1351 lines
56 KiB
Plaintext
1351 lines
56 KiB
Plaintext
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Working directory : /state/partition1/1196094/molpro.e9AoDPrbzm/
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Global scratch directory : /state/partition1/1196094/molpro.e9AoDPrbzm/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196094/molpro.e9AoDPrbzm/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B3g calculation
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memory,2000,m
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file,2,tetra_cas10_avtz_b3g.wfu
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GEOMTYP=xyz
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GEOMETRY={
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8
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.0000000000 0.0000000000 1.2605433161
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C 0.0000000000 0.0000000000 -1.2605433161
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N 0.0000000000 1.1942113802 0.6613300177
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N 0.0000000000 -1.1942113802 0.6613300177
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N 0.0000000000 1.1942113802 -0.6613300177
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N 0.0000000000 -1.1942113802 -0.6613300177
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H 0.0000000000 0.0000000000 2.3381742738
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H 0.0000000000 0.0000000000 -2.3381742738}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,2,4,1,5,2,3,1
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closed,5,0,3,0,4,0,2,0
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wf,42,1,0
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wf,42,7,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,7,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,7,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B3g calculation
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64 bit serial version DATE: 24-Jan-22 TIME: 09:36:07
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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 tetra_cas10_avtz_b3g.wfu assigned. Implementation=df Size= 2.60 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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_MODUL_NECI = 1.00000000
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_MODUL_AIMS = 1.00000000
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_BASIS = AVTZ
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_BASINP = 610.00000000
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(2) = 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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_EHOMO = -0.41619490
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_ELUMO = 0.03523420
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_ENERGY(1:2) = -294.78594325 -294.54377622
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 212.85767471
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_EPS1(1:6) = -15.65107199 -11.31842519 -1.42781970 -0.93312964 -0.64411292 -0.61013717
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_EPS2(1:2) = -0.64219431 0.02899418
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_EPS3(1:4) = -15.65110227 -1.32297151 -0.76802162 -0.54329778
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_EPS4 = -0.50607141
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_EPS5(1:5) = -15.65022134 -11.31844142 -1.17638556 -0.68243980 -0.47466317
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_EPS6(1:2) = -0.43170200 0.28636852
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_EPS7(1:3) = -15.65021631 -1.01175824 -0.29855627
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_EPS8 = -0.06067258
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_ORBITAL = 2142.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20150010D+07
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_DATE = 17-Oct-18
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /tmpdir/boggio/693931/molpro.xml
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_PGROUP = D2h
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_TIME = 21:46:57
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_LIBMOL = /eos3/p1048/thierry/PROGRAMS/Molpro2015/lib/
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_MAXIT_ZMP = 500.00000000
