1747 lines
75 KiB
Plaintext
1747 lines
75 KiB
Plaintext
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Working directory : /state/partition3/1196363/molpro.MB24xhrLBe/
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Global scratch directory : /state/partition3/1196363/molpro.MB24xhrLBe/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition3/1196363/molpro.MB24xhrLBe/
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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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***,pyridine, CASPT3(8,8)/aug-cc-pVTZ 1A1,1B1(n,pi*),2B1(pi,3py) calculation adding
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memory,2000,m
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file,2,pyrid_sa3cas8_avtz_b1.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,11,4,8,2
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closed,10,0,7,0
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wf,42,1,0
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wf,42,2,0
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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,42,2,0}
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{RS3,shift=0.3
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wf,42,2,0
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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,42,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,0
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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= 0.08 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(8,8)/aug-cc-pVTZ 1A1,1B1(n,pi*),2B1(pi,3py) calculati
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64 bit serial version DATE: 25-Jan-22 TIME: 15:20:11
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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_sa3cas8_avtz_b1.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(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.95194445 0.17065353 0.24568244
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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(1:3) = -246.84854991 -246.64917256 -246.58677759
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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(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 6.69597850 6.69597850 6.69597850
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -2.21266632 -2.21266632 -2.21266632
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_TRDMX(1:3) = -0.25310932 0.36552501 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00081164
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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 0.02
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REAL TIME * 0.18 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: 15.12 SEC, REAL TIME: 20.07 SEC
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SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 8.61 SEC, REAL TIME: 11.32 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 * 62.10 61.98 0.02
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REAL TIME * 73.31 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: 17 ( 10 0 7 0 )
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Number of active orbitals: 8 ( 1 4 1 2 )
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Number of external orbitals: 366 ( 130 69 111 56 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 480 (1250 determinants, 4900 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2
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Number of states: 2
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Number of CSFs: 420 (1200 determinants, 4900 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: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 2723 ( 17 closed/active, 2077 closed/virtual, 0 active/active, 629 active/virtual )
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Total number of variables: 6373
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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 15 40 0 -246.69483335 -246.69483335 -0.00000000 0.00002393 0.00000000 0.00000001 0.49E-07 9.28
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.48E-08)
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Final energy: -246.69483335
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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 0.99904
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2.1 2.00000 0.00000 4 1 s 1.00065
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3.1 2.00000 0.00000 2 1 s 0.99845
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4.1 2.00000 0.00000 1 1 s 0.99855
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5.1 2.00000 0.00000 2 2 s 0.25023 2 4 s -0.28200 4 2 s 0.53901 6 2 s 0.66340
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8 3 s 0.37432 10 3 s -0.34188
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6.1 2.00000 0.00000 1 2 s 0.56900 2 2 s 0.60708 6 2 s -0.35875
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7.1 2.00000 0.00000 1 2 s -0.48411 2 1 pz 0.36057 4 2 s 0.42798 4 1 pz -0.26842
