777 lines
37 KiB
Plaintext
777 lines
37 KiB
Plaintext
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Working directory : /state/partition1/1197321/molpro.yozyVIKEYL/
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Global scratch directory : /state/partition1/1197321/molpro.yozyVIKEYL/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1197321/molpro.yozyVIKEYL/
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id : irsamc
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Nodes nprocs
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compute-12-3.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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***,trans-butadiene, CASPT3(10,10)/aug-cc-pVTZ 1Ag,2Ag calculation
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memory,2000,m
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file,2,buta_sa2cas10_avtz_ag.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 1.14656244 0.00000000 0.75468820
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C -1.14656244 0.00000000 -0.75468820
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C 3.48132647 0.00000000 -0.22482805
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C -3.48132647 0.00000000 0.22482805
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H 0.90770978 0.00000000 2.78883925
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H -0.90770978 0.00000000 -2.78883925
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H 3.77525814 0.00000000 -2.24895470
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H -3.77525814 0.00000000 2.24895470
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H 5.13664967 0.00000000 0.96861890
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H -5.13664967 0.00000000 -0.96861890}
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BASIS=AVTZ
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INT
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{MULTI
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occ,8,2,8,2
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closed,5,0,5,0
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wf,30,1,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.4
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wf,30,1,0
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state,2}
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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 * trans-butadiene, CASPT3(10,10)/aug-cc-pVTZ 1Ag,2Ag calculation
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64 bit serial version DATE: 01-Feb-22 TIME: 21:40:00
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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 buta_sa2cas10_avtz_ag.wfu assigned. Implementation=df Size= 25.96 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 30.00000000
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_PROGRAM = NEVPT2
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.40000000
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_EHOMO = -0.32010358
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_LUMO = 2.20000000
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_ELUMO = 0.11905432
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_ENERGC = -155.36954242
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_ENERGY = -155.37772521
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_ENERGY_METHOD = NEVPT2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 103.88781019
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2143.20000000
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_STATUS = -1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 20-Sep-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/BUTADIENE/molpro.xml
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_PGROUP = C2h
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_TIME = 14:36:51
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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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) = -0.00000000 -0.00000000
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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) = 0.00000000 0.00000000
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.28 SEC
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DISK USED * 37.45 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 H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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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 C2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 1.146562440 0.000000000 0.754688200