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_MAXDIS_ZMP = 100.00000000
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_ACCU_ZMP = 14.00000000
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_SHIFTA_ZMP = -100.00000000
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_KSPACETIME = 0.00000000
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_RSPACETIME = 0.00000000
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_EMBE_TOTAL = 0.00000000
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_EMBE_HF = 0.00000000
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_IFASTLATGRAD = 0.00000000
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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 2.60 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.11 0.01
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REAL TIME * 0.16 SEC
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DISK USED * 14.08 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group 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 2.382081636
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2 C 6.00 0.000000000 0.000000000 -2.382081636
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3 N 7.00 0.000000000 2.256732443 1.249732611
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4 N 7.00 0.000000000 -2.256732443 1.249732611
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5 N 7.00 0.000000000 2.256732443 -1.249732611
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6 N 7.00 0.000000000 -2.256732443 -1.249732611
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7 H 1.00 0.000000000 0.000000000 4.418509009
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8 H 1.00 0.000000000 0.000000000 -4.418509009
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Bond lengths in Bohr (Angstrom)
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1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252
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( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794)
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2-8 2.036427373 3-5 2.499465223 4-6 2.499465223
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( 1.077630958) ( 1.322660035) ( 1.322660035)
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Bond angles
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1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899
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3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202
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5-2-8 116.64588899 6-2-8 116.64588899
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 456
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NUMBER OF SYMMETRY AOS: 398
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NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au )
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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: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au )
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NUCLEAR REPULSION ENERGY 212.85767471
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Eigenvalues of metric
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1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02
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2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01
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3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02
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4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00
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5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03
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6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01
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7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02
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8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-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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1286.341 MB (compressed) written to integral file ( 64.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.47 SEC, REAL TIME: 9.00 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.76 SEC, REAL TIME: 3.38 SEC
