1280 lines
55 KiB
Plaintext
1280 lines
55 KiB
Plaintext
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Working directory : /state/partition1/1196773/molpro.0yYeBb153f/
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Global scratch directory : /state/partition1/1196773/molpro.0yYeBb153f/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196773/molpro.0yYeBb153f/
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id : irsamc
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Nodes nprocs
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compute-14-4.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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***,pyridine, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1(pi,pi*) calculation
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memory,2000,m
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file,2,pyrid_sa2cas6_avtz_a1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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11
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.66451139
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C 0.00000000 2.25494985 -1.32069889
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C 0.00000000 -2.25494985 -1.32069889
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C 0.00000000 2.15398594 1.30669632
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C 0.00000000 -2.15398594 1.30669632
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N 0.00000000 0.00000000 2.62778932
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H 0.00000000 0.00000000 -4.70641516
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H 0.00000000 4.05768507 -2.27625442
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H 0.00000000 -4.05768507 -2.27625442
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H 0.00000000 3.88059079 2.40341581
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H 0.00000000 -3.88059079 2.40341581}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,7,2
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closed,11,0,7,0
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wf,42,1,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,1,0
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state,1,2}
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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,42,1,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyridine, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1(pi,pi*) calculation
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64 bit serial version DATE: 28-Jan-22 TIME: 11:15:21
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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 pyrid_sa2cas6_avtz_a1.wfu assigned. Implementation=df Size= 20.59 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 = 42.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.87051368 -1.33480380
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.86903606
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_HOMO = 1.40000000
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_EHOMO = -0.34532764
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_LUMO = 3.20000000
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_ELUMO = 0.11721144
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_ENERGY(1:2) = -246.84715856 -246.55689201
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 206.52197735
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 28-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIDINE/molpro.xml
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_PGROUP = C2v
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_TIME = 14:26:26
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 1.52088385 1.52088385
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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) = -2.21266632 -2.21266632
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.16937321
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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 9 20.59 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.37 SEC
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DISK USED * 32.08 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 -2.664511390
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2 C 6.00 0.000000000 2.254949850 -1.320698890
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3 C 6.00 0.000000000 -2.254949850 -1.320698890
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4 C 6.00 0.000000000 2.153985940 1.306696320
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5 C 6.00 0.000000000 -2.153985940 1.306696320
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6 N 7.00 0.000000000 0.000000000 2.627789320