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2 C 6.00 -1.146562440 0.000000000 -0.754688200
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3 C 6.00 3.481326470 0.000000000 -0.224828050
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4 C 6.00 -3.481326470 0.000000000 0.224828050
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5 H 1.00 0.907709780 0.000000000 2.788839250
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6 H 1.00 -0.907709780 0.000000000 -2.788839250
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7 H 1.00 3.775258140 0.000000000 -2.248954700
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8 H 1.00 -3.775258140 0.000000000 2.248954700
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9 H 1.00 5.136649670 0.000000000 0.968618900
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10 H 1.00 -5.136649670 0.000000000 -0.968618900
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Bond lengths in Bohr (Angstrom)
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1-2 2.745293943 1-3 2.531911365 1-5 2.048126238 2-4 2.531911365 2-6 2.048126238
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( 1.452746992) ( 1.339829794) ( 1.083821730) ( 1.339829794) ( 1.083821730)
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3- 7 2.045356820 3- 9 2.040688736 4- 8 2.045356820 4-10 2.040688736
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( 1.082356217) ( 1.079885974) ( 1.082356217) ( 1.079885974)
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Bond angles
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1-2-4 123.88658643 1-2-6 116.65655976 1-3-7 121.02217543 1-3-9 121.44955604
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2- 1- 3 123.88658643 2- 1- 5 116.65655976 2- 4- 8 121.02217543 2- 4-10 121.44955604
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3- 1- 5 119.45685381 4- 2- 6 119.45685381 7- 3- 9 117.52826854 8- 4-10 117.52826854
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NUCLEAR CHARGE: 30
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NUMBER OF PRIMITIVE AOS: 430
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NUMBER OF SYMMETRY AOS: 382
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NUMBER OF CONTRACTIONS: 322 ( 108Ag + 53Au + 108Bu + 53Bg )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg )
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NUMBER OF VALENCE ORBITALS: 22 ( 9Ag + 2Au + 9Bu + 2Bg )
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NUCLEAR REPULSION ENERGY 103.88781019
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Eigenvalues of metric
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1 0.740E-05 0.970E-05 0.188E-04 0.260E-04 0.657E-04 0.772E-04 0.127E-03 0.278E-03
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2 0.869E-03 0.172E-02 0.353E-02 0.482E-02 0.668E-02 0.795E-02 0.981E-02 0.148E-01
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3 0.333E-05 0.693E-05 0.951E-05 0.204E-04 0.258E-04 0.785E-04 0.101E-03 0.130E-03
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4 0.674E-03 0.139E-02 0.250E-02 0.396E-02 0.478E-02 0.595E-02 0.804E-02 0.119E-01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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2148.794 MB (compressed) written to integral file ( 64.1%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 346145265. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31997737 RECORD LENGTH: 524288
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Memory used in sort: 32.55 MW
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SORT1 READ 418864048. AND WROTE 346128869. INTEGRALS IN 995 RECORDS. CPU TIME: 6.37 SEC, REAL TIME: 8.56 SEC
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SORT2 READ 346128869. AND WROTE 346145265. INTEGRALS IN 8197 RECORDS. CPU TIME: 4.03 SEC, REAL TIME: 5.29 SEC
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FILE SIZES: FILE 1: 2181.2 MBYTE, FILE 4: 4173.4 MBYTE, TOTAL: 6354.6 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 1798.76 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 28.61 28.48 0.01
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REAL TIME * 34.11 SEC
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DISK USED * 5.94 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: 10 ( 5 0 5 0 )
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Number of active orbitals: 10 ( 3 2 3 2 )
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Number of external orbitals: 302 ( 100 51 100 51 )
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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: 2