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FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 922.65 500 700 610 900 950 970 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 2.60 500 610 700 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 * 25.12 25.01 0.01
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REAL TIME * 28.52 SEC
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DISK USED * 3.17 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: 14 ( 5 0 3 0 4 0 2 0 )
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Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
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Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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State symmetry 1
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 670 (1824 determinants, 14400 intermediate states)
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State symmetry 2
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=7
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Number of states: 1
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Number of CSFs: 610 (1792 determinants, 14400 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2142.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual )
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Total number of variables: 4690
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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 12 53 0 -294.66485973 -294.66485973 -0.00000000 0.00002330 0.00000000 0.00000001 0.32E-06 2.14
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.39E-08)
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Final energy: -294.66485973
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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 0.99931
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2.1 2.00000 0.00000 1 1 s 1.00036
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3.1 2.00000 0.00000 1 2 s 0.39926 3 2 s 0.77328
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4.1 2.00000 0.00000 1 2 s 0.63762 3 1 pz 0.62217 7 1 s 0.37224
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5.1 2.00000 0.00000 1 1 pz 0.63823 3 1 py 0.30470 3 1 pz -0.45063 7 1 s 0.71537
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7 3 s -0.37065
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6.1 1.00000 0.00000 3 2 s 0.44250 3 1 py 0.58224 3 1 pz 0.52071
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1.2 1.00000 0.00000 1 1 px 0.42155 3 1 px 0.71146
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2.2 1.00000 0.00000 1 1 px 0.89756 3 1 px -0.57035
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1.3 2.00000 0.00000 3 1 s 0.99931
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2.3 2.00000 0.00000 3 2 s 0.88056 3 1 pz -0.25878
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3.3 2.00000 0.00000 1 1 py 0.52342 3 1 py -0.27272 3 1 pz 0.79468
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4.3 1.00000 0.00000 3 1 py 0.81204 3 1 pz 0.35662
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1.4 1.00000 0.00000 3 1 px 0.88046
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1.5 2.00000 0.00000 3 1 s 0.99924
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2.5 2.00000 0.00000 1 1 s 1.00078
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3.5 2.00000 0.00000 1 2 s 0.69498 3 2 s 0.61363
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4.5 2.00000 0.00000 1 1 pz 0.66239 3 2 s -0.35474 7 1 s 0.78495 7 3 s -0.44761
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5.5 1.00000 0.00000 1 2 s -0.40801 3 2 s 0.58973 3 4 s 0.31896 3 5 s 0.56230
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3 1 pz 0.25391 3 1 py 0.69367
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1.6 1.00000 0.00000 1 1 px 0.68650 3 1 px 0.58932
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2.6 1.00000 0.00000 1 1 px -0.80384 3 1 px 1.03572
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1.7 2.00000 0.00000 3 1 s 0.99843
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2.7 2.00000 0.00000 1 1 py 0.51024 3 2 s 0.79909 3 1 pz 0.30260 3 3 pz -0.27630
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3.7 1.00000 0.00000 1 1 py -0.45915 3 2 s 0.40060 3 5 s 0.25980 3 1 py 0.89211
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1.8 1.00000 0.00000 3 1 px 1.05462
