1760 lines
72 KiB
Plaintext
1760 lines
72 KiB
Plaintext
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Working directory : /state/partition1/1197327/molpro.Bdgtk0zxTw/
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Global scratch directory : /state/partition1/1197327/molpro.Bdgtk0zxTw/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1197327/molpro.Bdgtk0zxTw/
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id : irsamc
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Nodes nprocs
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compute-15-2.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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***,C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta(u) states
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memory,2000,m
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file,2,c2n2_cas8_avtz_delta.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 1.30401924
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C 0.00000000 0.00000000 -1.30401924
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N 0.00000000 0.00000000 3.49784121
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N 0.00000000 0.00000000 -3.49784121}
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BASIS=AVTZ
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INT
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{MULTI
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occ,5,2,2,0,4,2,2,0
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closed,5,0,0,0,4,0,0,0
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pspace,1.0
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wf,26,1,0
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wf,26,5,0
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wf,26,8,0
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state,2
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weight,0,1
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expec2,lzz
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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,26,1,0}
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{RS3,shift=0.3
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wf,26,5,0}
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{RS3,shift=0.3
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wf,26,8,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,5,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,8,0
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.16 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 * C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta(u) stat
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64 bit serial version DATE: 01-Feb-22 TIME: 22:40:26
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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 c2n2_cas8_avtz_delta.wfu assigned. Implementation=df Size= 21.63 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 = 26.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(2:3) = 0.00000000 0.00000000
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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 = 1.60000000
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_EHOMO = -0.49247360
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_LUMO = 2.20000000
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_ELUMO = 0.06202274
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_ENERGY(1:3) = -184.80677590 -184.53246097 -184.53246097
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 76.59035944
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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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_VERSION = 0.20190010D+07
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_DATE = 30-Jul-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/CYANOGEN/molpro.xml
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_PGROUP = D2h
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_TIME = 12:25:10
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000
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_LZLZ(1:3) = -0.00000000 4.00000000 4.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 11 21.63 500 610 700 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 * 0.43 SEC
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DISK USED * 33.11 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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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 D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 1.304019240
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2 C 6.00 0.000000000 0.000000000 -1.304019240
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3 N 7.00 0.000000000 0.000000000 3.497841210
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4 N 7.00 0.000000000 0.000000000 -3.497841210
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Bond lengths in Bohr (Angstrom)
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1-2 2.608038480 1-3 2.193821970 2-4 2.193821970
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( 1.380114529) ( 1.160920591) ( 1.160920591)