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Number of CSFs: 4936 (15912 determinants, 63504 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state 1.1)
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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 0.50000
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Number of orbital rotations: 1834 ( 30 closed/active, 1000 closed/virtual, 0 active/active, 804 active/virtual )
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Total number of variables: 33658
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 18 25 0 -154.97157813 -154.97157813 -0.00000000 0.00004250 0.00000000 0.00000001 0.67E-07 4.17
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.54E-08)
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Final energy: -154.97157813
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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 1 1 s 0.97651
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2.1 2.00000 0.00000 3 1 s 0.97613
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3.1 2.00000 0.00000 3 2 s 0.64392 3 1 px 0.31623 7 1 s 0.48312 9 1 s 0.50195
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9 3 s -0.27870
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4.1 2.00000 0.00000 1 2 s 0.46287 1 1 pz 0.48575 5 1 s 0.76860
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5.1 2.00000 0.00000 3 1 px 0.26244 3 1 pz 0.59040 7 1 s -0.59130 7 3 s 0.28441
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9 1 s 0.62632 9 3 s -0.29291
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6.1 1.00000 0.00000 1 2 s -0.72533 1 4 s 0.35899 1 1 pz 0.51117 3 2 s -0.27740
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3 1 px 0.38078
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7.1 1.00000 0.00000 1 1 px 0.86830 3 2 s 0.36536 3 1 px -0.45678
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8.1 1.00000 0.00000 1 2 s 0.99339 1 4 s 0.94940 1 5 s 0.62390 1 1 px 1.25554
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1 1 pz -0.50441 1 3 px 0.29269 1 3 pz -0.29975 3 2 s -0.94616
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3 5 s -0.53519 3 1 px 1.00557 3 1 pz -0.43149 3 2 px 0.40626
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3 3 px 0.47764 3 2 d1+ 0.25071 5 2 s 0.30021 7 3 s -0.38750
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9 2 s -0.41848 9 3 s -0.36756
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1.2 1.00000 0.00000 1 1 py 0.66478 3 1 py 0.49228
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2.2 1.00000 0.00000 1 1 py -0.55768 3 1 py 0.79958
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1.3 2.00000 0.00000 1 1 s 0.96118 3 1 s 0.27698
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2.3 2.00000 0.00000 1 1 s -0.27669 3 1 s 0.96152
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3.3 2.00000 0.00000 3 2 s 0.68247 3 1 px 0.31653 7 1 s 0.49436 9 1 s 0.52373
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4.3 2.00000 0.00000 1 2 s 0.45777 1 1 pz 0.49132 5 1 s 0.69826 5 3 s -0.30029
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5.3 2.00000 0.00000 3 1 pz 0.58263 5 1 s -0.32640 7 1 s -0.58679 7 3 s 0.25279
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9 1 s 0.59843 9 3 s -0.29415
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6.3 1.00000 0.00000 1 2 s 0.53519 1 1 px 0.48736 1 1 pz -0.28207 1 3 px -0.34854
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3 2 s 0.38721 3 1 px -0.55041
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7.3 1.00000 0.00000 1 2 s 1.39481 1 4 s 0.75749 1 5 s -0.63616 1 1 px -0.74028
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1 1 pz -0.95400 1 2 pz -0.25333 1 3 pz -0.73913 3 2 s -0.43352
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3 4 s 0.40119 3 5 s 0.88177 3 1 px 0.50281 3 3 px 0.49075
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5 2 s 0.52698 5 3 s 1.10277 5 3 pz -0.25463 9 2 s -0.30515
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9 3 s -0.82517
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8.3 1.00000 0.00000 1 2 s 0.42893 1 4 s -0.66577 1 5 s -0.37567 1 1 px 1.64279
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1 2 px 0.58645 1 3 px 0.42146 1 3 pz 0.36453 1 2 d1+ -0.48800
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1 3 d1+ -0.39825 3 2 s -0.82817 3 4 s -0.37098 3 1 px 0.91890
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3 1 pz -0.39435 3 2 px 0.38843 3 3 pz -0.41721 3 2 d0 0.31501
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3 3 d0 0.28425 5 3 s -0.66804 7 2 s -0.40752 7 3 s -1.18868