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4 1 py 0.26862 6 2 s -0.29485 7 1 s -0.29204 10 1 s 0.27203
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8.1 2.00000 0.00000 1 1 pz -0.34614 2 1 pz -0.25189 2 1 py 0.32810 4 1 pz 0.34507
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4 1 py 0.32778 7 1 s 0.36934 8 1 s 0.33772 8 3 s -0.32447
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10 1 s 0.48024
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9.1 2.00000 0.00000 2 2 s 0.31683 2 4 s 0.27064 2 5 s 0.25686 2 1 py 0.43963
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4 2 s -0.30615 4 1 py -0.28962 8 1 s 0.66009 10 1 s -0.46405
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10.1 2.00000 0.00000 1 4 s -0.27520 1 1 pz 0.57244 2 1 pz -0.41383 4 1 pz 0.39267
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7 1 s -0.62809 7 3 s 0.33348 10 1 s 0.29942
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11.1 1.00000 0.00000 2 1 pz 0.26723 4 1 pz -0.28225 6 2 s 0.32864 6 1 pz 0.80498
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1.2 1.00000 0.00000 1 1 px 0.26776 2 1 px 0.40297 4 1 px 0.48324 6 1 px 0.42599
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2.2 1.00000 0.00000 1 1 px -0.48303 2 1 px -0.42413 6 1 px 0.53116
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3.2 1.00000 0.00000 1 1 px 0.55979 4 1 px -0.54334 6 1 px 0.60218
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4.2 1.00000 0.00000 1 1 px -0.62987 2 1 px 0.83967 4 1 px -0.66842 6 1 px 0.46996
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1.3 2.00000 0.00000 4 1 s 1.00050
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2.3 2.00000 0.00000 2 1 s 1.00024
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3.3 2.00000 0.00000 2 2 s 0.60254 4 2 s 0.68376
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4.3 2.00000 0.00000 1 1 py -0.28498 2 2 s -0.55696 4 2 s 0.45522 4 1 pz 0.32875
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6 1 py 0.38709 8 1 s -0.33418 8 3 s 0.29215 10 1 s 0.28879
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5.3 2.00000 0.00000 1 1 py -0.40161 2 1 pz 0.53126 4 1 py 0.37842 4 1 pz -0.45285
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6 1 py -0.42722
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6.3 2.00000 0.00000 2 4 s 0.29776 2 1 py 0.43445 2 1 pz -0.36077 4 4 s 0.27644
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4 1 py 0.42513 4 1 pz 0.39643 8 1 s 0.50613 10 1 s 0.51836
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10 3 s -0.26067
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7.3 2.00000 0.00000 1 1 py -0.44517 2 1 py 0.55559 4 1 py -0.43719 6 1 py 0.30355
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8 1 s 0.51096 10 1 s -0.50610 10 3 s 0.29168
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8.3 1.00000 0.00000 1 3 py -0.33110 1 4 py -1.98257 2 4 s 0.39848 2 5 s 2.91168
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2 3 py -0.31998 2 4 py -2.56823 2 4 pz -1.16695 4 4 py 0.49460
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4 4 pz -1.40934 6 4 py 0.56528 8 4 s 2.88517 10 4 s 1.38763
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1.4 1.00000 0.00000 2 1 px 0.60235 4 1 px 0.62278
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2.4 1.00000 0.00000 2 1 px -0.81089 4 1 px 0.81273
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CI Coefficients of symmetry 1
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=============================
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2 2200 0 20 0.93200822
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2 2200 0 02 -0.14238982
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2 2020 0 20 -0.14082934
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|
2 2bb0 0 aa 0.09005834
|
|
2 2aa0 0 bb 0.09005834
|
|
2 2ab0 0 20 -0.08731297
|
|
2 2ba0 0 20 0.08731297
|
|
2 2ab0 0 ab -0.07609046
|
|
2 2ba0 0 ba -0.07609046
|
|
2 baab 0 20 -0.05984660
|
|
2 abba 0 20 -0.05984660
|
|
2 a20a 0 bb 0.05707195
|
|
2 b20b 0 aa 0.05707195
|
|
2 0220 0 20 -0.05038066
|
|
|
|
Energy: -246.84854991
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2 2200 a b0 -0.00319181 -0.66553875
|
|
2 2200 b a0 0.00319181 0.66553875
|
|
a 22b0 0 20 0.63770920 -0.00275708
|
|
b 22a0 0 20 -0.63770920 0.00275708
|
|
b 2a20 0 20 0.19125435 -0.00174573
|
|
a 2b20 0 20 -0.19125435 0.00174573
|
|
a 22b0 0 02 -0.08814097 0.00032715
|
|
b 22a0 0 02 0.08814097 -0.00032715
|
|
2 2020 a b0 0.00038941 0.08626045
|
|
2 2020 b a0 -0.00038941 -0.08626045
|
|
2 b2b0 a a0 -0.00027299 -0.08077250
|
|
2 a2a0 b b0 -0.00027299 -0.08077250
|
|
a 22a0 0 bb -0.08059155 0.00003441
|
|
b 22b0 0 aa -0.08059155 0.00003441
|
|
a 2abb 0 20 -0.06186630 0.00050564
|
|
b 2baa 0 20 -0.06186630 0.00050564
|
|
a 22b0 0 ab 0.06172893 -0.00043683
|
|
b 22a0 0 ba 0.06172893 -0.00043683
|
|
2 ba00 a 2b -0.00025199 -0.05957689
|
|
2 ab00 b 2a -0.00025199 -0.05957689
|
|
2 2a0b a b0 0.00021231 0.05700534
|
|
2 2b0a b a0 0.00021231 0.05700534
|
|
2 2ba0 a b0 -0.00019451 -0.05613178
|
|
2 2ab0 b a0 -0.00019451 -0.05613178