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Bond angles
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1-2-4 179.99999829 2-1-3 179.99999829
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NUCLEAR CHARGE: 26
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NUMBER OF PRIMITIVE AOS: 268
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NUMBER OF SYMMETRY AOS: 232
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NUMBER OF CONTRACTIONS: 184 ( 38Ag + 22B3u + 22B2u + 10B1g + 38B1u + 22B2g + 22B3g + 10Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0B3u + 0B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 16 ( 4Ag + 2B3u + 2B2u + 0B1g + 4B1u + 2B2g + 2B3g + 0Au )
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NUCLEAR REPULSION ENERGY 76.59035944
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EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
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Eigenvalues of metric
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1 0.196E-03 0.104E-02 0.134E-02 0.158E-02 0.228E-02 0.304E-02 0.124E-01 0.189E-01
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2 0.164E-02 0.123E-01 0.138E-01 0.363E-01 0.609E-01 0.758E-01 0.111E+00 0.237E+00
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3 0.164E-02 0.123E-01 0.138E-01 0.363E-01 0.609E-01 0.758E-01 0.111E+00 0.237E+00
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4 0.385E-01 0.160E+00 0.381E+00 0.467E+00 0.552E+00 0.786E+00 0.122E+01 0.180E+01
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5 0.666E-05 0.306E-04 0.201E-03 0.479E-03 0.840E-03 0.203E-02 0.395E-02 0.136E-01
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6 0.615E-03 0.133E-02 0.298E-02 0.806E-02 0.177E-01 0.450E-01 0.871E-01 0.105E+00
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7 0.615E-03 0.133E-02 0.298E-02 0.806E-02 0.177E-01 0.450E-01 0.871E-01 0.105E+00
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8 0.154E-01 0.367E-01 0.105E+00 0.259E+00 0.441E+00 0.530E+00 0.879E+00 0.108E+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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136.315 MB (compressed) written to integral file ( 60.8%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 18846102. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15999678 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 28069120. AND WROTE 15497142. INTEGRALS IN 46 RECORDS. CPU TIME: 0.56 SEC, REAL TIME: 0.68 SEC
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SORT2 READ 15497142. AND WROTE 18846102. INTEGRALS IN 520 RECORDS. CPU TIME: 0.54 SEC, REAL TIME: 0.62 SEC
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FILE SIZES: FILE 1: 167.1 MBYTE, FILE 4: 193.0 MBYTE, TOTAL: 360.1 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 19 120.80 500 700 610 900 950 970 1002 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 11 21.63 500 610 700 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 * 3.47 3.34 0.01
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REAL TIME * 4.31 SEC
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DISK USED * 365.14 MB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 9 ( 5 0 0 0 4 0 0 0 )
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Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
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Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 468 (1252 determinants, 4900 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=5
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Number of states: 1
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Number of CSFs: 432 (1216 determinants, 4900 intermediate states)
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State symmetry 3
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=8
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Number of states: 2
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Number of CSFs: 432 (1216 determinants, 4900 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
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EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 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: 0.33333
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Weight factors for state symmetry 2: 0.33333
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Weight factors for state symmetry 3: 0.00000 0.33333
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Number of orbital rotations: 461 ( 0 closed/active, 301 closed/virtual, 0 active/active, 160 active/virtual )
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Total number of variables: 5361
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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 8 66 0 -184.62389928 -184.62389928 -0.00000000 0.00005192 0.00000001 0.00000004 0.40E-08 0.33
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CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.25E-07)
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Final energy: -184.62389928
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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 3 1 s 0.99879