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7 H 1.00 0.000000000 0.000000000 -4.706415160
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8 H 1.00 0.000000000 4.057685070 -2.276254420
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9 H 1.00 0.000000000 -4.057685070 -2.276254420
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10 H 1.00 0.000000000 3.880590790 2.403415810
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11 H 1.00 0.000000000 -3.880590790 2.403415810
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Bond lengths in Bohr (Angstrom)
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1-2 2.625001116 1-3 2.625001116 1-7 2.041903770 2-4 2.629334384 2-8 2.040328563
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( 1.389090769) ( 1.389090769) ( 1.080528942) ( 1.391383836) ( 1.079695378)
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3- 5 2.629334384 3- 9 2.040328563 4- 6 2.526844306 4-10 2.045472549 5- 6 2.526844306
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( 1.391383836) ( 1.079695378) ( 1.337148422) ( 1.082417458) ( 1.337148422)
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5-11 2.045472549
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( 1.082417458)
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Bond angles
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1-2-4 118.59171816 1-2-8 121.28142159 1-3-5 118.59171816 1-3-9 121.28142159
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2- 1- 3 118.41527602 2- 1- 7 120.79236199 2- 4- 6 123.72246587 2- 4-10 120.22259829
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3- 1- 7 120.79236199 3- 5- 6 123.72246587 3- 5-11 120.22259829 4- 2- 8 120.12686024
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4- 6- 5 116.95635590 5- 3- 9 120.12686024 6- 4-10 116.05493584 6- 5-11 116.05493584
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 537
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NUMBER OF SYMMETRY AOS: 473
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NUMBER OF CONTRACTIONS: 391 ( 141A1 + 73B1 + 119B2 + 58A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 29 ( 13A1 + 4B1 + 10B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 206.52197735
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Eigenvalues of metric
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1 0.230E-05 0.392E-05 0.919E-05 0.107E-04 0.190E-04 0.316E-04 0.592E-04 0.676E-04
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2 0.269E-03 0.130E-02 0.160E-02 0.237E-02 0.291E-02 0.333E-02 0.510E-02 0.557E-02
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3 0.448E-05 0.685E-05 0.884E-05 0.118E-04 0.142E-04 0.242E-04 0.424E-04 0.927E-04
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4 0.599E-03 0.113E-02 0.177E-02 0.208E-02 0.339E-02 0.408E-02 0.502E-02 0.812E-02
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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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4082.369 MB (compressed) written to integral file ( 59.1%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 749159450. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 31999143 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 863758659. AND WROTE 737798674. INTEGRALS IN 2123 RECORDS. CPU TIME: 14.74 SEC, REAL TIME: 19.60 SEC
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SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 7.86 SEC, REAL TIME: 10.29 SEC
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FILE SIZES: FILE 1: 4115.9 MBYTE, FILE 4: 8904.5 MBYTE, TOTAL: 13020.4 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 3562.15 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 20.59 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 59.49 59.37 0.01
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REAL TIME * 70.38 SEC
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DISK USED * 12.15 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: 18 ( 11 0 7 0 )
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Number of active orbitals: 6 ( 0 4 0 2 )
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Number of external orbitals: 367 ( 130 69 112 56 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 2
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Number of CSFs: 95 (208 determinants, 400 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000 0.50000
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Number of orbital rotations: 2602 ( 0 closed/active, 2214 closed/virtual, 0 active/active, 388 active/virtual )
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Total number of variables: 3018