|
|
a 220b 0 ba 0.05484212 -0.00046697
|
|
b 220a 0 ab 0.05484212 -0.00046697
|
|
2 2b0b a a0 -0.00020668 -0.05454936
|
|
2 2a0a b b0 -0.00020668 -0.05454936
|
|
a 2bab 0 20 0.05415981 -0.00047119
|
|
b 2aba 0 20 0.05415981 -0.00047119
|
|
2 2ab0 a b0 0.00021863 0.05256210
|
|
2 2ba0 b a0 0.00021863 0.05256210
|
|
|
|
Energy: -246.64917256 -246.58677759
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -246.848549906758
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.97493867
|
|
One electron energy -742.88213423
|
|
Two electron energy 289.51160697
|
|
Virial ratio 1.99948825
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.95194449
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.41944308
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -246.649172557289
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.01573342
|
|
One electron energy -742.63042015
|
|
Two electron energy 289.45927024
|
|
Virial ratio 1.99851604
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.17065339
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.43372925
|
|
|
|
Results for state 2.2
|
|
=====================
|
|
!MCSCF STATE 2.2 Energy -246.586777585876
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 245.95493942
|
|
One electron energy -735.26355849
|
|
Two electron energy 282.15480355
|
|
Virial ratio 2.00256892
|
|
|
|
!MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 0.24568267
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.62442217
|
|
|
|
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> -0.951944492125 au = -2.419443082296 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> 0.170653393513 au = 0.433729251885 Debye
|
|
!MCSCF expec <2.2|DMZ|2.2> 0.245682672035 au = 0.624422165590 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMX|1.2> -0.253109332449 au = -0.643297617165 Debye
|
|
!MCSCF trans <1.1|DMX|2.2> 0.365525002854 au = 0.929011036754 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.61446 6 1 s 0.99904
|
|
2.1 2.00000 -11.30769 4 1 s 1.00065
|
|
3.1 2.00000 -11.27741 2 1 s 0.99845
|
|
4.1 2.00000 -11.26394 1 1 s 0.99855
|
|
5.1 2.00000 -1.30089 2 2 s 0.25023 2 4 s -0.28200 4 2 s 0.53901 6 2 s 0.66340
|
|
8 3 s 0.37432 10 3 s -0.34188
|
|
6.1 2.00000 -1.11988 1 2 s 0.56900 2 2 s 0.60708 6 2 s -0.35875
|
|
7.1 2.00000 -0.88872 1 2 s -0.48411 2 1 pz 0.36057 4 2 s 0.42798 4 1 pz -0.26842
|
|
4 1 py 0.26862 6 2 s -0.29485 7 1 s -0.29204 10 1 s 0.27203
|
|
8.1 2.00000 -0.74671 1 1 pz -0.34614 2 1 pz -0.25189 2 1 py 0.32810 4 1 pz 0.34507
|
|
4 1 py 0.32778 7 1 s 0.36934 8 1 s 0.33772 8 3 s -0.32447
|
|
10 1 s 0.48024
|
|
9.1 2.00000 -0.68317 2 2 s 0.31683 2 4 s 0.27064 2 5 s 0.25686 2 1 py 0.43963
|
|
4 2 s -0.30615 4 1 py -0.28962 8 1 s 0.66009 10 1 s -0.46405
|
|
10.1 2.00000 -0.58785 1 4 s -0.27520 1 1 pz 0.57244 2 1 pz -0.41383 4 1 pz 0.39267
|
|
7 1 s -0.62809 7 3 s 0.33348 10 1 s 0.29942
|
|
11.1 1.66525 -0.41265 2 1 pz 0.26723 4 1 pz -0.28225 6 2 s 0.32864 6 1 pz 0.80498
|
|
1.2 1.95089 -0.57076 2 1 px 0.34321 4 1 px 0.49548 6 1 px 0.50118
|
|
2.2 1.88904 -0.41021 1 1 px -0.51159 2 1 px -0.47148 6 1 px 0.47560
|
|
3.2 0.43027 0.03198 1 1 px 0.59696 2 1 px -0.30774 4 1 px -0.50868 6 1 px 0.55989
|
|
4.2 0.04818 0.35481 1 1 px -0.59243 2 1 px 0.82123 4 1 px -0.70374 6 1 px 0.50620
|
|
1.3 2.00000 -11.30771 4 1 s 1.00050
|
|
2.3 2.00000 -11.27736 2 1 s 1.00024
|
|
3.3 2.00000 -1.06845 2 2 s 0.60254 4 2 s 0.68376
|
|
4.3 2.00000 -0.89155 1 1 py -0.28498 2 2 s -0.55696 4 2 s 0.45522 4 1 pz 0.32875
|
|
6 1 py 0.38709 8 1 s -0.33418 8 3 s 0.29215 10 1 s 0.28879
|
|
5.3 2.00000 -0.69554 1 1 py -0.40161 2 1 pz 0.53126 4 1 py 0.37842 4 1 pz -0.45285
|
|
6 1 py -0.42722
|
|
6.3 2.00000 -0.63168 2 4 s 0.29776 2 1 py 0.43445 2 1 pz -0.36077 4 4 s 0.27644
|
|
4 1 py 0.42513 4 1 pz 0.39643 8 1 s 0.50613 10 1 s 0.51836
|
|
10 3 s -0.26067
|
|
7.3 2.00000 -0.55041 1 1 py -0.44517 2 1 py 0.55559 4 1 py -0.43719 6 1 py 0.30355
|
|
8 1 s 0.51096 10 1 s -0.50610 10 3 s 0.29168
|
|
8.3 0.33333 0.02549 1 3 py -0.33110 1 4 py -1.98257 2 4 s 0.39848 2 5 s 2.91168
|
|
2 3 py -0.31998 2 4 py -2.56823 2 4 pz -1.16695 4 4 py 0.49460
|
|
4 4 pz -1.40934 6 4 py 0.56528 8 4 s 2.88517 10 4 s 1.38763
|
|
1.4 1.60114 -0.33500 2 1 px 0.60497 4 1 px 0.62014
|
|
2.4 0.08190 0.12965 2 1 px -0.80894 4 1 px 0.81474
|
|
|
|
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
|
|
=============================
|
|
|
|
2 2200 0 20 0.93024806
|
|
2 2200 0 02 -0.14237769
|
|
2 2020 0 20 -0.13557195
|
|
2 2bb0 0 aa 0.08807880
|
|
2 2aa0 0 bb 0.08807880
|
|
2 2ab0 0 20 -0.08745773
|
|
2 2ba0 0 20 0.08745773
|
|
2 2ab0 0 ab -0.07496487
|
|
2 2ba0 0 ba -0.07496487
|
|
2 baab 0 20 -0.05613250
|
|
2 abba 0 20 -0.05613250
|
|
2 a20a 0 bb 0.05563407
|
|
2 b20b 0 aa 0.05563407
|
|
2 0220 0 20 -0.05458107
|
|
|
|
Energy: -246.84854991
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2 2200 a b0 -0.00318741 -0.66433067
|
|
2 2200 b a0 0.00318741 0.66433067
|
|
a 22b0 0 20 0.63715795 -0.00286911
|
|
b 22a0 0 20 -0.63715795 0.00286911
|
|
b 2a20 0 20 0.18906478 -0.00178560
|
|
a 2b20 0 20 -0.18906478 0.00178560
|
|
a 22b0 0 02 -0.08720749 0.00032920
|
|