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CI Coefficients of symmetry 1
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=============================
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2 20 2 2 2 20 2 0 0.91952994
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2 20 2 0 2 20 2 2 -0.17301035
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2 22 2 2 2 00 2 0 -0.14094289
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2 2b 2 a 2 b0 2 a 0.11129244
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2 2a 2 b 2 a0 2 b 0.11129244
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2 2b 2 a 2 a0 2 b -0.08210207
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2 2a 2 b 2 b0 2 a -0.08210207
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2 b0 2 a 2 2b 2 a 0.07522347
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2 a0 2 b 2 2a 2 b 0.07522347
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2 ab 2 2 2 ba 2 0 -0.06489377
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2 ba 2 2 2 ab 2 0 -0.06489377
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2 a0 2 b 2 2b 2 a -0.05449035
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2 b0 2 a 2 2a 2 b -0.05449035
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2 20 2 2 2 00 2 2 -0.05271601
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Energy: -294.78594326
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CI Coefficients of symmetry 7
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=============================
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2 2a 2 2 2 20 0 b -0.54757792
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2 2b 2 2 2 20 0 a 0.54757792
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2 2b 2 2 0 20 2 a -0.22179624
|
|
2 2a 2 2 0 20 2 b 0.22179624
|
|
b 20 2 2 2 20 a 2 0.17780031
|
|
a 20 2 2 2 20 b 2 -0.17780031
|
|
2 20 a 2 b 20 2 2 0.13537347
|
|
2 20 b 2 a 20 2 2 -0.13537347
|
|
2 2b 2 2 2 aa 0 b 0.10928590
|
|
2 2a 2 2 2 bb 0 a 0.10928590
|
|
2 b2 2 2 2 20 0 a 0.07737780
|
|
2 a2 2 2 2 20 0 b -0.07737780
|
|
2 2a 2 2 2 ab 0 b -0.07595818
|
|
2 2b 2 2 2 ba 0 a -0.07595818
|
|
2 20 a 2 2 2a b b 0.07294274
|
|
2 20 b 2 2 2b a a 0.07294274
|
|
2 2a 0 2 2 20 2 b 0.07242890
|
|
2 2b 0 2 2 20 2 a -0.07242890
|
|
2 2a a b 2 20 b 2 0.06394453
|
|
2 2b b a 2 20 a 2 0.06394453
|
|
2 2b a a 2 20 b 2 -0.06279574
|
|
2 2a b b 2 20 a 2 -0.06279574
|
|
2 2b 2 2 0 aa 2 b -0.05602923
|
|
2 2a 2 2 0 bb 2 a -0.05602923
|
|
2 2a 2 2 2 02 0 b 0.05204180
|
|
2 2b 2 2 2 02 0 a -0.05204180
|
|
2 20 a 2 2 2b b a -0.05099623
|
|
2 20 b 2 2 2a a b -0.05099623
|
|
2 2b 2 2 a 2a b 0 0.05048998
|
|
2 2a 2 2 b 2b a 0 0.05048998
|
|
|
|
Energy: -294.54377621
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.785943256263
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.42907129
|
|
One electron energy -820.90697908
|
|
Two electron energy 313.26336112
|
|
Virial ratio 2.00121208
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.7
|
|
=====================
|
|
!MCSCF STATE 1.7 Energy -294.543776206972
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.24315998
|
|
One electron energy -821.04672653
|
|
Two electron energy 313.64527561
|
|
Virial ratio 2.00102166
|
|
|
|
!MCSCF STATE 1.7 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
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.65107 3 1 s 0.99931
|
|
2.1 2.00000 -11.31843 1 1 s 1.00036
|
|
3.1 2.00000 -1.42782 1 2 s 0.39926 3 2 s 0.77328
|
|
4.1 2.00000 -0.93313 1 2 s 0.63762 3 1 pz 0.62217 7 1 s 0.37224
|
|
5.1 2.00000 -0.64411 1 1 pz 0.63823 3 1 py 0.30470 3 1 pz -0.45063 7 1 s 0.71537
|
|
7 3 s -0.37065
|
|
6.1 1.94726 -0.61014 3 2 s 0.44250 3 1 py 0.58224 3 1 pz 0.52071
|
|
1.2 1.95273 -0.64220 1 1 px 0.42015 3 1 px 0.71234
|
|
2.2 0.50845 0.02900 1 1 px 0.89821 3 1 px -0.56924
|
|
1.3 2.00000 -15.65110 3 1 s 0.99931
|
|
2.3 2.00000 -1.32297 3 2 s 0.88056 3 1 pz -0.25878
|
|
3.3 2.00000 -0.76802 1 1 py 0.52342 3 1 py -0.27272 3 1 pz 0.79468
|
|
4.3 1.93861 -0.54330 3 1 py 0.81204 3 1 pz 0.35662
|
|
1.4 1.90523 -0.50607 3 1 px 0.88046
|
|
1.5 2.00000 -15.65022 3 1 s 0.99924
|
|
2.5 2.00000 -11.31844 1 1 s 1.00078
|
|
3.5 2.00000 -1.17639 1 2 s 0.69498 3 2 s 0.61363
|
|
4.5 2.00000 -0.68244 1 1 pz 0.66239 3 2 s -0.35474 7 1 s 0.78495 7 3 s -0.44761
|
|
5.5 1.84416 -0.47466 1 2 s -0.40801 3 2 s 0.58973 3 4 s 0.31896 3 5 s 0.56230