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9 3 s 0.63768
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1.4 1.00000 0.00000 1 1 py 0.52072 3 1 py 0.70475
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2.4 1.00000 0.00000 1 1 py 1.00642 3 1 py -0.61963
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CI Coefficients of symmetry 1
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=============================
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220 20 200 20 0.94412014 0.07223496
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220 22 200 00 -0.17676800 0.55795642
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220 ab 200 20 -0.00144664 0.37464878
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220 ba 200 20 0.00144664 -0.37464878
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220 02 200 20 -0.06918830 -0.28718050
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220 20 200 ba -0.00516284 -0.28058969
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220 20 200 ab 0.00516284 0.28058969
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220 20 200 02 -0.06017191 -0.22043387
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220 ab 200 ab 0.02460849 -0.13947876
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220 ba 200 ba 0.02460849 -0.13947876
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220 bb 200 aa 0.06803894 0.10964231
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220 aa 200 bb 0.06803894 0.10964231
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220 00 200 22 -0.06892255 0.10727319
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220 ba 200 ab -0.09264743 0.02983645
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220 ab 200 ba -0.09264743 0.02983645
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Energy: -155.10001341 -154.84314285
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -155.100013413787
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Nuclear energy 103.88781019
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Kinetic energy 155.11309298
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One electron energy -413.46012536
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Two electron energy 154.47230176
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Virial ratio 1.99991568
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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Results for state 2.1
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=====================
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!MCSCF STATE 2.1 Energy -154.843142852232
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Nuclear energy 103.88781019
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Kinetic energy 155.56304193
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One electron energy -413.08868236
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Two electron energy 154.35772932
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Virial ratio 1.99537230
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!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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State-averaged charge density matrix saved on record 2142.2 (density set 1)
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No non-zero expectation values
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.21214 1 1 s 0.96099 3 1 s 0.27946
|
|
2.1 2.00000 -11.20929 1 1 s -0.27889 3 1 s 0.96057
|
|
3.1 2.00000 -0.83466 3 2 s 0.64374 3 1 px 0.31705 7 1 s 0.48095 9 1 s 0.50389
|
|
9 3 s -0.27963
|
|
4.1 2.00000 -0.70445 1 2 s 0.46267 1 1 pz 0.48554 5 1 s 0.76820
|
|
5.1 2.00000 -0.57210 3 1 px 0.26143 3 1 pz 0.59062 7 1 s -0.59267 7 3 s 0.28486
|
|
9 1 s 0.62475 9 3 s -0.29202
|
|
6.1 1.98546 -0.84897 1 2 s -0.72277 1 4 s 0.36069 1 1 pz 0.50641 3 2 s -0.28644
|
|
3 1 px 0.39236
|
|
7.1 1.97810 -0.60229 1 1 px 0.86723 3 2 s 0.35842 3 1 px -0.44685
|
|
8.1 0.01386 1.02705 1 2 s 0.99196 1 4 s 0.94985 1 5 s 0.62400 1 1 px 1.25681
|
|
1 1 pz -0.50328 1 3 px 0.29250 1 3 pz -0.29982 3 2 s -0.94612
|
|
3 5 s -0.53526 3 1 px 1.00558 3 1 pz -0.43151 3 2 px 0.40623
|
|
3 3 px 0.47753 3 2 d1+ 0.25068 5 2 s 0.30018 7 3 s -0.38753
|
|
9 2 s -0.41847 9 3 s -0.36751
|
|
1.2 1.69839 -0.39148 1 1 py 0.69250 3 1 py 0.45064
|
|
2.2 0.63429 0.04452 1 1 py -0.52286 3 1 py 0.82377
|
|
1.3 2.00000 -11.21138 1 1 s 0.92345 3 1 s 0.38461
|
|
2.3 2.00000 -11.20919 1 1 s -0.38428 3 1 s 0.92375
|
|
3.3 2.00000 -0.82926 3 2 s 0.68270 3 1 px 0.31739 7 1 s 0.49230 9 1 s 0.52599
|
|
4.3 2.00000 -0.73746 1 2 s 0.45749 1 1 pz 0.49114 5 1 s 0.69783 5 3 s -0.30010
|