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2.1 2.00000 0.00000 1 1 s 1.00043
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3.1 2.00000 0.00000 1 2 s 0.67245 1 1 pz 0.25601 3 2 s 0.69012 3 1 pz -0.28819
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4.1 2.00000 0.00000 1 2 s -0.62731 1 1 pz 0.71994 3 2 s 0.39231
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5.1 2.00000 0.00000 1 1 pz -0.49175 3 2 s 0.49095 3 1 pz 0.77262
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1.2 1.00000 0.00000 1 1 px 0.69928 3 1 px 0.55036
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2.2 1.00000 0.00000 1 1 px -0.59472 3 1 px 0.83431
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1.3 1.00000 0.00000 1 1 py 0.69928 3 1 py 0.55036
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2.3 1.00000 0.00000 1 1 py -0.59472 3 1 py 0.83431
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1.5 2.00000 0.00000 3 1 s 0.99955
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2.5 2.00000 0.00000 1 1 s 0.99907
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3.5 2.00000 0.00000 1 2 s 0.52954 1 1 pz 0.41490 1 3 pz -0.31285 3 2 s 0.76688
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3 1 pz -0.30364
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4.5 2.00000 0.00000 1 2 s -0.43102 1 1 pz -0.27962 3 2 s 0.54874 3 1 pz 0.73580
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1.6 1.00000 0.00000 1 1 px 0.54487 3 1 px 0.74736
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2.6 1.00000 0.00000 1 1 px 1.14971 3 1 px -0.90746
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1.7 1.00000 0.00000 1 1 py 0.54487 3 1 py 0.74736
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2.7 1.00000 0.00000 1 1 py 1.14971 3 1 py -0.90746
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CI Coefficients of symmetry 1
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=============================
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20 20 20 20 0.92963110
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22 20 00 20 -0.11452846
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20 22 20 00 -0.11452846
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2a 2b b0 a0 -0.07502949
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2b 2a a0 b0 -0.07502949
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20 02 20 20 -0.07056088
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02 20 20 20 -0.07056088
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ab 20 ba 20 -0.06755600
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20 ab 20 ba -0.06755600
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20 ba 20 ab -0.06755600
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ba 20 ab 20 -0.06755600
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20 aa 20 bb 0.05111547
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20 bb 20 aa 0.05111547
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aa 20 bb 20 0.05111547
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bb 20 aa 20 0.05111547
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Energy: -184.80677590
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CI Coefficients of symmetry 5
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=============================
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2b 20 a0 20 -0.46816058
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2a 20 b0 20 0.46816058
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20 2a 20 b0 -0.46816058
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20 2b 20 a0 0.46816058
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20 b0 20 2a -0.07693224
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20 a0 20 2b 0.07693224
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b0 20 2a 20 0.07693224
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a0 20 2b 20 -0.07693224
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20 b2 20 a0 -0.06782196
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20 a2 20 b0 0.06782196
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b2 20 a0 20 0.06782196
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a2 20 b0 20 -0.06782196
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Energy: -184.53246097
|
|
|
|
|
|
CI Coefficients of symmetry 8
|
|
=============================
|
|
|
|
20 2b a0 20 0.46548349 -0.46816058
|
|
20 2a b0 20 -0.46548349 0.46816058
|
|
2a 20 20 b0 0.46548349 0.46816058
|
|
2b 20 20 a0 -0.46548349 -0.46816058
|
|
20 b0 2a 20 0.08737287 0.07693224
|
|
20 a0 2b 20 -0.08737287 -0.07693224
|
|
b0 20 20 2a -0.08737287 0.07693224
|
|
a0 20 20 2b 0.08737287 -0.07693224
|
|
aa 2b b0 20 0.04743278 -0.05803184
|
|
bb 2a a0 20 0.04743278 -0.05803184
|
|
2b aa 20 b0 -0.04743278 -0.05803184
|
|
2a bb 20 a0 -0.04743278 -0.05803184
|
|
22 b0 a0 20 0.05395438 0.05080088
|
|
22 a0 b0 20 -0.05395438 -0.05080088
|
|
b0 22 20 a0 -0.05395438 0.05080088
|
|
a0 22 20 b0 0.05395438 -0.05080088
|
|
|
|
Energy: -184.55049816 -184.53246097
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -184.806775900482