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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 5 0 -246.70202528 -246.70202528 -0.00000000 0.00000165 0.00000000 0.00000000 0.20E-04 8.82
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.25E-09)
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Final energy: -246.70202528
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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 6 1 s 0.99906
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2.1 2.00000 0.00000 1 1 s 0.99961
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3.1 2.00000 0.00000 4 1 s 1.00008
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4.1 2.00000 0.00000 2 1 s 0.99890
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5.1 2.00000 0.00000 2 2 s 0.28520 2 4 s -0.29268 4 2 s 0.54372 6 2 s 0.62768
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8 3 s 0.38157 10 3 s -0.34577
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6.1 2.00000 0.00000 1 2 s 0.58818 2 2 s 0.57573 6 2 s -0.38095
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7.1 2.00000 0.00000 1 2 s -0.47325 2 2 s 0.28259 2 1 pz 0.35071 4 2 s 0.40176
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4 1 pz -0.28019 4 1 py 0.25651 6 2 s -0.30888 7 1 s -0.31460
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8.1 2.00000 0.00000 1 1 pz -0.37378 2 1 py 0.35896 4 1 pz 0.27831 4 1 py 0.32679
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7 1 s 0.38068 8 1 s 0.35623 8 3 s -0.33242 10 1 s 0.43128
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9.1 2.00000 0.00000 2 2 s 0.31520 2 4 s 0.25968 2 5 s 0.25914 2 1 py 0.39523
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4 2 s -0.32744 4 1 py -0.29942 8 1 s 0.64337 10 1 s -0.48156
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10.1 2.00000 0.00000 1 4 s -0.25907 1 1 pz 0.54613 2 1 pz -0.33513 4 1 pz 0.32217
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6 1 pz 0.32947 7 1 s -0.57830 7 3 s 0.35193 10 1 s 0.28096
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11.1 2.00000 0.00000 2 1 pz 0.39471 4 1 pz -0.39970 6 2 s 0.29146 6 1 pz 0.71100
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10 1 s -0.29919
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1.2 1.00000 0.00000 4 1 px 0.54564 6 1 px 0.54173
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2.2 1.00000 0.00000 1 1 px -0.56528 2 1 px -0.52211 6 1 px 0.31159
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3.2 1.00000 0.00000 1 1 px 0.45166 4 1 px -0.55145 6 1 px 0.65124
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4.2 1.00000 0.00000 1 1 px -0.67257 2 1 px 0.87681 4 1 px -0.54742 6 1 px 0.39537
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1.3 2.00000 0.00000 4 1 s 0.99994
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2.3 2.00000 0.00000 2 1 s 0.99967
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3.3 2.00000 0.00000 2 2 s 0.63325 4 2 s 0.65159
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4.3 2.00000 0.00000 1 1 py -0.30552 2 2 s -0.51879 4 2 s 0.50384 4 1 pz 0.28971
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6 1 py 0.36158 8 1 s -0.33038 8 3 s 0.27092 10 1 s 0.31443
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5.3 2.00000 0.00000 1 1 py -0.41743 2 1 pz 0.53076 4 1 py 0.34991 4 1 pz -0.48286
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6 1 py -0.42070
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6.3 2.00000 0.00000 2 4 s 0.31018 2 1 py 0.47726 2 1 pz -0.34695 4 4 s 0.26355
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4 1 py 0.38001 4 1 pz 0.37793 8 1 s 0.54979 10 1 s 0.47442
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7.3 2.00000 0.00000 1 1 py -0.41332 2 1 py 0.48786 4 1 py -0.49818 6 1 py 0.33874
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8 1 s 0.47161 10 1 s -0.55477 10 3 s 0.31157
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1.4 1.00000 0.00000 2 1 px 0.64454 4 1 px 0.54820
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2.4 1.00000 0.00000 2 1 px -0.59660 4 1 px 0.75411
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CI Coefficients of symmetry 1
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=============================
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2200 20 0.93798055 -0.09013843
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2200 ba -0.08210934 -0.44868074
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2200 ab 0.08210934 0.44868074
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2ab0 20 0.01383163 -0.44846309
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2ba0 20 -0.01383163 0.44846309
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2020 20 -0.10390888 0.17980449
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2220 00 -0.04581738 -0.14952093