|
5.3 2.00000 -0.55064 3 1 pz 0.58267 5 1 s -0.32799 7 1 s -0.58833 7 3 s 0.25317
|
|
9 1 s 0.59620 9 3 s -0.29326
|
|
6.3 1.98575 -0.79831 1 2 s 0.53280 1 1 px 0.49054 1 1 pz -0.28017 1 3 px -0.34799
|
|
3 2 s 0.38724 3 1 px -0.55049
|
|
7.3 0.02279 0.75687 1 2 s 1.40589 1 4 s 0.74081 1 5 s -0.64484 1 1 px -0.69915
|
|
1 1 pz -0.95521 1 2 pz -0.25328 1 3 pz -0.72987 3 2 s -0.45274
|
|
3 4 s 0.39203 3 5 s 0.87501 3 1 px 0.52389 3 3 px 0.49498
|
|
5 2 s 0.52652 5 3 s 1.08595 5 3 pz -0.25097 9 2 s -0.30544
|
|
9 3 s -0.80895
|
|
8.3 0.01391 0.99470 1 2 s 0.39433 1 4 s -0.68383 1 5 s -0.36024 1 1 px 1.65977
|
|
1 2 px 0.59113 1 3 px 0.42311 1 3 pz 0.38229 1 2 d1+ -0.49388
|
|
1 3 d1+ -0.40149 3 2 s -0.81780 3 4 s -0.38061 3 5 s -0.27060
|
|
3 1 px 0.90699 3 1 pz -0.39044 3 2 px 0.38769 3 3 pz -0.41886
|
|
3 2 d0 0.31613 3 3 d0 0.28153 5 3 s -0.69450 7 2 s -0.40605
|
|
7 3 s -1.18413 9 3 s 0.65730
|
|
1.4 1.46031 -0.24532 1 1 py 0.47587 3 1 py 0.73136
|
|
2.4 0.20714 0.25841 1 1 py 1.02838 3 1 py -0.58798
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
220 20 200 20 0.93972747 0.00701201
|
|
220 22 200 00 -0.17677335 0.55798551
|
|
220 ab 200 20 0.04511056 0.39630052
|
|
220 ba 200 20 -0.04511056 -0.39630052
|
|
220 20 200 ba -0.04320504 -0.29834768
|
|
220 20 200 ab 0.04320504 0.29834768
|
|
220 02 200 20 -0.06646519 -0.24503450
|
|
220 20 200 02 -0.05758117 -0.19085817
|
|
220 bb 200 aa 0.06803766 0.10964328
|
|
220 aa 200 bb 0.06803766 0.10964328
|
|
220 00 200 22 -0.06892323 0.10728012
|
|
220 ab 200 ab 0.02728871 -0.10438066
|
|
220 ba 200 ba 0.02728871 -0.10438066
|
|
220 ba 200 ab -0.09532637 -0.00526262
|
|
220 ab 200 ba -0.09532637 -0.00526262
|
|
|
|
Energy: -155.10001341 -154.84314285
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 35.84 7.23 28.48 0.01
|
|
REAL TIME * 42.01 SEC
|
|
DISK USED * 5.94 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= 0.40
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 2 Roots: 1 2
|
|
Number of reference states: 2 Roots: 1 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 2286 conf 4936 CSFs
|
|
N elec internal: 201118 conf 788634 CSFs
|
|
N-1 el internal: 232630 conf 1593756 CSFs
|
|
N-2 el internal: 103503 conf 1077810 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 6 ( 3 0 3 0 )
|
|
Number of active orbitals: 10 ( 3 2 3 2 )
|
|
Number of external orbitals: 302 ( 100 51 100 51 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.82 sec, npass= 1 Memory used: 4.01 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -155.10001341
|
|
2 -154.84314285
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03
|
|
Number of N-2 electron functions: 512
|
|
Number of N-1 electron functions: 1593756
|
|
|
|
Number of internal configurations: 197716
|
|
Number of singly external configurations: 120835532
|
|
Number of doubly external configurations: 5995552
|
|
Total number of contracted configurations: 127028800
|
|
Total number of uncontracted configurations:13120673052
|
|
|
|
Weight factors for SA-density in H0: 0.500000 0.500000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.84D-07 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99210257
|
|
Zeroth-order valence energy: -14.07034083 -13.56046373
|
|
Zeroth-order total energy: -87.17463321 -86.66475611
|
|
First-order energy: -67.92538020 -68.17838674
|
|
|
|
Diagonal Coupling coefficients finished. Storage:84141397 words, CPU-Time: 12.29 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 6320443 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.40 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.03761365 -0.01504546 -155.11505887 -0.01504546 -0.48230156 0.38D-01 0.91D-01 108.98
|
|
1 2 2 1.05939707 -0.02375883 -154.86690168 -0.02375883 -0.49642519 0.59D-01 0.94D-01 108.98
|
|
2 1 1 1.13201351 -0.54225226 -155.64226567 -0.52720680 -0.00214668 0.39D-03 0.28D-03 486.14
|
|
2 2 2 1.15782141 -0.56619894 -155.40934179 -0.54244011 -0.00192591 0.69D-03 0.39D-03 486.14
|
|
3 1 1 1.13368432 -0.54531322 -155.64532664 -0.00306096 -0.00154323 0.12D-04 0.49D-05 863.04
|
|
3 2 2 1.16113204 -0.57044495 -155.41358780 -0.00424601 -0.00195914 0.39D-04 0.69D-05 863.04
|
|
4 1 1 1.13409420 -0.54553790 -155.64555131 -0.00022467 -0.00004667 0.38D-06 0.21D-06 1239.75
|
|
4 2 2 1.16179018 -0.57079138 -155.41393423 -0.00034643 -0.00004006 0.15D-05 0.42D-06 1239.75
|
|
5 1 1 1.13415993 -0.54556634 -155.64557975 -0.00002844 -0.00003840 0.17D-07 0.75D-08 1614.41
|
|
5 2 2 1.16194101 -0.57085507 -155.41399792 -0.00006369 -0.00005651 0.11D-06 0.15D-07 1614.41
|
|
6 1 1 1.13417177 -0.54557113 -155.64558455 -0.00000479 -0.00000201 0.80D-09 0.38D-09 1989.41
|
|