b 22a0 0 02 0.08720749 -0.00032920
|
|
2 2020 a b0 0.00038450 0.08369891
|
|
2 2020 b a0 -0.00038450 -0.08369891
|
|
2 b2b0 a a0 -0.00027239 -0.07940186
|
|
2 a2a0 b b0 -0.00027239 -0.07940186
|
|
a 22a0 0 bb -0.07877844 0.00002283
|
|
b 22b0 0 aa -0.07877844 0.00002283
|
|
2 a2b0 a b0 0.00024327 0.06729504
|
|
2 b2a0 b a0 0.00024327 0.06729504
|
|
a 22b0 0 ab 0.06579428 -0.00046596
|
|
b 22a0 0 ba 0.06579428 -0.00046596
|
|
2 2ba0 a b0 -0.00021805 -0.06193850
|
|
2 2ab0 b a0 -0.00021805 -0.06193850
|
|
a 2abb 0 20 -0.06143244 0.00049080
|
|
b 2baa 0 20 -0.06143244 0.00049080
|
|
2 2a0b a b0 0.00022531 0.05976661
|
|
2 2b0a b a0 0.00022531 0.05976661
|
|
a 220b 0 ba 0.05637476 -0.00044867
|
|
b 220a 0 ab 0.05637476 -0.00044867
|
|
2 2b0b a a0 -0.00020647 -0.05396355
|
|
2 2a0a b b0 -0.00020647 -0.05396355
|
|
2 ba00 a 2b -0.00022184 -0.05238332
|
|
2 ab00 b 2a -0.00022184 -0.05238332
|
|
|
|
Energy: -246.64917256 -246.58677759
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.89 500 700 610 900 950 970 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 * 79.38 17.28 61.98 0.02
|
|
REAL TIME * 91.94 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 318 conf 480 CSFs
|
|
N elec internal: 64027 conf 188412 CSFs
|
|
N-1 el internal: 74705 conf 372744 CSFs
|
|
N-2 el internal: 32024 conf 231664 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 366 ( 130 69 111 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 6.63 sec, npass= 1 Memory used: 7.93 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.84854991
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.84D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 372744
|
|
|
|
Number of internal configurations: 47720
|
|
Number of singly external configurations: 33086840
|
|
Number of doubly external configurations: 6131816
|
|
Total number of contracted configurations: 39266376
|
|
Total number of uncontracted configurations: 4180234960
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.40D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35622827
|
|
Zeroth-order valence energy: -20.21154046
|
|
Zeroth-order total energy: -122.04579138
|
|
First-order energy: -124.80275853
|
|
|
|
Diagonal Coupling coefficients finished. Storage:27582290 words, CPU-Time: 1.67 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1689157 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 1.06785429 -0.02035629 -246.86890619 -0.02035629 -0.85997728 0.68D-01 0.17D+00 25.68
|
|
2 1 1 1.24014728 -0.92061074 -247.76916064 -0.90025445 0.00329140 0.32D-03 0.29D-03 108.80
|
|
3 1 1 1.23381251 -0.91996733 -247.76851724 0.00064340 -0.00077307 0.41D-05 0.14D-05 192.36
|
|
4 1 1 1.23410859 -0.92006531 -247.76861521 -0.00009797 0.00004401 0.63D-07 0.20D-07 276.75
|
|
5 1 1 1.23409438 -0.92006115 -247.76861106 0.00000416 -0.00000646 0.13D-08 0.28D-09 361.46
|
|
6 1 1 1.23409616 -0.92006168 -247.76861159 -0.00000053 0.00000056 0.32D-10 0.58D-11 446.73
|
|
7 1 1 1.23409602 -0.92006164 -247.76861155 0.00000004 -0.00000008 0.85D-12 0.13D-12 533.26
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23409602 -0.84983283 -247.69838274
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00447799 0.00209616
|
|
Space S -0.15783736 0.06435214
|
|
Space P -0.68751748 0.16764773
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.1%
|
|
S 5.5% 4.2%
|
|
P 0.1% 85.0% 0.3%
|
|
|
|
Initialization: 2.1%
|
|
Other: 0.7%
|
|
|
|
Total CPU: 533.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00209616 gnorms= 0.06435214 gnormp= 0.16764773 gnorm= 1.23409602
|
|
ecorri= -0.00447799 ecorrs= -0.15783736 ecorrp= -0.68751748 ecorr= -0.92006164
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220022222020 0.9302479
|
|
22222222//0222220\\ 0.1525580
|
|
2222222220022222002 -0.1423783
|
|
2222222202022222020 -0.1355713
|
|
22222222/\022222020 -0.1236843
|
|
2222222/20/222220\\ 0.0963608
|
|
2222222/\/\22222020 0.0933549
|
|
2222222/2\022222020 -0.0621682
|
|
22222222/\0222220/\ -0.0618500
|
|
2222222/2/0222220\\ 0.0545934
|
|
2222222022022222020 -0.0545811
|
|
|
|
|
|
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 0.00209616 -0.00447799 0.91036555
|
|
Singles 0.06435214 -0.15783737 -0.34176157
|
|
Pairs 0.16764773 -0.68751748 -1.48866562
|
|
Total 1.23409602 -0.84983284 -0.92006164
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.84854991
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.28153274
|
|
One electron energy -741.89079669
|
|
Two electron energy 287.60020779
|
|
Virial quotient -1.00196973
|
|
Correlation energy -0.92006164
|
|
!RSPT2 STATE 1.1 Energy -247.768611548005
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.87081354
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.21324227
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.611547938538
|
|
|
|
Correlation energy -0.94161286
|
|
!RSPT3 STATE 1.1 Energy -247.790162768199
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.89 500 700 610 900 950 970 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 * 1947.26 1867.88 17.28 61.98 0.02
|
|
REAL TIME * 1976.41 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: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 252 conf 420 CSFs