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2aa0 bb 0.06801158 0.13620183
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2bb0 aa 0.06801158 0.13620183
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2200 02 -0.13407408 -0.00122955
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2ba0 ab 0.00031749 -0.10006105
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2ab0 ba 0.00031749 -0.10006105
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2000 22 -0.03532919 -0.09884845
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0220 20 -0.08172489 -0.05780423
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0200 22 -0.03031828 0.07458949
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2ab0 ab -0.06832907 -0.03614079
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2ba0 ba -0.06832907 -0.03614079
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2202 00 -0.03249018 0.06584979
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2002 20 -0.05572628 -0.03486557
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a2a0 bb 0.05456648 0.01051584
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b2b0 aa 0.05456648 0.01051584
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ba20 20 -0.05344366 0.03316910
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ab20 20 0.05344366 -0.03316910
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20ba 20 -0.05207707 -0.01124225
|
|
20ab 20 0.05207707 0.01124225
|
|
|
|
Energy: -246.84715828 -246.55689228
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -246.847158284788
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.53840997
|
|
One electron energy -741.94070248
|
|
Two electron energy 288.57156684
|
|
Virial ratio 2.00125233
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.87051602
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.21248611
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -246.556892283546
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.93438308
|
|
One electron energy -741.59910883
|
|
Two electron energy 288.52023919
|
|
Virial ratio 1.99847129
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.33478015
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.39245053
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.870516019915 au = -2.212486105895 Debye
|
|
!MCSCF expec <2.1|DMZ|2.1> -1.334780149815 au = -3.392450533166 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMZ|2.1> -0.169420440618 au = -0.430595603465 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.54540 6 1 s 0.99906
|
|
2.1 2.00000 -11.26321 1 1 s 0.99961
|
|
3.1 2.00000 -11.26008 4 1 s 1.00008
|
|
4.1 2.00000 -11.24457 2 1 s 0.99890
|
|
5.1 2.00000 -1.25063 2 2 s 0.28520 2 4 s -0.29268 4 2 s 0.54372 6 2 s 0.62768
|
|
8 3 s 0.38157 10 3 s -0.34577
|
|
6.1 2.00000 -1.09219 1 2 s 0.58818 2 2 s 0.57573 6 2 s -0.38095
|
|
7.1 2.00000 -0.85964 1 2 s -0.47325 2 2 s 0.28259 2 1 pz 0.35071 4 2 s 0.40176
|
|
4 1 pz -0.28019 4 1 py 0.25651 6 2 s -0.30888 7 1 s -0.31460
|
|
8.1 2.00000 -0.72214 1 1 pz -0.37377 2 1 py 0.35896 4 1 pz 0.27831 4 1 py 0.32679
|
|
7 1 s 0.38068 8 1 s 0.35623 8 3 s -0.33242 10 1 s 0.43128
|
|
9.1 2.00000 -0.65401 2 2 s 0.31520 2 4 s 0.25968 2 5 s 0.25914 2 1 py 0.39523
|
|
4 2 s -0.32744 4 1 py -0.29942 8 1 s 0.64337 10 1 s -0.48156
|
|
10.1 2.00000 -0.57763 1 4 s -0.25907 1 1 pz 0.54613 2 1 pz -0.33513 4 1 pz 0.32217
|
|
6 1 pz 0.32947 7 1 s -0.57830 7 3 s 0.35193 10 1 s 0.28096
|
|
11.1 2.00000 -0.41007 2 1 pz 0.39471 4 1 pz -0.39970 6 2 s 0.29146 6 1 pz 0.71100
|
|
10 1 s -0.29919
|
|
1.2 1.92230 -0.51874 2 1 px 0.36811 4 1 px 0.49677 6 1 px 0.44434
|
|
2.2 1.68723 -0.34881 1 1 px -0.51566 2 1 px -0.44306 6 1 px 0.45250
|
|
3.2 0.34964 0.08032 1 1 px 0.57001 2 1 px -0.35292 4 1 px -0.44848 6 1 px 0.55749
|
|
4.2 0.05117 0.37643 1 1 px -0.58025 2 1 px 0.82231 4 1 px -0.64243 6 1 px 0.50794
|
|
1.3 2.00000 -11.26010 4 1 s 0.99994
|
|
2.3 2.00000 -11.24463 2 1 s 0.99967
|
|
3.3 2.00000 -1.03145 2 2 s 0.63325 4 2 s 0.65159
|
|
4.3 2.00000 -0.85426 1 1 py -0.30552 2 2 s -0.51879 4 2 s 0.50384 4 1 pz 0.28971
|
|
6 1 py 0.36158 8 1 s -0.33038 8 3 s 0.27092 10 1 s 0.31443
|
|
5.3 2.00000 -0.65933 1 1 py -0.41743 2 1 pz 0.53076 4 1 py 0.34991 4 1 pz -0.48286
|
|
6 1 py -0.42070
|
|
6.3 2.00000 -0.59795 2 4 s 0.31017 2 1 py 0.47726 2 1 pz -0.34695 4 4 s 0.26355
|
|
4 1 py 0.38001 4 1 pz 0.37793 8 1 s 0.54979 10 1 s 0.47443
|
|
7.3 2.00000 -0.51872 1 1 py -0.41332 2 1 py 0.48786 4 1 py -0.49818 6 1 py 0.33874
|
|
8 1 s 0.47161 10 1 s -0.55476 10 3 s 0.31157
|
|
1.4 1.67350 -0.31111 2 1 px 0.62550 4 1 px 0.57159
|
|
2.4 0.31616 0.09660 2 1 px -0.61653 4 1 px 0.73654
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2200 20 0.94243981 -0.06384848