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 184.51278454
|
|
One electron energy -400.62098386
|
|
Two electron energy 139.22384852
|
|
Virial ratio 2.00159334
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.5
|
|
=====================
|
|
!MCSCF STATE 1.5 Energy -184.532460968257
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 184.84369789
|
|
One electron energy -400.38951863
|
|
Two electron energy 139.26669823
|
|
Virial ratio 1.99831622
|
|
|
|
!MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.8
|
|
=====================
|
|
!MCSCF STATE 1.8 Energy -184.550498164040
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 184.85246891
|
|
One electron energy -400.39597830
|
|
Two electron energy 139.25512070
|
|
Virial ratio 1.99836642
|
|
|
|
!MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.8
|
|
=====================
|
|
!MCSCF STATE 2.8 Energy -184.532460968258
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 184.84369789
|
|
One electron energy -400.38951863
|
|
Two electron energy 139.26669823
|
|
Virial ratio 1.99831622
|
|
|
|
!MCSCF STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2142.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
Expectation values for two-electron operators:
|
|
|
|
!MCSCF expec <1.1|LZLZ|1.1> -0.000000000000
|
|
!MCSCF expec <1.5|LZLZ|1.5> 4.000000000000
|
|
!MCSCF expec <1.8|LZLZ|1.8> -0.000000000000
|
|
!MCSCF expec <2.8|LZLZ|2.8> 4.000000000000
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.62945 3 1 s 0.99879
|
|
2.1 2.00000 -11.34054 1 1 s 1.00043
|
|
3.1 2.00000 -1.29450 1 2 s 0.67245 1 1 pz 0.25601 3 2 s 0.69012 3 1 pz -0.28819
|
|
4.1 2.00000 -0.95990 1 2 s -0.62731 1 1 pz 0.71994 3 2 s 0.39231
|
|
5.1 2.00000 -0.61503 1 1 pz -0.49175 3 2 s 0.49095 3 1 pz 0.77262
|
|
1.2 1.93547 -0.57273 1 1 px 0.69880 3 1 px 0.55103
|
|
2.2 0.38904 0.02123 1 1 px -0.59529 3 1 px 0.83386
|
|
1.3 1.93547 -0.57273 1 1 py 0.69880 3 1 py 0.55103
|
|
2.3 0.38904 0.02123 1 1 py -0.59529 3 1 py 0.83386
|
|
1.5 2.00000 -15.62945 3 1 s 0.99955
|
|
2.5 2.00000 -11.33932 1 1 s 0.99907
|
|
3.5 2.00000 -1.27044 1 2 s 0.52954 1 1 pz 0.41490 1 3 pz -0.31285 3 2 s 0.76688
|
|
3 1 pz -0.30364
|
|
4.5 2.00000 -0.63200 1 2 s -0.43102 1 1 pz -0.27962 3 2 s 0.54874 3 1 pz 0.73580
|
|
1.6 1.62933 -0.43999 1 1 px 0.55235 3 1 px 0.74142
|
|
2.6 0.04616 0.38797 1 1 px 1.14614 3 1 px -0.91231
|
|
1.7 1.62933 -0.43999 1 1 py 0.55235 3 1 py 0.74142
|
|
2.7 0.04616 0.38797 1 1 py 1.14614 3 1 py -0.91231
|
|
|
|
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
|
|
=============================
|
|
|
|
20 20 20 20 0.93017274
|
|
22 20 00 20 -0.11457061
|
|
20 22 20 00 -0.11457061
|
|
2a 2b b0 a0 -0.07507710
|
|
2b 2a a0 b0 -0.07507710
|
|
20 02 20 20 -0.07062713
|
|
02 20 20 20 -0.07062713
|
|
20 ab 20 ba -0.06752765
|
|
ab 20 ba 20 -0.06752765
|
|
20 ba 20 ab -0.06752765
|
|
ba 20 ab 20 -0.06752765
|
|
20 aa 20 bb 0.05113776
|
|
20 bb 20 aa 0.05113776
|
|
aa 20 bb 20 0.05113776
|
|
bb 20 aa 20 0.05113776
|
|
|
|
Energy: -184.80677590
|
|
|
|
|
|
CI Coefficients of symmetry 5
|
|
=============================
|
|
|
|
2b 20 a0 20 -0.46797587
|
|
2a 20 b0 20 0.46797587
|
|
20 2a 20 b0 -0.46797587
|
|
20 2b 20 a0 0.46797587
|
|
20 b0 20 2a -0.07715931
|
|
20 a0 20 2b 0.07715931
|
|
b0 20 2a 20 0.07715931
|
|
a0 20 2b 20 -0.07715931
|
|
20 b2 20 a0 -0.06754232
|
|
20 a2 20 b0 0.06754232
|
|
b2 20 a0 20 0.06754232
|
|
a2 20 b0 20 -0.06754232
|
|
|
|
Energy: -184.53246097
|
|
|
|
|
|
CI Coefficients of symmetry 8
|
|
=============================
|
|
|
|
20 2b a0 20 0.46524497 -0.46797587
|
|
2a 20 20 b0 0.46524497 0.46797587
|
|
2b 20 20 a0 -0.46524497 -0.46797587
|
|
20 2a b0 20 -0.46524497 0.46797587
|
|
b0 20 20 2a -0.08760266 0.07715931
|
|
a0 20 20 2b 0.08760266 -0.07715931
|
|
20 b0 2a 20 0.08760266 0.07715931
|
|
20 a0 2b 20 -0.08760266 -0.07715931
|
|
aa 2b b0 20 0.04733349 -0.05788014
|
|
bb 2a a0 20 0.04733349 -0.05788014
|
|
2b aa 20 b0 -0.04733349 -0.05788014
|
|
2a bb 20 a0 -0.04733349 -0.05788014
|
|
b0 22 20 a0 -0.05381924 0.05067996
|
|
22 b0 a0 20 0.05381924 0.05067996
|
|
22 a0 b0 20 -0.05381924 -0.05067996
|
|
a0 22 20 b0 0.05381924 -0.05067996
|
|
|
|
Energy: -184.55049816 -184.53246097
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 11 21.63 500 610 700 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 * 4.05 0.58 3.34 0.01
|
|
REAL TIME * 4.95 SEC
|
|
DISK USED * 365.14 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 291 conf 468 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21311 conf 93252 CSFs
|
|
N-2 el internal: 10069 conf 65908 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.11 sec, npass= 1 Memory used: 0.50 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.80677590
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 1902220
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2213562
|
|
Total number of uncontracted configurations: 125836024
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D-01 FXMAX= 0.82D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50258132
|
|
Zeroth-order valence energy: -13.56658578
|
|
Zeroth-order total energy: -131.47880766
|
|
First-order energy: -53.32796824