|
|
3 1 pz 0.25391 3 1 py 0.69367
|
|
1.6 1.89805 -0.43171 1 1 px 0.68480 3 1 px 0.59151
|
|
2.6 0.10057 0.28637 1 1 px -0.80529 3 1 px 1.03447
|
|
1.7 2.00000 -15.65022 3 1 s 0.99843
|
|
2.7 2.00000 -1.01176 1 1 py 0.51024 3 2 s 0.79909 3 1 pz 0.30260 3 3 pz -0.27630
|
|
3.7 1.26141 -0.29856 1 1 py -0.45915 3 2 s 0.40060 3 5 s 0.25980 3 1 py 0.89211
|
|
1.8 0.64354 -0.06067 3 1 px 1.05462
|
|
|
|
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
|
|
=============================
|
|
|
|
2 20 2 2 2 20 2 0 0.91922386
|
|
2 20 2 0 2 20 2 2 -0.17294762
|
|
2 22 2 2 2 00 2 0 -0.14094289
|
|
2 2b 2 a 2 b0 2 a 0.11126264
|
|
2 2a 2 b 2 a0 2 b 0.11126264
|
|
2 2b 2 a 2 a0 2 b -0.08208437
|
|
2 2a 2 b 2 b0 2 a -0.08208437
|
|
2 b0 2 a 2 2b 2 a 0.07521474
|
|
2 a0 2 b 2 2a 2 b 0.07521474
|
|
2 ab 2 2 2 ba 2 0 -0.06471421
|
|
2 ba 2 2 2 ab 2 0 -0.06471421
|
|
2 a0 2 b 2 2b 2 a -0.05448191
|
|
2 b0 2 a 2 2a 2 b -0.05448191
|
|
2 20 2 2 2 00 2 2 -0.05273461
|
|
|
|
Energy: -294.78594326
|
|
|
|
|
|
CI Coefficients of symmetry 7
|
|
=============================
|
|
|
|
2 2a 2 2 2 20 0 b -0.54778458
|
|
2 2b 2 2 2 20 0 a 0.54778458
|
|
2 2a 2 2 0 20 2 b 0.22189318
|
|
2 2b 2 2 0 20 2 a -0.22189318
|
|
b 20 2 2 2 20 a 2 0.17769661
|
|
a 20 2 2 2 20 b 2 -0.17769661
|
|
2 20 a 2 b 20 2 2 0.13530823
|
|
2 20 b 2 a 20 2 2 -0.13530823
|
|
2 2b 2 2 2 aa 0 b 0.10932323
|
|
2 2a 2 2 2 bb 0 a 0.10932323
|
|
2 b2 2 2 2 20 0 a 0.07648180
|
|
2 a2 2 2 2 20 0 b -0.07648180
|
|
2 2a 2 2 2 ab 0 b -0.07469392
|
|
2 2b 2 2 2 ba 0 a -0.07469392
|
|
2 20 a 2 2 2a b b 0.07293201
|
|
2 20 b 2 2 2b a a 0.07293201
|
|
2 2a 0 2 2 20 2 b 0.07245825
|
|
2 2b 0 2 2 20 2 a -0.07245825
|
|
2 2a a b 2 20 b 2 0.06396159
|
|
2 2b b a 2 20 a 2 0.06396159
|
|
2 2b a a 2 20 b 2 -0.06281529
|
|
2 2a b b 2 20 a 2 -0.06281529
|
|
2 2b 2 2 0 aa 2 b -0.05604819
|
|
2 2a 2 2 0 bb 2 a -0.05604819
|
|
2 2a 2 2 2 02 0 b 0.05214991
|
|
2 2b 2 2 2 02 0 a -0.05214991
|
|
2 20 a 2 2 2b b a -0.05099355
|
|
2 20 b 2 2 2a a b -0.05099355
|
|
2 2b 2 2 a 2a b 0 0.05049107
|
|
2 2a 2 2 b 2b a 0 0.05049107
|
|
|
|
Energy: -294.54377621
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 4.93 500 610 700 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 * 28.68 3.56 25.01 0.01
|
|
REAL TIME * 32.46 SEC
|
|
DISK USED * 3.17 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 390 conf 670 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 76788 conf 358740 CSFs
|
|
N-2 el internal: 44177 conf 350834 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.16 sec, npass= 1 Memory used: 2.46 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.78594326
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.57D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358740
|
|
|
|
Number of internal configurations: 11301
|
|
Number of singly external configurations: 13307036
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15139127
|
|
Total number of uncontracted configurations: 2014158243
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34570874
|
|
Zeroth-order valence energy: -23.29377104
|
|
Zeroth-order total energy: -158.78180507
|
|
First-order energy: -136.00413818
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.69 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07582057 -0.02274617 -294.80868943 -0.02274617 -0.93353713 0.76D-01 0.17D+00 5.07
|
|
2 1 1 1.24477704 -1.00917801 -295.79512127 -0.98643184 0.00078381 0.17D-03 0.11D-03 13.93
|
|
3 1 1 1.24484599 -1.00991690 -295.79586015 -0.00073888 -0.00058277 0.19D-05 0.25D-06 22.89
|
|
4 1 1 1.24491095 -1.00994061 -295.79588386 -0.00002371 0.00000328 0.21D-07 0.36D-08 31.75
|
|
5 1 1 1.24491063 -1.00994055 -295.79588381 0.00000005 -0.00000366 0.35D-09 0.34D-10 40.66
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.24491063 -0.93646736 -295.72241062
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00444172 0.00201139
|
|
Space S -0.19133894 0.07540659
|
|
Space P -0.74068670 0.16749265
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.8%
|
|
S 16.1% 13.8%
|
|
P 0.3% 56.7% 0.5%
|
|
|
|
Initialization: 6.5%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 40.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00201139 gnorms= 0.07540659 gnormp= 0.16749265 gnorm= 1.24491063
|
|
ecorri= -0.00444172 ecorrs= -0.19133894 ecorrp= -0.74068670 ecorr= -1.00994055
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9192238