|
|
2200 ab 0.04782434 0.45087753
|
|
2200 ba -0.04782434 -0.45087753
|
|
2ba0 20 -0.00643447 0.40020954
|
|
2ab0 20 0.00643447 -0.40020954
|
|
2020 20 -0.14085133 0.17582078
|
|
a2b0 20 -0.00033025 0.17462152
|
|
b2a0 20 0.00033025 -0.17462152
|
|
2220 00 -0.04600789 -0.14630669
|
|
2200 02 -0.13835755 -0.02940407
|
|
2bb0 aa 0.08549497 0.13230549
|
|
2aa0 bb 0.08549497 0.13230549
|
|
2a0b 20 0.00225083 -0.11118178
|
|
2b0a 20 -0.00225083 0.11118178
|
|
2ab0 ba -0.00664566 -0.10851265
|
|
2ba0 ab -0.00664566 -0.10851265
|
|
2000 22 -0.03180671 -0.10189566
|
|
2ba0 ba -0.07884931 -0.02379284
|
|
2ab0 ab -0.07884931 -0.02379284
|
|
0200 22 -0.03370628 0.07717291
|
|
2202 00 -0.03222191 0.06237338
|
|
0220 20 -0.04862831 -0.06037677
|
|
abba 20 -0.05885183 -0.01151543
|
|
baab 20 -0.05885183 -0.01151543
|
|
a20a bb 0.05565610 0.01222852
|
|
b20b aa 0.05565610 0.01222852
|
|
|
|
Energy: -246.84715828 -246.55689228
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 75.23 15.73 59.37 0.01
|
|
REAL TIME * 87.45 SEC
|
|
DISK USED * 12.15 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: 77 conf 95 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7608 conf 40722 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 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 6.07 sec, npass= 1 Memory used: 7.17 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.84715828
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7705
|
|
Number of singly external configurations: 2778668
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 8308103
|
|
Total number of uncontracted configurations: 736778066
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35633778
|
|
Zeroth-order valence energy: -20.78307685
|
|
Zeroth-order total energy: -122.61743728
|
|
First-order energy: -124.22972100
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.06182063 -0.01854619 -246.86570447 -0.01854619 -0.84975325 0.62D-01 0.17D+00 9.72
|
|
2 1 1 1.23571415 -0.92129963 -247.76845791 -0.90275344 0.00133744 0.68D-04 0.10D-03 13.94
|
|
3 1 1 1.23472235 -0.92141380 -247.76857208 -0.00011417 -0.00028971 0.51D-06 0.11D-06 18.16
|
|
4 1 1 1.23478753 -0.92143469 -247.76859298 -0.00002090 0.00000421 0.98D-09 0.19D-08 22.37
|
|
5 1 1 1.23478609 -0.92143425 -247.76859254 0.00000044 -0.00000104 0.17D-10 0.42D-11 26.57
|
|
6 1 1 1.23478625 -0.92143430 -247.76859258 -0.00000004 0.00000002 0.52D-13 0.97D-13 30.78
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23478625 -0.85099842 -247.69815671
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00431850 0.00200036
|
|
Space S -0.14887953 0.06058446
|
|
Space P -0.69780039 0.17220143
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.4%
|
|
S 6.5% 3.7%
|
|
P 0.3% 54.6% 2.7%
|
|
|
|
Initialization: 28.2%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 30.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00200036 gnorms= 0.06058446 gnormp= 0.17220143 gnorm= 1.23478625
|
|
ecorri= -0.00431850 ecorrs= -0.14887953 ecorrp= -0.69780039 ecorr= -0.92143430
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9424398
|
|
22222222//022222\\ 0.1480816
|
|
222222220202222220 -0.1408513
|
|
222222222002222202 -0.1383576
|
|
2222222/\/\2222220 0.1010450
|
|
2222222/20/22222\\ 0.0963993
|
|
22222222/\022222/\ -0.0722035
|
|
2222222220022222/\ 0.0676337
|
|
|
|
|
|
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 0.00200036 -0.00431850 0.91208240
|
|
Singles 0.06058446 -0.14887953 -0.32240413
|
|
Pairs 0.17220143 -0.69780038 -1.51111257
|
|
Total 1.23478625 -0.85099841 -0.92143430
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.84715828
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.12141574
|
|
One electron energy -741.51941719
|
|
Two electron energy 287.22884725
|
|
Virial quotient -1.00261886
|
|
Correlation energy -0.92143430
|
|
!RSPT2 STATE 1.1 Energy -247.768592583867
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90225687
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.29315801
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.611829389916
|
|
|
|
Correlation energy -0.94420536
|
|
!RSPT3 STATE 1.1 Energy -247.791363642591
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 202.36 127.13 15.73 59.37 0.01
|
|
REAL TIME * 217.78 SEC
|
|
DISK USED * 12.15 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7608 conf 40722 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 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.55689228
|
|
1 -246.84715828
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7705
|
|
Number of singly external configurations: 2778668
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 8308103
|
|
Total number of uncontracted configurations: 736778066
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35633778
