|
|
Number of active orbitals: 8 ( 5 3 )
|
|
Number of external orbitals: 192 ( 126 66 )
|
|
|
|
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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -169.09057018
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.95D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 32256
|
|
|
|
Number of internal configurations: 5504
|
|
Number of singly external configurations: 3104496
|
|
Number of doubly external configurations: 1360656
|
|
Total number of contracted configurations: 4470656
|
|
Total number of uncontracted configurations: 541186232
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 71.28859313
|
|
Core energy: -167.16875803
|
|
Zeroth-order valence energy: -9.18522021
|
|
Zeroth-order total energy: -105.06538511
|
|
First-order energy: -64.02518508
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2209286 words, CPU-Time: 0.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 328279 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 1.03198823 -0.00959647 -169.10016665 -0.00959647 -0.48331160 0.32D-01 0.77D-01 0.67
|
|
2 1 1 1.10914837 -0.51710101 -169.60767119 -0.50750454 0.00005431 0.35D-03 0.24D-03 3.55
|
|
3 1 1 1.10994385 -0.51960188 -169.61017206 -0.00250087 -0.00174088 0.14D-04 0.33D-05 6.44
|
|
4 1 1 1.11016662 -0.51973220 -169.61030238 -0.00013031 0.00000590 0.51D-06 0.21D-06 9.26
|
|
5 1 1 1.11020990 -0.51974785 -169.61031803 -0.00001565 -0.00005046 0.31D-07 0.77D-08 12.11
|
|
6 1 1 1.11021655 -0.51975006 -169.61032024 -0.00000221 -0.00000063 0.17D-08 0.56D-09 15.08
|
|
7 1 1 1.11021865 -0.51975062 -169.61032080 -0.00000055 -0.00000211 0.12D-09 0.33D-10 18.03
|
|
8 1 1 1.11021897 -0.51975069 -169.61032087 -0.00000007 -0.00000007 0.88D-11 0.26D-11 20.99
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11021897 -0.48668499 -169.57725518
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00365022 0.00134781
|
|
Space S -0.11546153 0.03242619
|
|
Space P -0.36757324 0.07644496
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 11.0% 9.3%
|
|
P 0.2% 73.7% 1.7%
|
|
|
|
Initialization: 1.0%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 21.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00134781 gnorms= 0.03242619 gnormp= 0.07644496 gnorm= 1.11021897
|
|
ecorri= -0.00365022 ecorrs= -0.11546153 ecorrp= -0.36757324 ecorr= -0.51975069
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222200220 0.9549517
|
|
222222200/2\ -0.1636195
|
|
2222222002/\ -0.1174659
|
|
222222200022 -0.0879166
|
|
222222200202 -0.0659946
|
|
222222/\02/\ 0.0621997
|
|
2222/220\/2\ 0.0544306
|
|
|
|
|
|
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 0.00134781 -0.00365021 0.51195408
|
|
Singles 0.03242619 -0.11546143 -0.24661202
|
|
Pairs 0.07644496 -0.36757319 -0.78509275
|
|
Total 1.11021897 -0.48668483 -0.51975069
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -169.09057018
|
|
Nuclear energy 71.28859313
|
|
Kinetic energy 169.32132502
|
|
One electron energy -371.52472145
|
|
Two electron energy 130.62580746
|
|
Virial quotient -1.00170679
|
|
Correlation energy -0.51975069
|
|
!RSPT2 STATE 1.1 Energy -169.610320866619
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -1.38888358 0.00000000 -0.20218052
|
|
Dipole moment /Debye -3.53018993 0.00000000 -0.51389162
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.576011231182
|
|
|
|
Correlation energy -0.53894588
|
|
!RSPT3 STATE 1.1 Energy -169.629516061466
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 546.48 500 700 610 900 950 970 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 22.12 500 610 700 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 * 182.35 56.79 57.49 57.12 3.05 7.74 0.01
|
|
REAL TIME * 187.60 SEC
|
|
DISK USED * 1.91 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 378 conf 570 CSFs
|
|
N elec internal: 5460 conf 10836 CSFs
|
|
N-1 el internal: 9192 conf 32256 CSFs