|
|
22222/222\222/022\ 0.1933468
|
|
222220222022220222 -0.1729474
|
|
222222222222200220 -0.1409435
|
|
2222/0222\2222/22\ 0.1296968
|
|
2222/\2222222/\220 0.0822496
|
|
2222//2222222\\220 0.0817158
|
|
2222/\222222220220 0.0635853
|
|
2222202222222/\220 -0.0581661
|
|
222220222222200222 -0.0527340
|
|
22222/222/222\022\ -0.0505378
|
|
|
|
|
|
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 0.00201139 -0.00444172 1.00036020
|
|
Singles 0.07540659 -0.19133899 -0.41270201
|
|
Pairs 0.16749265 -0.74068671 -1.59759875
|
|
Total 1.24491063 -0.93646742 -1.00994055
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78594326
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.01968478
|
|
One electron energy -820.49260795
|
|
Two electron energy 311.83904943
|
|
Virial quotient -1.00263101
|
|
Correlation energy -1.00994055
|
|
!RSPT2 STATE 1.1 Energy -295.795883808176
|
|
|
|
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> -295.601274891335
|
|
|
|
Correlation energy -1.01501532
|
|
!RSPT3 STATE 1.1 Energy -295.800958577394
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 4.93 500 610 700 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 * 548.22 519.54 3.56 25.01 0.01
|
|
REAL TIME * 556.99 SEC
|
|
DISK USED * 3.17 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 7 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 350 conf 610 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 75260 conf 358244 CSFs
|
|
N-2 el internal: 40780 conf 348877 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 24
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.54377621
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.78D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11063
|
|
Number of singly external configurations: 13288146
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15119999
|
|
Total number of uncontracted configurations: 2002944547
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34570874
|
|
Zeroth-order valence energy: -21.95388032
|
|
Zeroth-order total energy: -157.44191436
|
|
First-order energy: -137.10186185
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15285712 words, CPU-Time: 0.64 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.10784411 -0.03235323 -294.57612944 -0.03235323 -0.97439882 0.11D+00 0.17D+00 4.04
|
|
2 1 1 1.28107308 -1.05930582 -295.60308203 -1.02695259 0.00202425 0.46D-03 0.13D-03 12.74
|
|
3 1 1 1.28068497 -1.06027056 -295.60404677 -0.00096474 -0.00089484 0.16D-04 0.79D-06 21.42
|
|
4 1 1 1.28079429 -1.06031511 -295.60409132 -0.00004455 0.00002263 0.21D-05 0.47D-07 30.29
|
|
5 1 1 1.28083280 -1.06032726 -295.60410346 -0.00001214 -0.00001043 0.82D-06 0.53D-08 39.02
|
|
6 1 1 1.28084790 -1.06033195 -295.60410816 -0.00000469 0.00000023 0.33D-06 0.20D-08 47.71
|
|
7 1 1 1.28085925 -1.06033542 -295.60411162 -0.00000347 -0.00000045 0.14D-06 0.79D-09 56.46
|
|
8 1 1 1.28086616 -1.06033752 -295.60411372 -0.00000210 -0.00000012 0.61D-07 0.34D-09 65.20
|
|
9 1 1 1.28087085 -1.06033894 -295.60411514 -0.00000142 -0.00000010 0.26D-07 0.14D-09 74.01
|
|
10 1 1 1.28087390 -1.06033985 -295.60411606 -0.00000092 -0.00000006 0.11D-07 0.61D-10 82.76
|
|
11 1 1 1.28087591 -1.06034046 -295.60411667 -0.00000061 -0.00000004 0.47D-08 0.26D-10 91.57
|
|
|
|
Energies without level shift correction:
|
|
|
|
11 1 1 1.28087591 -0.97607769 -295.51985389
|
|
|
|
Energy contributions for state 1.7:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00589201 0.00468103
|
|
Space S -0.23304996 0.10658779
|
|
Space P -0.73713571 0.16960709
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.2%
|
|
S 16.4% 15.5%
|
|
P 0.1% 61.6% 0.5%
|
|
|
|
Initialization: 1.2%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 91.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00468103 gnorms= 0.10658779 gnormp= 0.16960709 gnorm= 1.28087591
|
|
ecorri= -0.00589201 ecorrs= -0.23304996 ecorrp= -0.73713571 ecorr= -1.06034046
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/22222222020\ 0.7746844
|
|
22222/22222202022\ -0.3138041
|
|
222/202222222202\2 0.2513014
|
|
22222022/222\20222 -0.1913548
|
|
22222/2222222\/20\ 0.1439527
|
|
22222/2222222/\20\ 0.1293738
|
|
22222022/22222/2\\ -0.1263218
|
|
22222/22/\222202\2 -0.1107844
|
|
2222/222222222020\ 0.1081622
|
|
22222/22022222022\ -0.1024717
|
|
22222/222222\2/2\0 0.0817519
|
|
22222/2222220\/22\ -0.0741123
|
|
22222/22222220220\ -0.0737509
|
|