|
|
Zeroth-order valence energy: -20.24325893
|
|
Zeroth-order total energy: -122.07761936
|
|
First-order energy: -124.47927293
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.09031938 -0.02709581 -246.58398810 -0.02709581 -0.89681358 0.90D-01 0.18D+00 3.39
|
|
2 1 2 1.27338712 -0.98092020 -247.53781249 -0.95382439 0.00113630 0.97D-04 0.14D-03 7.61
|
|
3 1 2 1.27290778 -0.98128638 -247.53817866 -0.00036618 -0.00036837 0.15D-05 0.26D-06 11.83
|
|
4 1 2 1.27298737 -0.98131273 -247.53820501 -0.00002635 0.00000412 0.54D-08 0.94D-08 16.05
|
|
5 1 2 1.27298711 -0.98131266 -247.53820494 0.00000007 -0.00000204 0.24D-09 0.34D-10 20.27
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 2 1.27298711 -0.89941653 -247.45630881
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00523251 0.00269864
|
|
Space S -0.17776787 0.08922756
|
|
Space P -0.71641614 0.18106091
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 13.3%
|
|
S 8.1% 4.4%
|
|
P 0.4% 66.5% 3.3%
|
|
|
|
Initialization: 1.9%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 20.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00269864 gnorms= 0.08922756 gnormp= 0.18106091 gnorm= 1.27298711
|
|
ecorri= -0.00523251 ecorrs= -0.17776787 ecorrp= -0.71641614 ecorr= -0.98131266
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220022222/\ 0.6376475
|
|
22222222/\02222220 -0.5659869
|
|
2222222/2\02222220 0.2469380
|
|
22222222//022222\\ 0.2291520
|
|
222222220202222220 0.1758056
|
|
22222222/0\2222220 -0.1572300
|
|
222222222202222200 -0.1463054
|
|
222222220002222222 -0.1018944
|
|
22222222/\022222/\ 0.0847186
|
|
222222202002222222 0.0771734
|
|
222222222002222220 -0.0638500
|
|
2222222/20\22222/\ -0.0636431
|
|
222222222022222200 0.0623728
|
|
222222202202222220 -0.0603712
|
|
2222222/\/\22222/\ 0.0586357
|
|
222222220/\2222220 0.0576099
|
|
2222222/2/022222\\ -0.0525255
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00269864 -0.00523251 0.96989479
|
|
Singles 0.08922756 -0.17776789 -0.38790898
|
|
Pairs 0.18106091 -0.71641616 -1.56329847
|
|
Total 1.27298711 -0.89941656 -0.98131266
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.55689228
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.40549389
|
|
One electron energy -741.00001134
|
|
Two electron energy 286.93982905
|
|
Virial quotient -1.00053641
|
|
Correlation energy -0.98131266
|
|
!RSPT2 STATE 2.1 Energy -247.538204943150
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.26436824
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.21349302
|
|
|
|
!RSPT expec <2.1|H|2.1> -247.326671618414
|
|
|
|
Correlation energy -0.97991945
|
|
!RSPT3 STATE 2.1 Energy -247.536811733358
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 318.00 115.63 127.13 15.73 59.37 0.01
|
|
REAL TIME * 335.38 SEC
|
|
DISK USED * 12.15 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: 77 conf 95 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7608 conf 40722 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 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.84715828
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7705
|
|
Number of singly external configurations: 2778668
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 8308103
|
|
Total number of uncontracted configurations: 736778066
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35633778
|
|
Zeroth-order valence energy: -13.39147820
|
|
Zeroth-order total energy: -115.22583863
|
|
First-order energy: -131.62131965
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.05855958 -0.01756787 -246.86472616 -0.01756787 -0.84520846 0.59D-01 0.17D+00 1.44
|
|
2 1 1 1.23158942 -0.91560540 -247.76276369 -0.89803753 0.00124709 0.54D-04 0.95D-04 5.67
|
|
3 1 1 1.23064131 -0.91570678 -247.76286507 -0.00010138 -0.00027159 0.43D-06 0.10D-06 9.91
|
|
4 1 1 1.23070127 -0.91572598 -247.76288426 -0.00001919 0.00000366 0.74D-09 0.16D-08 14.13
|
|
5 1 1 1.23070003 -0.91572560 -247.76288388 0.00000038 -0.00000093 0.13D-10 0.34D-11 18.34
|
|
6 1 1 1.23070016 -0.91572563 -247.76288392 -0.00000004 0.00000001 0.38D-13 0.72D-13 22.55
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23070016 -0.84651559 -247.69367387
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00421948 0.00189651
|
|
Space S -0.14576971 0.05749376
|
|
Space P -0.69652640 0.17130989
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.3%
|
|
S 9.0% 5.0%
|
|
P 0.4% 74.8% 3.7%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 22.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00189651 gnorms= 0.05749376 gnormp= 0.17130989 gnorm= 1.23070016
|
|
ecorri= -0.00421948 ecorrs= -0.14576971 ecorrp= -0.69652640 ecorr= -0.91572563
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9424398
|
|
22222222//022222\\ 0.1480816
|