|
|
N elec internal: 62575 conf 186135 CSFs
|
|
N-1 el internal: 67907 conf 364153 CSFs
|
|
N-2 el internal: 26513 conf 225643 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 366 ( 130 69 111 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.64917256
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 364153
|
|
|
|
Number of internal configurations: 46648
|
|
Number of singly external configurations: 32361588
|
|
Number of doubly external configurations: 6131816
|
|
Total number of contracted configurations: 38540052
|
|
Total number of uncontracted configurations: 4072035002
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.66D-01 FXMAX= 0.32D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35622827
|
|
Zeroth-order valence energy: -19.69749710
|
|
Zeroth-order total energy: -121.53174802
|
|
First-order energy: -125.11742454
|
|
|
|
Diagonal Coupling coefficients finished. Storage:26357007 words, CPU-Time: 1.61 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1637343 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 1.07936843 -0.02381053 -246.67298309 -0.02381053 -0.87363110 0.79D-01 0.18D+00 17.23
|
|
2 1 1 1.25637158 -0.94236108 -247.59153364 -0.91855055 0.00273028 0.73D-03 0.37D-03 99.78
|
|
3 1 1 1.25038583 -0.94254764 -247.59172019 -0.00018656 -0.00128471 0.25D-04 0.35D-05 183.30
|
|
4 1 1 1.25076731 -0.94269243 -247.59186499 -0.00014480 0.00008719 0.12D-05 0.14D-06 266.44
|
|
5 1 1 1.25077192 -0.94269493 -247.59186749 -0.00000250 -0.00002507 0.14D-06 0.59D-08 347.81
|
|
6 1 1 1.25077338 -0.94269545 -247.59186801 -0.00000052 0.00000304 0.11D-07 0.70D-09 433.02
|
|
7 1 1 1.25077527 -0.94269601 -247.59186857 -0.00000056 -0.00000108 0.17D-08 0.47D-10 520.07
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.25077527 -0.86746343 -247.51663599
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00761464 0.00533549
|
|
Space S -0.17382221 0.07617640
|
|
Space P -0.68602659 0.16926338
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.2%
|
|
S 5.5% 4.4%
|
|
P 0.1% 86.3% 0.3%
|
|
|
|
Initialization: 0.5%
|
|
Other: 0.7%
|
|
|
|
Total CPU: 520.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00533549 gnorms= 0.07617640 gnormp= 0.16926338 gnorm= 1.25077527
|
|
ecorri= -0.00761464 ecorrs= -0.17382221 ecorrp= -0.68602659 ecorr= -0.94269601
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/22\022222020 0.9010774
|
|
222222/2\2022222020 -0.2673782
|
|
222222/22/0222220\\ -0.1364479
|
|
222222/22\022222002 -0.1233293
|
|
222222/2/\\22222020 -0.1064042
|
|
222222/\2/\22222020 -0.0751962
|
|
222222/220\222220/\ -0.0748440
|
|
222222//2\/222220\\ -0.0744803
|
|
222222/2/20222220\\ 0.0671148
|
|
222222/220/222220\\ -0.0656553
|
|
222222/220\22222020 0.0654688
|
|
222222/22\0222220/\ 0.0528104
|
|
222222/\20022222022 -0.0508713
|
|
222222/202\22222020 -0.0502418
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00533549 -0.00761465 0.92614612
|
|
Singles 0.07617640 -0.17382234 -0.37779475
|
|
Pairs 0.16926338 -0.68602661 -1.49104738
|
|
Total 1.25077527 -0.86746360 -0.94269601
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.64917256
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.38181701
|
|
One electron energy -741.63700785
|
|
Two electron energy 287.52316193
|
|
Virial quotient -1.00084910
|
|
Correlation energy -0.94269601
|
|
!RSPT2 STATE 1.2 Energy -247.591868571327
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.08462724
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.21508691
|
|
|
|
!RSPT expec <1.2|H|1.2> -247.410577803838
|
|
|
|
Correlation energy -0.95234701
|
|
!RSPT3 STATE 1.2 Energy -247.601519571376
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.89 500 700 610 900 950 970 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 * 3788.94 1841.68 1867.88 17.28 61.98 0.02
|
|
REAL TIME * 3828.93 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: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 252 conf 420 CSFs
|
|
N elec internal: 62575 conf 186135 CSFs
|
|
N-1 el internal: 67907 conf 364153 CSFs
|
|
N-2 el internal: 26513 conf 225643 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 366 ( 130 69 111 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.58677759
|
|
1 -246.64917256
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 364153
|
|
|
|
Number of internal configurations: 46648
|
|
Number of singly external configurations: 32361588
|
|
Number of doubly external configurations: 6131816
|
|
Total number of contracted configurations: 38540052
|
|
Total number of uncontracted configurations: 4072035002
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.37D-01 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35622827
|
|
Zeroth-order valence energy: -24.55571525
|
|
Zeroth-order total energy: -126.38996617
|
|
First-order energy: -120.19681141
|
|
|
|
Diagonal Coupling coefficients finished. Storage:26357007 words, CPU-Time: 1.94 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1637343 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 1.07531435 -0.02259430 -246.60937189 -0.02259430 -0.81333378 0.75D-01 0.15D+00 35.16
|
|