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 697091 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 1.05063204 -0.01518961 -184.82196551 -0.01518961 -0.46931090 0.51D-01 0.68D-01 0.92
|
|
2 1 1 1.12160877 -0.51059936 -185.31737526 -0.49540974 0.00102454 0.77D-04 0.11D-03 1.67
|
|
3 1 1 1.12126354 -0.51111827 -185.31789417 -0.00051892 -0.00043654 0.88D-06 0.25D-06 2.41
|
|
4 1 1 1.12132080 -0.51113847 -185.31791437 -0.00002020 0.00000492 0.32D-08 0.40D-08 3.16
|
|
5 1 1 1.12132116 -0.51113861 -185.31791452 -0.00000014 -0.00000214 0.50D-10 0.19D-10 3.91
|
|
6 1 1 1.12132150 -0.51113870 -185.31791460 -0.00000009 0.00000003 0.33D-12 0.28D-12 4.66
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.12132150 -0.47474225 -185.28151815
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00806657 0.00381429
|
|
Space S -0.14802905 0.05003323
|
|
Space P -0.31864663 0.06747398
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.2%
|
|
S 25.5% 20.0%
|
|
P 0.6% 31.3% 1.1%
|
|
|
|
Initialization: 7.3%
|
|
Other: 4.9%
|
|
|
|
Total CPU: 4.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00381429 gnorms= 0.05003323 gnormp= 0.06747398 gnorm= 1.12132150
|
|
ecorri= -0.00806657 ecorrs= -0.14802905 ecorrp= -0.31864663 ecorr= -0.51113870
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9301728
|
|
2222220220020 -0.1145700
|
|
2222022222000 -0.1145700
|
|
2222/2\22/0\0 0.1002772
|
|
222//2022\\20 0.0885737
|
|
22220//2220\\ 0.0885737
|
|
2222/2/22\0\0 0.0863894
|
|
222/\2022/\20 0.0839171
|
|
22220/\2220/\ 0.0839170
|
|
222/\/\222020 -0.0773481
|
|
22220/\22/\20 0.0748380
|
|
222/\202220/\ 0.0748380
|
|
2222002222020 -0.0706277
|
|
2220220222020 -0.0706277
|
|
222202022/\/\ -0.0540968
|
|
2222//022\02\ -0.0531801
|
|
222/02/222\\0 -0.0531801
|
|
|
|
|
|
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 0.00381429 -0.00806657 0.49376868
|
|
Singles 0.05003323 -0.14802904 -0.31875560
|
|
Pairs 0.06747398 -0.31864662 -0.68615178
|
|
Total 1.12132150 -0.47474223 -0.51113870
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.80677590
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 184.93772875
|
|
One electron energy -400.43468391
|
|
Two electron energy 138.52640987
|
|
Virial quotient -1.00205575
|
|
Correlation energy -0.51113870
|
|
!RSPT2 STATE 1.1 Energy -185.317914603250
|
|
|
|
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
|
|
|
|
!RSPT expec <1.1|H|1.1> -185.279343427671
|
|
|
|
Correlation energy -0.52990012
|
|
!RSPT3 STATE 1.1 Energy -185.336676023465
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 11 21.63 500 610 700 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 * 35.66 31.61 0.58 3.34 0.01
|
|
REAL TIME * 36.99 SEC
|
|
DISK USED * 365.14 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 5 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 272 conf 432 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 20941 conf 93202 CSFs
|
|
N-2 el internal: 9664 conf 65408 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: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.53246097
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93202
|
|
|
|
Number of internal configurations: 8592
|
|
Number of singly external configurations: 1901104
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2212290
|
|
Total number of uncontracted configurations: 124797904
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.73D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50258132
|
|
Zeroth-order valence energy: -12.96409639
|
|
Zeroth-order total energy: -130.87631827
|
|
First-order energy: -53.65614269
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3857314 words, CPU-Time: 0.12 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 695306 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 1.06527217 -0.01958165 -184.55204262 -0.01958165 -0.50104932 0.65D-01 0.73D-01 0.76
|
|
2 1 1 1.14217538 -0.55146089 -185.08392186 -0.53187924 0.00118059 0.12D-03 0.15D-03 1.51
|
|
3 1 1 1.14192944 -0.55213974 -185.08460071 -0.00067885 -0.00050374 0.17D-05 0.40D-06 2.25
|
|
4 1 1 1.14200785 -0.55216756 -185.08462853 -0.00002783 0.00000863 0.67D-08 0.12D-07 2.99
|
|
5 1 1 1.14200782 -0.55216760 -185.08462857 -0.00000004 -0.00000323 0.27D-09 0.49D-10 3.73
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.14200782 -0.50956526 -185.04202622
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01123124 0.00593605
|
|
Space S -0.16712361 0.06431770
|
|
Space P -0.33121041 0.07175407
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.7%
|
|
S 26.0% 21.2%
|
|
P 0.5% 29.8% 0.3%
|
|
|
|
Initialization: 5.6%
|
|
Other: 5.9%
|
|
|
|
Total CPU: 3.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00593605 gnorms= 0.06431770 gnormp= 0.07175407 gnorm= 1.14200782
|
|
ecorri= -0.01123124 ecorrs= -0.16712361 ecorrp= -0.33121041 ecorr= -0.55216760
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/2022\020 -0.6618178
|
|
222202/2220\0 0.6618178
|
|
222/020222\20 0.1091198
|
|
22220/022202\ -0.1091197
|
|
222/22022\020 0.0955193
|
|
22220/22220\0 -0.0955190
|
|
222/\2/2220\0 -0.0773312
|
|
2222//\22\020 0.0710454
|
|
222/\/22220\0 0.0651681
|
|
2222/0222\020 0.0596927
|
|
222022/2220\0 -0.0596924
|
|