|
|
N-2 el internal: 8816 conf 55037 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 4 ( 4 0 )
|
|
Number of active orbitals: 8 ( 5 3 )
|
|
Number of external orbitals: 192 ( 126 66 )
|
|
|
|
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 -168.87188388
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 32256
|
|
|
|
Number of internal configurations: 5332
|
|
Number of singly external configurations: 3088656
|
|
Number of doubly external configurations: 1360656
|
|
Total number of contracted configurations: 4454644
|
|
Total number of uncontracted configurations: 534108352
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 71.28859313
|
|
Core energy: -167.16875803
|
|
Zeroth-order valence energy: -8.96402856
|
|
Zeroth-order total energy: -104.84419346
|
|
First-order energy: -64.02769043
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2193666 words, CPU-Time: 0.09 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 327694 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 1.03398275 -0.01019483 -168.88207871 -0.01019483 -0.49038852 0.34D-01 0.79D-01 0.63
|
|
2 1 1 1.11449222 -0.52762459 -169.39950847 -0.51742976 -0.00020840 0.41D-03 0.22D-03 3.33
|
|
3 1 1 1.11545246 -0.53025940 -169.40214328 -0.00263481 -0.00177952 0.16D-04 0.36D-05 6.02
|
|
4 1 1 1.11570392 -0.53040150 -169.40228538 -0.00014210 0.00000359 0.58D-06 0.21D-06 8.72
|
|
5 1 1 1.11575552 -0.53041973 -169.40230362 -0.00001824 -0.00005237 0.33D-07 0.81D-08 11.41
|
|
6 1 1 1.11576294 -0.53042218 -169.40230607 -0.00000245 -0.00000035 0.18D-08 0.56D-09 14.10
|
|
7 1 1 1.11576531 -0.53042281 -169.40230669 -0.00000062 -0.00000216 0.13D-09 0.30D-10 16.81
|
|
8 1 1 1.11576565 -0.53042288 -169.40230676 -0.00000007 -0.00000004 0.87D-11 0.23D-11 19.51
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11576565 -0.49569318 -169.36757707
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00440527 0.00177206
|
|
Space S -0.11987169 0.03499271
|
|
Space P -0.37141622 0.07900088
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.0%
|
|
S 11.2% 9.3%
|
|
P 0.3% 73.2% 1.9%
|
|
|
|
Initialization: 1.1%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 19.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00177206 gnorms= 0.03499271 gnormp= 0.07900088 gnorm= 1.11576565
|
|
ecorri= -0.00440527 ecorrs= -0.11987169 ecorrp= -0.37141622 ecorr= -0.53042288
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/0022\ 0.9769624
|
|
222222/00\22 -0.1152439
|
|
222222/002\2 -0.0538893
|
|
|
|
|
|
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 0.00177206 -0.00440525 0.52099488
|
|
Singles 0.03499271 -0.11987159 -0.25654038
|
|
Pairs 0.07900088 -0.37141618 -0.79487738
|
|
Total 1.11576565 -0.49569302 -0.53042288
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.87188388
|
|
Nuclear energy 71.28859313
|
|
Kinetic energy 169.63916565
|
|
One electron energy -371.16544196
|
|
Two electron energy 130.47454207
|
|
Virial quotient -0.99860375
|
|
Correlation energy -0.53042288
|
|
!RSPT2 STATE 1.2 Energy -169.402306760963
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.70717287 0.00000000 -0.20560402
|
|
Dipole moment /Debye -1.79745414 0.00000000 -0.52259328
|
|
|
|
!RSPT expec <1.2|H|1.2> -169.362900477304
|
|
|
|
Correlation energy -0.54785947
|
|
!RSPT3 STATE 1.2 Energy -169.419743351092
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 546.48 500 700 610 900 950 970 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 22.12 500 610 700 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 * 237.27 54.92 56.79 57.49 57.12 3.05 7.74 0.01
|
|
REAL TIME * 243.50 SEC
|
|
DISK USED * 1.91 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -169.419743351092
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-169.41974335 -169.62951606 -169.42154628 -169.62995230 -168.87188388
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|