2 1 2 1.23089286 -0.90217714 -247.48895472 -0.87958283 -0.00175573 0.30D-03 0.25D-03 139.40
|
|
3 1 2 1.23837130 -0.90577945 -247.49255704 -0.00360231 -0.00054103 0.30D-05 0.15D-05 246.90
|
|
4 1 2 1.23887792 -0.90594013 -247.49271772 -0.00016068 -0.00001209 0.96D-07 0.18D-07 351.34
|
|
5 1 2 1.23890320 -0.90594785 -247.49272544 -0.00000772 -0.00000419 0.29D-08 0.70D-09 442.62
|
|
6 1 2 1.23890671 -0.90594891 -247.49272649 -0.00000105 -0.00000015 0.24D-09 0.25D-10 556.53
|
|
7 1 2 1.23890709 -0.90594902 -247.49272661 -0.00000011 -0.00000006 0.11D-10 0.21D-11 660.28
|
|
8 1 2 1.23890717 -0.90594904 -247.49272663 -0.00000002 -0.00000000 0.11D-11 0.99D-13 764.34
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.23890717 -0.83427689 -247.42105448
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00681789 0.00331133
|
|
Space S -0.17368034 0.07620879
|
|
Space P -0.65377866 0.15938704
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.7%
|
|
S 4.7% 3.8%
|
|
P 0.1% 86.3% 0.3%
|
|
|
|
Initialization: 0.4%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 764.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00331133 gnorms= 0.07620879 gnormp= 0.15938704 gnorm= 1.23890717
|
|
ecorri= -0.00681789 ecorrs= -0.17368034 ecorrp= -0.65377866 ecorr= -0.90594904
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220022222/\0 0.9395055
|
|
2222222/2/022222\\0 0.1375284
|
|
2222222202022222/\0 -0.1183681
|
|
22222222/\022222/\0 -0.1066723
|
|
22222222/0/22222\\0 0.0934674
|
|
2222222/\/\22222/\0 0.0919013
|
|
2222222/\0022222/2\ -0.0774161
|
|
22222222//022222\0\ 0.0736472
|
|
2222222022022222/\0 -0.0659116
|
|
22222222/0\22222/\0 -0.0655694
|
|
2222222200022222/2\ -0.0605698
|
|
2222222/2\022222/\0 -0.0551881
|
|
2222222200022222/\2 -0.0550083
|
|
22222222/\022222/0\ -0.0518965
|
|
2222222/20/22222\0\ 0.0503982
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00331133 -0.00681789 0.89114178
|
|
Singles 0.07620879 -0.17368033 -0.37720219
|
|
Pairs 0.15938704 -0.65377863 -1.41988864
|
|
Total 1.23890717 -0.83427686 -0.90594904
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.58677759
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.85808201
|
|
One electron energy -735.89921332
|
|
Two electron energy 281.88450934
|
|
Virial quotient -1.00257089
|
|
Correlation energy -0.90594904
|
|
!RSPT2 STATE 2.2 Energy -247.492726627484
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 0.26596602
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.67597391
|
|
|
|
!RSPT expec <2.2|H|2.2> -247.338704909214
|
|
|
|
Correlation energy -0.93156816
|
|
!RSPT3 STATE 2.2 Energy -247.518345741589
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.89 500 700 610 900 950 970 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 * 5946.47 2157.53 1841.68 1867.88 17.28 61.98 0.02
|
|
REAL TIME * 6002.85 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 318 conf 480 CSFs
|
|
N elec internal: 64027 conf 188412 CSFs
|
|
N-1 el internal: 74705 conf 372744 CSFs
|
|
N-2 el internal: 32024 conf 231664 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 366 ( 130 69 111 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 -246.84854991
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.84D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 372744
|
|
|
|
Number of internal configurations: 47720
|
|
Number of singly external configurations: 33086840
|
|
Number of doubly external configurations: 6131816
|
|
Total number of contracted configurations: 39266376
|
|
Total number of uncontracted configurations: 4180234960
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.40D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35622827
|
|
Zeroth-order valence energy: -12.83407201
|
|
Zeroth-order total energy: -114.66832293
|
|
First-order energy: -132.18022698
|
|
|
|
Diagonal Coupling coefficients finished. Storage:27582290 words, CPU-Time: 2.23 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1689157 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 1.06271805 -0.01881541 -246.86736532 -0.01881541 -0.85392185 0.63D-01 0.17D+00 18.83
|
|
2 1 1 1.23472715 -0.91353389 -247.76208379 -0.89471847 0.00290230 0.22D-03 0.26D-03 109.07
|
|
3 1 1 1.22851134 -0.91281037 -247.76136028 0.00072352 -0.00069224 0.26D-05 0.10D-05 214.75
|
|
4 1 1 1.22878434 -0.91289929 -247.76144919 -0.00008892 0.00003460 0.24D-07 0.13D-07 312.35
|
|
5 1 1 1.22877271 -0.91289586 -247.76144577 0.00000342 -0.00000501 0.37D-09 0.12D-09 398.43
|
|
6 1 1 1.22877401 -0.91289625 -247.76144616 -0.00000039 0.00000036 0.57D-11 0.20D-11 512.88
|
|
7 1 1 1.22877393 -0.91289623 -247.76144613 0.00000002 -0.00000005 0.11D-12 0.28D-13 602.01
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22877393 -0.84426405 -247.69281395
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00435753 0.00196828
|
|
Space S -0.15365716 0.06003121
|
|
Space P -0.68624936 0.16677444
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.1%
|
|
S 5.2% 4.0%
|
|
P 0.1% 87.1% 0.3%
|
|
|
|
Initialization: 0.5%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 602.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00196828 gnorms= 0.06003121 gnormp= 0.16677444 gnorm= 1.22877393