2222/2022\0/\ 0.0563070
|
|
222/\2/22/\\0 0.0537081
|
|
2222//\22\0/\ -0.0535733
|
|
222202/22/\\0 -0.0525749
|
|
|
|
|
|
RESULTS FOR STATE 1.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00593605 -0.01123121 0.52782726
|
|
Singles 0.06431770 -0.16712365 -0.36219209
|
|
Pairs 0.07175407 -0.33121048 -0.71780277
|
|
Total 1.14200782 -0.50956534 -0.55216760
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.53246097
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 185.13140289
|
|
One electron energy -400.01201394
|
|
Two electron energy 138.33702594
|
|
Virial quotient -0.99974735
|
|
Correlation energy -0.55216760
|
|
!RSPT2 STATE 1.5 Energy -185.084628570386
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.5|H|1.5> -185.021792306818
|
|
|
|
Correlation energy -0.55882052
|
|
!RSPT3 STATE 1.5 Energy -185.091281491108
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 11 21.63 500 610 700 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 * 65.75 30.08 31.61 0.58 3.34 0.01
|
|
REAL TIME * 67.46 SEC
|
|
DISK USED * 365.14 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 8 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 272 conf 432 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 20941 conf 93202 CSFs
|
|
N-2 el internal: 9664 conf 65408 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: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -184.53246097
|
|
1 -184.55049816
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93202
|
|
|
|
Number of internal configurations: 8592
|
|
Number of singly external configurations: 1898980
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2210166
|
|
Total number of uncontracted configurations: 124795780
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.73D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50258132
|
|
Zeroth-order valence energy: -12.96409599
|
|
Zeroth-order total energy: -130.87631787
|
|
First-order energy: -53.65614310
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.12 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 695306 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 2 1.06527216 -0.01958165 -184.55204262 -0.01958165 -0.50104928 0.65D-01 0.73D-01 1.36
|
|
2 1 2 1.14217537 -0.55146086 -185.08392182 -0.53187921 0.00118059 0.12D-03 0.15D-03 2.12
|
|
3 1 2 1.14192940 -0.55213967 -185.08460064 -0.00067881 -0.00050374 0.17D-05 0.40D-06 2.86
|
|
4 1 2 1.14200781 -0.55216749 -185.08462846 -0.00002783 0.00000863 0.67D-08 0.12D-07 3.61
|
|
5 1 2 1.14200778 -0.55216753 -185.08462850 -0.00000004 -0.00000323 0.27D-09 0.49D-10 4.35
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 2 1.14200778 -0.50956520 -185.04202617
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01123122 0.00593602
|
|
Space S -0.16712357 0.06431768
|
|
Space P -0.33121041 0.07175408
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 23.2%
|
|
S 22.5% 17.9%
|
|
P 0.5% 26.2% 0.5%
|
|
|
|
Initialization: 4.8%
|
|
Other: 4.4%
|
|
|
|
Total CPU: 4.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00593602 gnorms= 0.06431768 gnormp= 0.07175408 gnorm= 1.14200778
|
|
ecorri= -0.01123122 ecorrs= -0.16712357 ecorrp= -0.33121041 ecorr= -0.55216753
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202/22\020 0.6618179
|
|
2222/202220\0 0.6618178
|
|
222/02022202\ -0.1091204
|
|
22220/0222\20 -0.1091198
|
|
222//2\22\020 -0.1002486
|
|
2222/\/2220\0 0.0941928
|
|
222/0222220\0 -0.0716742
|
|
22222/022\020 -0.0716730
|
|
2222/022220\0 -0.0683144
|
|
222022/22\020 -0.0683138
|
|
222/\/222\020 0.0590720
|
|
2222/2022\/\0 0.0557794
|
|
222202/22/0\\ -0.0516595
|
|
222/\2/22\0/\ 0.0505260
|
|
2222/\/22200\ -0.0501291
|
|
|
|
|
|
RESULTS FOR STATE 2.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00593602 -0.01123119 0.52782723
|
|
Singles 0.06431768 -0.16712360 -0.36219199
|
|
Pairs 0.07175408 -0.33121048 -0.71780277
|
|
Total 1.14200778 -0.50956528 -0.55216753
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.53246097
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 185.13140640
|
|
One electron energy -400.01201786
|
|
Two electron energy 138.33702992
|
|
Virial quotient -0.99974733
|
|
Correlation energy -0.55216753
|
|
!RSPT2 STATE 2.8 Energy -185.084628501632
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.8|H|2.8> -185.021794688417
|
|
|
|
Correlation energy -0.55882322
|
|
!RSPT3 STATE 2.8 Energy -185.091284190365
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 11 21.63 500 610 700 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 * 96.40 30.66 30.08 31.61 0.58 3.34 0.01
|
|
REAL TIME * 98.49 SEC
|
|
DISK USED * 365.14 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 291 conf 468 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21311 conf 93252 CSFs
|
|
N-2 el internal: 10069 conf 65908 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
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 -184.80677590
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 1902220
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2213562
|
|
Total number of uncontracted configurations: 125836024
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D-01 FXMAX= 0.82D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50258132