|
222222220202222220 -0.1408513
|
|
222222222002222202 -0.1383576
|
|
2222222/\/\2222220 0.1010450
|
|
2222222/20/22222\\ 0.0963993
|
|
22222222/\022222/\ -0.0722035
|
|
2222222220022222/\ 0.0676337
|
|
|
|
|
|
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 0.00189651 -0.00421948 0.90659670
|
|
Singles 0.05749376 -0.14576971 -0.31537531
|
|
Pairs 0.17130989 -0.69652639 -1.50694703
|
|
Total 1.23070016 -0.84651557 -0.91572563
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.84715828
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.11676754
|
|
One electron energy -741.52985288
|
|
Two electron energy 287.24499161
|
|
Virial quotient -1.00261462
|
|
Correlation energy -0.91572563
|
|
!RSPT2 STATE 1.1 Energy -247.762883919066
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.89854209
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.28371661
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.614221563930
|
|
|
|
Correlation energy -0.94402490
|
|
!RSPT3 STATE 1.1 Energy -247.791183181075
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 435.80 117.81 115.63 127.13 15.73 59.37 0.01
|
|
REAL TIME * 455.35 SEC
|
|
DISK USED * 12.15 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7608 conf 40722 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 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.55689228
|
|
1 -246.84715828
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7705
|
|
Number of singly external configurations: 2778668
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 8308103
|
|
Total number of uncontracted configurations: 736778066
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35633778
|
|
Zeroth-order valence energy: -13.18894674
|
|
Zeroth-order total energy: -115.02330717
|
|
First-order energy: -131.53358511
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.06931523 -0.02079457 -246.57768685 -0.02079457 -0.87510116 0.69D-01 0.18D+00 3.32
|
|
2 1 2 1.24751412 -0.95139050 -247.50828279 -0.93059593 0.00101434 0.59D-04 0.10D-03 7.50
|
|
3 1 2 1.24700385 -0.95164388 -247.50853616 -0.00025337 -0.00028445 0.61D-06 0.13D-06 11.67
|
|
4 1 2 1.24706937 -0.95166505 -247.50855733 -0.00002117 0.00000257 0.11D-08 0.31D-08 15.89
|
|
5 1 2 1.24706846 -0.95166477 -247.50855705 0.00000028 -0.00000120 0.35D-10 0.58D-11 20.11
|
|
6 1 2 1.24706866 -0.95166483 -247.50855711 -0.00000006 0.00000001 0.84D-13 0.26D-12 24.32
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.24706866 -0.87754423 -247.43443651
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00478665 0.00221384
|
|
Space S -0.16267518 0.06845371
|
|
Space P -0.71008240 0.17640111
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.8%
|
|
S 8.3% 4.6%
|
|
P 0.3% 68.9% 3.3%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 24.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00221384 gnorms= 0.06845371 gnormp= 0.17640111 gnorm= 1.24706866
|
|
ecorri= -0.00478665 ecorrs= -0.16267518 ecorrp= -0.71008240 ecorr= -0.95166483
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220022222/\ 0.6376475
|
|
22222222/\02222220 -0.5659869
|
|
2222222/2\02222220 0.2469380
|
|
22222222//022222\\ 0.2291520
|
|
222222220202222220 0.1758056
|
|
22222222/0\2222220 -0.1572300
|
|
222222222202222200 -0.1463054
|
|
222222220002222222 -0.1018944
|
|
22222222/\022222/\ 0.0847186
|
|
222222202002222222 0.0771734
|
|
222222222002222220 -0.0638500
|
|
2222222/20\22222/\ -0.0636431
|
|
222222222022222200 0.0623728
|
|
222222202202222220 -0.0603712
|
|
2222222/\/\22222/\ 0.0586357
|
|
222222220/\2222220 0.0576099
|
|
2222222/2/022222\\ -0.0525255
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00221384 -0.00478665 0.94128291
|
|
Singles 0.06845371 -0.16267517 -0.35283063
|
|
Pairs 0.17640111 -0.71008239 -1.54011710
|
|
Total 1.24706866 -0.87754422 -0.95166483
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.55689228
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.42836332
|
|
One electron energy -741.10788151
|
|
Two electron energy 287.07734705
|
|
Virial quotient -1.00032411
|
|
Correlation energy -0.95166483
|
|
!RSPT2 STATE 2.1 Energy -247.508557111015
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.28659456
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.26998301
|
|
|
|
!RSPT expec <2.1|H|2.1> -247.339296345421
|
|
|
|
Correlation energy -0.97571158
|
|
!RSPT3 STATE 2.1 Energy -247.532603861154
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 556.10 120.29 117.81 115.63 127.13 15.73 59.37 0.01
|
|
REAL TIME * 577.78 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -247.532603861154
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-247.53260386 -247.79118318 -247.53681173 -247.79136364 -246.55689228
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|