6 2 2 1.16196830 -0.57086610 -155.41400895 -0.00001103 -0.00000212 0.75D-08 0.11D-08 1989.41
|
|
7 1 1 1.13417427 -0.54557216 -155.64558558 -0.00000103 -0.00000130 0.43D-10 0.19D-10 2365.34
|
|
7 2 2 1.16197590 -0.57086919 -155.41401204 -0.00000309 -0.00000226 0.76D-09 0.60D-10 2365.34
|
|
8 1 1 1.13417472 -0.54557231 -155.64558573 -0.00000015 -0.00000010 0.25D-11 0.11D-11 2741.33
|
|
8 2 2 1.16197737 -0.57086973 -155.41401259 -0.00000055 -0.00000011 0.85D-10 0.57D-11 2741.33
|
|
9 1 1 1.13417483 -0.54557235 -155.64558577 -0.00000004 -0.00000005 0.16D-12 0.64D-13 3116.18
|
|
9 2 2 1.16197782 -0.57086991 -155.41401276 -0.00000017 -0.00000011 0.14D-10 0.40D-12 3116.18
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.13417483 -0.49190242 -155.59191583
|
|
9 2 2 1.16197782 -0.50607878 -155.34922163
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00545193 0.00246489
|
|
Space S -0.11462565 0.03945997
|
|
Space P -0.37182485 0.09224998
|
|
|
|
Energy contributions for state 2.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00525270 0.00268030
|
|
Space S -0.12619302 0.06431257
|
|
Space P -0.37463307 0.09498495
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.3%
|
|
S 7.3% 7.0%
|
|
P 0.1% 81.6% 0.2%
|
|
|
|
Initialization: 0.6%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 3116.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00246489 gnorms= 0.03945997 gnormp= 0.09224998 gnorm= 1.13417483
|
|
ecorri= -0.00545193 ecorrs= -0.11462565 ecorrp= -0.37182485 ecorr= -0.54557235
|
|
|
|
gnormi= 1.00268030 gnorms= 0.06431257 gnormp= 0.09498495 gnorm= 1.16197782
|
|
ecorri= -0.00525270 ecorrs= -0.12619302 ecorrp= -0.37463307 ecorr= -0.57086991
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9397275 0.0070123
|
|
222220/\22220020 0.0637960 0.5604565
|
|
2222202222220000 -0.1767733 0.5579860
|
|
22222020222200/\ 0.0611011 0.4219252
|
|
2222200222220020 -0.0664652 -0.2450333
|
|
2222202022220002 -0.0575812 -0.1908567
|
|
222220//222200\\ 0.1178446 0.1899055
|
|
222220/\222200/\ 0.1226150 -0.0991174
|
|
2222200022220022 -0.0689232 0.1072792
|
|
222220/\22220002 -0.0057478 -0.0659192
|
|
22222002222200/\ -0.0063084 -0.0531739
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
22222020222200\0 3.4 0.0031473 -0.0987210
|
|
22222020222200\0 4.4 0.0055494 0.0501763
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00246489 -0.00545192 0.12291840
|
|
Singles 0.03945997 -0.11462563 -0.25426417
|
|
Pairs 0.09224998 -0.00165277 -0.41422659
|
|
Total 1.13417483 -0.12173032 -0.54557235
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -155.10001341
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.40950182
|
|
One electron energy -413.15302639
|
|
Two electron energy 153.61963043
|
|
Virial quotient -1.00151911
|
|
Correlation energy -0.54557235
|
|
!RSPT2 STATE 1.1 Energy -155.645585766263
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00268030 -0.00525269 0.55901952
|
|
Singles 0.06431257 -0.12619300 -0.28469793
|
|
Pairs 0.09498495 -0.37463305 -0.84519150
|
|
Total 1.16197782 -0.50607874 -0.57086991
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -154.84314285
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.79465606
|
|
One electron energy -412.68994128
|
|
Two electron energy 153.38811833
|
|
Virial quotient -0.99755676
|
|
Correlation energy -0.57086991
|
|
!RSPT2 STATE 2.1 Energy -155.414012759192
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT overlap <2.1||1.1> 0.000578846126
|
|
|
|
!RSPT expec <1.1|H|1.1> -155.605185488915
|
|
!RSPT trans <2.1|H|1.1> -0.091517902968
|
|
!RSPT expec <2.1|H|2.1> -155.346548473378
|
|
|
|
Correlation energy -0.57295346
|
|
!RSPT3 STATE 1.1 Energy -155.672966875299
|
|
|
|
Correlation energy -0.58494618
|
|
!RSPT3 STATE 2.1 Energy -155.428089030880
|
|
|
|
|
|
Norm of relaxed reference (orig): 1.00000000 1.00000000
|
|
Norm of relaxed reference (rot): 0.88169160 0.86060885
|
|
|
|
Mixing coefficients for state 1.1: 0.93896879 0.00540556
|
|
Mixing coefficients for state 2.1: -0.00601493 0.92767056
|
|
|
|
!RSPT2 (rotated) STATE 1.1 Energy -155.591931075652
|
|
!RSPT3 (rotated) STATE 1.1 Energy -155.672982308640
|
|
Reference energy (rotated): -155.10000490
|
|
!RSPT2 (rotated) STATE 2.1 Energy -155.349205538850
|
|
!RSPT3 (rotated) STATE 2.1 Energy -155.428070022935
|
|
Reference energy (rotated): -154.84315365
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 11709.33 11673.49 7.23 28.48 0.01
|
|
REAL TIME * 11812.45 SEC
|
|
DISK USED * 10.59 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -155.428070022935
|
|
|
|
RS3 MULTI
|
|
-155.42807002 -154.84314285
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|