|
|
Zeroth-order valence energy: -9.20400884
|
|
Zeroth-order total energy: -127.11623072
|
|
First-order energy: -57.69054518
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.12 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 697091 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 1.04830354 -0.01449106 -184.82126696 -0.01449106 -0.46565905 0.48D-01 0.67D-01 0.79
|
|
2 1 1 1.11833723 -0.50581324 -185.31258914 -0.49132218 0.00100892 0.68D-04 0.11D-03 1.54
|
|
3 1 1 1.11798296 -0.50630130 -185.31307720 -0.00048805 -0.00041875 0.78D-06 0.22D-06 2.30
|
|
4 1 1 1.11803640 -0.50632014 -185.31309604 -0.00001884 0.00000466 0.26D-08 0.35D-08 3.04
|
|
5 1 1 1.11803667 -0.50632025 -185.31309615 -0.00000011 -0.00000200 0.41D-10 0.16D-10 3.79
|
|
6 1 1 1.11803697 -0.50632033 -185.31309623 -0.00000008 0.00000002 0.25D-12 0.23D-12 4.53
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.11803697 -0.47090923 -185.27768514
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00783763 0.00356250
|
|
Space S -0.14556984 0.04771885
|
|
Space P -0.31750177 0.06675562
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.5%
|
|
S 26.7% 21.0%
|
|
P 0.4% 32.7% 0.2%
|
|
|
|
Initialization: 4.6%
|
|
Other: 4.9%
|
|
|
|
Total CPU: 4.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00356250 gnorms= 0.04771885 gnormp= 0.06675562 gnorm= 1.11803697
|
|
ecorri= -0.00783763 ecorrs= -0.14556984 ecorrp= -0.31750177 ecorr= -0.50632033
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9301728
|
|
2222220220020 -0.1145700
|
|
2222022222000 -0.1145700
|
|
2222/2\22/0\0 0.1002772
|
|
222//2022\\20 0.0885737
|
|
22220//2220\\ 0.0885737
|
|
2222/2/22\0\0 0.0863894
|
|
222/\2022/\20 0.0839171
|
|
22220/\2220/\ 0.0839170
|
|
222/\/\222020 -0.0773481
|
|
22220/\22/\20 0.0748380
|
|
222/\202220/\ 0.0748380
|
|
2222002222020 -0.0706277
|
|
2220220222020 -0.0706277
|
|
222202022/\/\ -0.0540968
|
|
2222//022\02\ -0.0531801
|
|
222/02/222\\0 -0.0531801
|
|
|
|
|
|
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 0.00356250 -0.00783763 0.48946631
|
|
Singles 0.04771885 -0.14556983 -0.31303258
|
|
Pairs 0.06675562 -0.31750176 -0.68275406
|
|
Total 1.11803697 -0.47090921 -0.50632033
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.80677590
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 184.92124054
|
|
One electron energy -400.42031500
|
|
Two electron energy 138.51685933
|
|
Virial quotient -1.00211904
|
|
Correlation energy -0.50632033
|
|
!RSPT2 STATE 1.1 Energy -185.313096226535
|
|
|
|
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
|
|
|
|
!RSPT expec <1.1|H|1.1> -185.280865662877
|
|
|
|
Correlation energy -0.53004988
|
|
!RSPT3 STATE 1.1 Energy -185.336825779302
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 11 21.63 500 610 700 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 * 127.76 31.36 30.66 30.08 31.61 0.58 3.34 0.01
|
|
REAL TIME * 130.24 SEC
|
|
DISK USED * 365.14 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 5 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 272 conf 432 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 20941 conf 93202 CSFs
|
|
N-2 el internal: 9664 conf 65408 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: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.53246097
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93202
|
|
|
|
Number of internal configurations: 8592
|
|
Number of singly external configurations: 1901104
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2212290
|
|
Total number of uncontracted configurations: 124797904
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.73D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50258132
|
|
Zeroth-order valence energy: -8.90641908
|
|
Zeroth-order total energy: -126.81864096
|
|
First-order energy: -57.71382000
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3857314 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 695306 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 1.05574283 -0.01672285 -184.54918382 -0.01672285 -0.48796521 0.56D-01 0.70D-01 0.75
|
|
2 1 1 1.12941144 -0.53398529 -185.06644626 -0.51726244 0.00108027 0.86D-04 0.12D-03 1.50
|
|
3 1 1 1.12914402 -0.53455001 -185.06701098 -0.00056472 -0.00043277 0.10D-05 0.27D-06 2.24
|
|
4 1 1 1.12920836 -0.53457251 -185.06703348 -0.00002250 0.00000628 0.33D-08 0.57D-08 2.98
|
|
5 1 1 1.12920832 -0.53457253 -185.06703350 -0.00000002 -0.00000236 0.82D-10 0.21D-10 3.72
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.12920832 -0.49581004 -185.02827101
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01031490 0.00485011
|
|
Space S -0.15830950 0.05501116
|
|
Space P -0.32718564 0.06934705
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.5%
|
|
S 26.1% 20.4%
|
|
P 0.5% 31.2% 0.5%
|
|
|
|
Initialization: 5.6%
|
|
Other: 5.1%
|
|
|
|
Total CPU: 3.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00485011 gnorms= 0.05501116 gnormp= 0.06934705 gnorm= 1.12920832
|
|
ecorri= -0.01031490 ecorrs= -0.15830950 ecorrp= -0.32718564 ecorr= -0.53457253
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/2022\020 -0.6618178
|
|
222202/2220\0 0.6618178
|
|
222/020222\20 0.1091198