|
|
ecorri= -0.00435753 ecorrs= -0.15365716 ecorrp= -0.68624936 ecorr= -0.91289623
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220022222020 0.9302479
|
|
22222222//0222220\\ 0.1525580
|
|
2222222220022222002 -0.1423783
|
|
2222222202022222020 -0.1355713
|
|
22222222/\022222020 -0.1236843
|
|
2222222/20/222220\\ 0.0963608
|
|
2222222/\/\22222020 0.0933549
|
|
2222222/2\022222020 -0.0621682
|
|
22222222/\0222220/\ -0.0618500
|
|
2222222/2/0222220\\ 0.0545934
|
|
2222222022022222020 -0.0545811
|
|
|
|
|
|
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 0.00196828 -0.00435753 0.90347270
|
|
Singles 0.06003121 -0.15365716 -0.33229661
|
|
Pairs 0.16677444 -0.68624936 -1.48407231
|
|
Total 1.22877393 -0.84426405 -0.91289623
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.84854991
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.31692201
|
|
One electron energy -742.00174322
|
|
Two electron energy 287.71831974
|
|
Virial quotient -1.00179739
|
|
Correlation energy -0.91289623
|
|
!RSPT2 STATE 1.1 Energy -247.761446132882
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.88571872
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.25112497
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.614654056597
|
|
|
|
Correlation energy -0.94136882
|
|
!RSPT3 STATE 1.1 Energy -247.789918723792
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.89 500 700 610 900 950 970 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 * 7998.00 2051.53 2157.53 1841.68 1867.88 17.28 61.98 0.02
|
|
REAL TIME * 8068.47 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: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 252 conf 420 CSFs
|
|
N elec internal: 62575 conf 186135 CSFs
|
|
N-1 el internal: 67907 conf 364153 CSFs
|
|
N-2 el internal: 26513 conf 225643 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 366 ( 130 69 111 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.64917256
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 364153
|
|
|
|
Number of internal configurations: 46648
|
|
Number of singly external configurations: 32361588
|
|
Number of doubly external configurations: 6131816
|
|
Total number of contracted configurations: 38540052
|
|
Total number of uncontracted configurations: 4072035002
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.66D-01 FXMAX= 0.32D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35622827
|
|
Zeroth-order valence energy: -12.54829600
|
|
Zeroth-order total energy: -114.38254692
|
|
First-order energy: -132.26662564
|
|
|
|
Diagonal Coupling coefficients finished. Storage:26357007 words, CPU-Time: 2.62 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1637343 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 1.06675869 -0.02002761 -246.66920016 -0.02002761 -0.85835122 0.67D-01 0.17D+00 21.78
|
|
2 1 1 1.24106236 -0.92301991 -247.57219247 -0.90299230 0.00195918 0.42D-03 0.31D-03 130.44
|
|
3 1 1 1.23484802 -0.92276936 -247.57194192 0.00025054 -0.00098268 0.72D-05 0.20D-05 222.21
|
|
4 1 1 1.23522793 -0.92289959 -247.57207215 -0.00013023 0.00004830 0.16D-06 0.38D-07 326.26
|
|
5 1 1 1.23521299 -0.92289539 -247.57206795 0.00000420 -0.00001196 0.47D-08 0.78D-09 426.52
|
|
6 1 1 1.23521587 -0.92289627 -247.57206883 -0.00000088 0.00000103 0.17D-09 0.24D-10 528.03
|
|
7 1 1 1.23521575 -0.92289623 -247.57206878 0.00000004 -0.00000023 0.70D-11 0.78D-12 625.42
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23521575 -0.85233150 -247.50150406
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00670730 0.00391222
|
|
Space S -0.16386254 0.06486597
|
|
Space P -0.68176166 0.16643756
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.3%
|
|
S 4.8% 4.0%
|
|
P 0.2% 87.1% 0.3%
|
|
|
|
Initialization: 0.6%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 625.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00391222 gnorms= 0.06486597 gnormp= 0.16643756 gnorm= 1.23521575
|
|
ecorri= -0.00670730 ecorrs= -0.16386254 ecorrp= -0.68176166 ecorr= -0.92289623
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/22\022222020 0.9010774
|
|
222222/2\2022222020 -0.2673782
|
|
222222/22/0222220\\ -0.1364479
|
|
222222/22\022222002 -0.1233293
|
|
222222/2/\\22222020 -0.1064042
|
|
222222/\2/\22222020 -0.0751962
|
|
222222/220\222220/\ -0.0748440
|
|
222222//2\/222220\\ -0.0744803
|
|
222222/2/20222220\\ 0.0671148
|
|
222222/220/222220\\ -0.0656553
|
|
222222/220\22222020 0.0654688
|
|
222222/22\0222220/\ 0.0528104
|
|
222222/\20022222022 -0.0508713
|
|
222222/202\22222020 -0.0502418
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00391222 -0.00670730 0.90837105
|
|
Singles 0.06486597 -0.16386256 -0.35485753
|
|
Pairs 0.16643756 -0.68176167 -1.47640974
|
|
Total 1.23521575 -0.85233153 -0.92289623
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.64917256
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.40667899
|
|
One electron energy -741.76046323
|
|
Two electron energy 287.66641709
|
|
Virial quotient -1.00066849
|
|
Correlation energy -0.92289623
|
|
!RSPT2 STATE 1.2 Energy -247.572068784979
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.09767848