222/2/222\2222/2\\ -0.0708841
|
|
22222/2222220/\22\ -0.0657902
|
|
22222/222222/\02\2 -0.0642475
|
|
222/2/222\22\20222 -0.0641638
|
|
22222/22\/222202\2 -0.0616690
|
|
222/222222222202\0 0.0610022
|
|
222/20222222\2/22\ -0.0559328
|
|
222220220/2222\222 0.0549528
|
|
222//\2222222202\2 0.0540062
|
|
2222/\22/222\20222 -0.0521793
|
|
|
|
|
|
RESULTS FOR STATE 1.7
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00468103 -0.00589201 1.04753906
|
|
Singles 0.10658779 -0.23304989 -0.50633730
|
|
Pairs 0.16960709 -0.73713570 -1.60154222
|
|
Total 1.28087591 -0.97607761 -1.06034046
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.54377621
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.90328148
|
|
One electron energy -820.43107473
|
|
Two electron energy 311.96928335
|
|
Virial quotient -1.00237649
|
|
Correlation energy -1.06034046
|
|
!RSPT2 STATE 1.7 Energy -295.604116666739
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.7|H|1.7> -295.346962790755
|
|
|
|
Correlation energy -1.02878235
|
|
!RSPT3 STATE 1.7 Energy -295.572558556852
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 4.93 500 610 700 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 * 1107.87 559.65 519.54 3.56 25.01 0.01
|
|
REAL TIME * 1125.43 SEC
|
|
DISK USED * 3.17 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 390 conf 670 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 76788 conf 358740 CSFs
|
|
N-2 el internal: 44177 conf 350834 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.78594326
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.57D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358740
|
|
|
|
Number of internal configurations: 11301
|
|
Number of singly external configurations: 13307036
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15139127
|
|
Total number of uncontracted configurations: 2014158243
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34570874
|
|
Zeroth-order valence energy: -15.94290673
|
|
Zeroth-order total energy: -151.43094076
|
|
First-order energy: -143.35500249
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.68 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07035175 -0.02110553 -294.80704878 -0.02110553 -0.92634860 0.70D-01 0.17D+00 3.56
|
|
2 1 1 1.23835206 -1.00015760 -295.78610086 -0.97905207 0.00068504 0.14D-03 0.10D-03 12.28
|
|
3 1 1 1.23841238 -1.00082710 -295.78677036 -0.00066950 -0.00052652 0.13D-05 0.19D-06 21.16
|
|
4 1 1 1.23847198 -1.00084837 -295.78679162 -0.00002126 0.00000150 0.11D-07 0.26D-08 29.90
|
|
5 1 1 1.23847157 -1.00084826 -295.78679151 0.00000011 -0.00000294 0.14D-09 0.18D-10 38.61
|
|
6 1 1 1.23847183 -1.00084833 -295.78679159 -0.00000008 0.00000001 0.20D-11 0.26D-12 47.35
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23847183 -0.92930678 -295.71525004
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00430113 0.00186964
|
|
Space S -0.18587221 0.07007934
|
|
Space P -0.73913344 0.16652285
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 16.5% 14.7%
|
|
P 0.3% 59.9% 0.5%
|
|
|
|
Initialization: 2.4%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 47.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00186964 gnorms= 0.07007934 gnormp= 0.16652285 gnorm= 1.23847183
|
|
ecorri= -0.00430113 ecorrs= -0.18587221 ecorrp= -0.73913344 ecorr= -1.00084833
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9192238
|
|
22222/222\222/022\ 0.1933468
|
|
222220222022220222 -0.1729474
|
|
222222222222200220 -0.1409435
|
|
2222/0222\2222/22\ 0.1296968
|
|
2222/\2222222/\220 0.0822496
|
|
2222//2222222\\220 0.0817158
|
|
2222/\222222220220 0.0635853
|
|
2222202222222/\220 -0.0581661
|
|
222220222222200222 -0.0527340
|
|
22222/222/222\022\ -0.0505378
|
|
|
|
|
|
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 0.00186964 -0.00430113 0.99158381
|
|
Singles 0.07007934 -0.18587219 -0.40036269
|
|
Pairs 0.16652285 -0.73913343 -1.59206945
|
|
Total 1.23847183 -0.92930675 -1.00084833
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78594326
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.02331945
|
|
One electron energy -820.49848101
|
|
Two electron energy 311.85401471
|
|
Virial quotient -1.00258784
|
|
Correlation energy -1.00084833
|
|
!RSPT2 STATE 1.1 Energy -295.786791587561
|
|
|
|
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> -295.605748744784
|
|
|
|
Correlation energy -1.01530598
|
|
!RSPT3 STATE 1.1 Energy -295.801249240812