|
|
22220/022202\ -0.1091197
|
|
222/22022\020 0.0955193
|
|
22220/22220\0 -0.0955190
|
|
222/\2/2220\0 -0.0773312
|
|
2222//\22\020 0.0710454
|
|
222/\/22220\0 0.0651681
|
|
2222/0222\020 0.0596927
|
|
222022/2220\0 -0.0596924
|
|
2222/2022\0/\ 0.0563070
|
|
222/\2/22/\\0 0.0537081
|
|
2222//\22\0/\ -0.0535733
|
|
222202/22/\\0 -0.0525749
|
|
|
|
|
|
RESULTS FOR STATE 1.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00485011 -0.01031488 0.51232995
|
|
Singles 0.05501116 -0.15830952 -0.34137233
|
|
Pairs 0.06934705 -0.32718567 -0.70553015
|
|
Total 1.12920832 -0.49581007 -0.53457253
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.53246097
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 185.14317983
|
|
One electron energy -400.06205997
|
|
Two electron energy 138.40466703
|
|
Virial quotient -0.99958872
|
|
Correlation energy -0.53457253
|
|
!RSPT2 STATE 1.5 Energy -185.067033500521
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.5|H|1.5> -185.024977421658
|
|
|
|
Correlation energy -0.55615388
|
|
!RSPT3 STATE 1.5 Energy -185.088614843668
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 11 21.63 500 610 700 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 RS3 MULTI INT RESTART
|
|
CPU TIMES * 157.72 29.96 31.36 30.66 30.08 31.61 0.58 3.34 0.01
|
|
REAL TIME * 160.57 SEC
|
|
DISK USED * 365.14 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 8 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 272 conf 432 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 20941 conf 93202 CSFs
|
|
N-2 el internal: 9664 conf 65408 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: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -184.53246097
|
|
1 -184.55049816
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93202
|
|
|
|
Number of internal configurations: 8592
|
|
Number of singly external configurations: 1898980
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2210166
|
|
Total number of uncontracted configurations: 124795780
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.73D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50258132
|
|
Zeroth-order valence energy: -8.90641871
|
|
Zeroth-order total energy: -126.81864059
|
|
First-order energy: -57.71382037
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 695306 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 2 1.05574282 -0.01672285 -184.54918381 -0.01672285 -0.48796517 0.56D-01 0.70D-01 1.36
|
|
2 1 2 1.12941142 -0.53398525 -185.06644622 -0.51726241 0.00108027 0.86D-04 0.12D-03 2.10
|
|
3 1 2 1.12914398 -0.53454995 -185.06701092 -0.00056470 -0.00043276 0.10D-05 0.27D-06 2.84
|
|
4 1 2 1.12920832 -0.53457245 -185.06703342 -0.00002250 0.00000628 0.33D-08 0.57D-08 3.59
|
|
5 1 2 1.12920828 -0.53457247 -185.06703344 -0.00000002 -0.00000235 0.82D-10 0.21D-10 4.33
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 2 1.12920828 -0.49580999 -185.02827095
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01031489 0.00485008
|
|
Space S -0.15830946 0.05501114
|
|
Space P -0.32718564 0.06934705
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 23.1%
|
|
S 22.9% 18.2%
|
|
P 0.7% 25.9% 0.7%
|
|
|
|
Initialization: 4.6%
|
|
Other: 3.9%
|
|
|
|
Total CPU: 4.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00485008 gnorms= 0.05501114 gnormp= 0.06934705 gnorm= 1.12920828
|
|
ecorri= -0.01031489 ecorrs= -0.15830946 ecorrp= -0.32718564 ecorr= -0.53457247
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202/22\020 0.6618179
|
|
2222/202220\0 0.6618178
|
|
222/02022202\ -0.1091204
|
|
22220/0222\20 -0.1091198
|
|
222//2\22\020 -0.1002486
|
|
2222/\/2220\0 0.0941928
|
|
222/0222220\0 -0.0716742
|
|
22222/022\020 -0.0716730
|
|
2222/022220\0 -0.0683144
|
|
222022/22\020 -0.0683138
|
|
222/\/222\020 0.0590720
|
|
2222/2022\/\0 0.0557794
|
|
222202/22/0\\ -0.0516595
|
|
222/\2/22\0/\ 0.0505260
|
|
2222/\/22200\ -0.0501291
|
|
|
|
|
|
RESULTS FOR STATE 2.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00485008 -0.01031487 0.51232991
|
|
Singles 0.05501114 -0.15830947 -0.34137223
|
|
Pairs 0.06934705 -0.32718568 -0.70553015
|
|
Total 1.12920828 -0.49581002 -0.53457247
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.53246097
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 185.14318303
|
|
One electron energy -400.06206356
|
|
Two electron energy 138.40467068
|
|
Virial quotient -0.99958870
|
|
Correlation energy -0.53457247
|
|
!RSPT2 STATE 2.8 Energy -185.067033437637
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.8|H|2.8> -185.024979382949
|
|
|
|
Correlation energy -0.55615607
|
|
!RSPT3 STATE 2.8 Energy -185.088617039328
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 11 21.63 500 610 700 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 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 188.34 30.62 29.96 31.36 30.66 30.08 31.61 0.58 3.34 0.01
|
|
REAL TIME * 191.56 SEC
|
|
DISK USED * 365.14 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -185.088617039328
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-185.08861704 -185.08861484 -185.33682578 -185.09128419 -185.09128149 -185.33667602 -184.53246097
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|