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.24825766
|
|
|
|
!RSPT expec <1.2|H|1.2> -247.418567852204
|
|
|
|
Correlation energy -0.95036924
|
|
!RSPT3 STATE 1.2 Energy -247.599541797141
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.89 500 700 610 900 950 970 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 RS3 MULTI INT RESTART
|
|
CPU TIMES * 10009.49 2011.49 2051.53 2157.53 1841.68 1867.88 17.28 61.98 0.02
|
|
REAL TIME * 10094.98 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: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 252 conf 420 CSFs
|
|
N elec internal: 62575 conf 186135 CSFs
|
|
N-1 el internal: 67907 conf 364153 CSFs
|
|
N-2 el internal: 26513 conf 225643 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 366 ( 130 69 111 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.58677759
|
|
1 -246.64917256
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 364153
|
|
|
|
Number of internal configurations: 46648
|
|
Number of singly external configurations: 32361588
|
|
Number of doubly external configurations: 6131816
|
|
Total number of contracted configurations: 38540052
|
|
Total number of uncontracted configurations: 4072035002
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.37D-01 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35622827
|
|
Zeroth-order valence energy: -17.39018069
|
|
Zeroth-order total energy: -119.22443161
|
|
First-order energy: -127.36234598
|
|
|
|
Diagonal Coupling coefficients finished. Storage:26357007 words, CPU-Time: 2.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1637343 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 1.06547211 -0.01964163 -246.60641922 -0.01964163 -0.80277153 0.65D-01 0.15D+00 33.28
|
|
2 1 2 1.21912792 -0.88807054 -247.47484812 -0.86842890 -0.00173999 0.22D-03 0.23D-03 142.66
|
|
3 1 2 1.22649005 -0.89150947 -247.47828705 -0.00343893 -0.00044828 0.14D-05 0.11D-05 234.67
|
|
4 1 2 1.22696095 -0.89165711 -247.47843469 -0.00014764 -0.00001155 0.22D-07 0.76D-08 327.67
|
|
5 1 2 1.22698292 -0.89166376 -247.47844135 -0.00000665 -0.00000273 0.29D-09 0.14D-09 411.45
|
|
6 1 2 1.22698539 -0.89166450 -247.47844209 -0.00000074 -0.00000009 0.66D-11 0.21D-11 499.11
|
|
7 1 2 1.22698559 -0.89166456 -247.47844215 -0.00000006 -0.00000002 0.13D-12 0.49D-13 586.79
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.22698559 -0.82356888 -247.41034647
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00651434 0.00294472
|
|
Space S -0.16560170 0.06650723
|
|
Space P -0.65145284 0.15753364
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.6%
|
|
S 4.9% 3.9%
|
|
P 0.1% 85.0% 0.3%
|
|
|
|
Initialization: 0.5%
|
|
Other: 0.7%
|
|
|
|
Total CPU: 586.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00294472 gnorms= 0.06650723 gnormp= 0.15753364 gnorm= 1.22698559
|
|
ecorri= -0.00651434 ecorrs= -0.16560170 ecorrp= -0.65145284 ecorr= -0.89166456
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220022222/\0 0.9395055
|
|
2222222/2/022222\\0 0.1375284
|
|
2222222202022222/\0 -0.1183681
|
|
22222222/\022222/\0 -0.1066723
|
|
22222222/0/22222\\0 0.0934674
|
|
2222222/\/\22222/\0 0.0919013
|
|
2222222/\0022222/2\ -0.0774161
|
|
22222222//022222\0\ 0.0736472
|
|
2222222022022222/\0 -0.0659116
|
|
22222222/0\22222/\0 -0.0655694
|
|
2222222200022222/2\ -0.0605698
|
|
2222222/2\022222/\0 -0.0551881
|
|
2222222200022222/\2 -0.0550083
|
|
22222222/\022222/0\ -0.0518965
|
|
2222222/20/22222\0\ 0.0503982
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00294472 -0.00651434 0.87755858
|
|
Singles 0.06650723 -0.16560170 -0.35858850
|
|
Pairs 0.15753364 -0.65145281 -1.41063464
|
|
Total 1.22698559 -0.82356885 -0.89166456
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.58677759
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.79905358
|
|
One electron energy -735.73145913
|
|
Two electron energy 281.73103963
|
|
Virial quotient -1.00275280
|
|
Correlation energy -0.89166456
|
|
!RSPT2 STATE 2.2 Energy -247.478442146208
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 0.26521054
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.67405380
|
|
|
|
!RSPT expec <2.2|H|2.2> -247.343462194033
|
|
|
|
Correlation energy -0.92844113
|
|
!RSPT3 STATE 2.2 Energy -247.515218713751
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.89 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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|
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
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|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 11949.86 1940.37 2011.49 2051.53 2157.53 1841.68 1867.88 17.28 61.98 0.02
|
|
REAL TIME * 12047.97 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -247.515218713751
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-247.51521871 -247.59954180 -247.78991872 -247.51834574 -247.60151957 -247.79016277 -246.58677759
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|
**********************************************************************************************************************************
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|
Molpro calculation terminated
|