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 4.93 500 610 700 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 * 1632.68 524.81 559.65 519.54 3.56 25.01 0.01
|
|
REAL TIME * 1655.68 SEC
|
|
DISK USED * 3.17 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 7 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 350 conf 610 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 75260 conf 358244 CSFs
|
|
N-2 el internal: 40780 conf 348877 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 24
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.54377621
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.78D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11063
|
|
Number of singly external configurations: 13288146
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15119999
|
|
Total number of uncontracted configurations: 2002944547
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34570874
|
|
Zeroth-order valence energy: -14.99468882
|
|
Zeroth-order total energy: -150.48272285
|
|
First-order energy: -144.06105336
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15285712 words, CPU-Time: 0.67 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.08734360 -0.02620308 -294.56997929 -0.02620308 -0.95033619 0.87D-01 0.17D+00 3.92
|
|
2 1 1 1.25547530 -1.02731575 -295.57109196 -1.00111267 0.00169664 0.26D-03 0.93D-04 12.71
|
|
3 1 1 1.25464542 -1.02788305 -295.57165925 -0.00056730 -0.00066965 0.26D-05 0.33D-06 21.41
|
|
4 1 1 1.25472076 -1.02791136 -295.57168757 -0.00002831 0.00001302 0.34D-07 0.40D-08 30.20
|
|
5 1 1 1.25472231 -1.02791189 -295.57168810 -0.00000053 -0.00000509 0.61D-09 0.51D-10 38.95
|
|
6 1 1 1.25472276 -1.02791202 -295.57168823 -0.00000013 0.00000017 0.14D-10 0.78D-12 47.67
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.25472276 -0.95149520 -295.49527140
|
|
|
|
Energy contributions for state 1.7:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00496967 0.00290566
|
|
Space S -0.21608425 0.08636042
|
|
Space P -0.73044127 0.16545667
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.9%
|
|
S 16.6% 14.8%
|
|
P 0.3% 59.1% 0.5%
|
|
|
|
Initialization: 2.4%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 47.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00290566 gnorms= 0.08636042 gnormp= 0.16545667 gnorm= 1.25472276
|
|
ecorri= -0.00496967 ecorrs= -0.21608425 ecorrp= -0.73044127 ecorr= -1.02791202
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/22222222020\ 0.7746844
|
|
22222/22222202022\ -0.3138041
|
|
222/202222222202\2 0.2513014
|
|
22222022/222\20222 -0.1913548
|
|
22222/2222222\/20\ 0.1439527
|
|
22222/2222222/\20\ 0.1293738
|
|
22222022/22222/2\\ -0.1263218
|
|
22222/22/\222202\2 -0.1107844
|
|
2222/222222222020\ 0.1081622
|
|
22222/22022222022\ -0.1024717
|
|
22222/222222\2/2\0 0.0817519
|
|
22222/2222220\/22\ -0.0741123
|
|
22222/22222220220\ -0.0737509
|
|
222/2/222\2222/2\\ -0.0708841
|
|
22222/2222220/\22\ -0.0657902
|
|
22222/222222/\02\2 -0.0642475
|
|
222/2/222\22\20222 -0.0641638
|
|
22222/22\/222202\2 -0.0616690
|
|
222/222222222202\0 0.0610022
|
|
222/20222222\2/22\ -0.0559328
|
|
222220220/2222\222 0.0549528
|
|
222//\2222222202\2 0.0540062
|
|
2222/\22/222\20222 -0.0521793
|
|
|
|
|
|
RESULTS FOR STATE 1.7
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00290566 -0.00496967 1.01717436
|
|
Singles 0.08636042 -0.21608420 -0.46687692
|
|
Pairs 0.16545667 -0.73044126 -1.57820946
|
|
Total 1.25472276 -0.95149513 -1.02791202
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.54377621
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.90555495
|
|
One electron energy -820.50605540
|
|
Two electron energy 312.07669247
|
|
Virial quotient -1.00225880
|
|
Correlation energy -1.02791202
|
|
!RSPT2 STATE 1.7 Energy -295.571688231534
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.7|H|1.7> -295.364337770955
|
|
|
|
Correlation energy -1.02957724
|
|
!RSPT3 STATE 1.7 Energy -295.573353444139
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 4.93 500 610 700 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 * 2155.09 522.41 524.81 559.65 519.54 3.56 25.01 0.01
|
|
REAL TIME * 2183.55 SEC
|
|
DISK USED * 3.17 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.573353444139
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-295.57335344 -295.80124924 -295.57255856 -295.80095858 -294.54377621
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|