1759 lines
76 KiB
Plaintext
1759 lines
76 KiB
Plaintext
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Working directory : /state/partition1/1196379/molpro.G4fxLUHidz/
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Global scratch directory : /state/partition1/1196379/molpro.G4fxLUHidz/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196379/molpro.G4fxLUHidz/
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id : irsamc
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Nodes nprocs
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compute-13-1.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 1A1,1A2(n,pi*),2A2(pi,3s) calculation adding 3
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memory,2000,m
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file,2,pyrid_sa3cas8_avtz_a2.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,12,4,7,2
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closed,10,0,7,0
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wf,42,1,0
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wf,42,4,0
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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,42,4,0}
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{RS3,shift=0.3
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wf,42,4,0
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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,42,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,4,0
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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 1A1,1A2(n,pi*),2A2(pi,3s) calculatio
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64 bit serial version DATE: 25-Jan-22 TIME: 15:52:55
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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_a2.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) = -0.99509240 0.31421285 1.31676003
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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) = -246.84735269 -246.61591282 -246.60487963
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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) = 6.58410429 6.58410429 6.58410429
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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) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 0.01240559
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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 * 0.18 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: 14.97 SEC, REAL TIME: 19.58 SEC
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SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 7.80 SEC, REAL TIME: 10.26 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 * 59.82 59.69 0.01
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REAL TIME * 70.06 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 ( 2 4 0 2 )
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Number of external orbitals: 366 ( 129 69 112 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: 492 (1284 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=4
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Number of states: 2
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Number of CSFs: 408 (1184 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: 2740 ( 20 closed/active, 2074 closed/virtual, 0 active/active, 646 active/virtual )
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Total number of variables: 6392
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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 14 40 0 -246.68938171 -246.68938171 -0.00000000 0.00003132 0.00000001 0.00000002 0.34E-06 8.65
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.92E-08)
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Final energy: -246.68938171
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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 0.99910
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2.1 2.00000 0.00000 4 1 s 1.00070
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3.1 2.00000 0.00000 1 1 s 0.96842 2 1 s 0.25276
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4.1 2.00000 0.00000 1 1 s -0.25222 2 1 s 0.96816
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5.1 2.00000 0.00000 2 4 s -0.27789 4 2 s 0.53613 6 2 s 0.67301 8 3 s 0.37122
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10 3 s -0.33872
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6.1 2.00000 0.00000 1 2 s 0.57434 2 2 s 0.60927 6 2 s -0.34833
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7.1 2.00000 0.00000 1 2 s -0.48661 2 1 pz 0.36082 4 2 s 0.43197 4 1 pz -0.26923
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4 1 py 0.26691 6 2 s -0.29388 7 1 s -0.29508 10 1 s 0.27314
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8.1 2.00000 0.00000 1 1 pz -0.34568 2 1 py 0.31266 4 1 pz 0.34252 4 1 py 0.34005
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7 1 s 0.37002 8 1 s 0.31712 8 3 s -0.31917 10 1 s 0.49352
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9.1 2.00000 0.00000 2 2 s 0.31640 2 4 s 0.26888 2 5 s 0.25259 2 1 py 0.44872
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4 2 s -0.29985 4 1 py -0.27759 8 1 s 0.67066 10 1 s -0.44940
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10.1 2.00000 0.00000 1 4 s -0.27715 1 1 pz 0.57813 2 1 pz -0.40445 4 1 pz 0.38326
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7 1 s -0.62753 7 3 s 0.33656 10 1 s 0.28938
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11.1 1.00000 0.00000 2 1 pz 0.28043 4 1 pz -0.29871 6 2 s 0.33617 6 1 pz 0.80080
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12.1 1.00000 0.00000 1 4 s 0.28147 1 5 s 0.83858 1 3 pz -0.33806 1 4 pz -0.29274
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1 3 d0 0.30591 2 4 s 0.62647 2 5 s 0.58751 2 3 pz -0.25965
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2 4 py 0.46151 4 4 s 0.44880 4 5 s 0.75957 4 3 pz 0.28420
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4 3 py 0.28735 4 4 pz 0.25214 6 5 s 0.32290 7 3 s -1.14706
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7 4 s -0.77180 8 4 s -1.04533 10 3 s -1.03475 10 4 s -0.59878
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1.2 1.00000 0.00000 1 1 px 0.36500 2 1 px 0.46732 4 1 px 0.42007 6 1 px 0.33789
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2.2 1.00000 0.00000 1 1 px -0.42299 2 1 px -0.34904 4 1 px 0.32146 6 1 px 0.59240
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3.2 1.00000 0.00000 1 1 px 0.49255 4 1 px -0.68841 6 1 px 0.73356
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4.2 1.00000 0.00000 1 1 px -0.70423 2 1 px 0.88873 4 1 px -0.53772 6 1 px 0.38474
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1.3 2.00000 0.00000 4 1 s 1.00055
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2.3 2.00000 0.00000 2 1 s 1.00030
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3.3 2.00000 0.00000 2 2 s 0.59148 4 2 s 0.69012
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4.3 2.00000 0.00000 1 1 py -0.28628 2 2 s -0.56390 4 2 s 0.43826 4 1 pz 0.33567
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6 1 py 0.39658 8 1 s -0.33207 8 3 s 0.29091 10 1 s 0.27999
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5.3 2.00000 0.00000 1 1 py -0.40621 2 1 pz 0.52079 4 1 py 0.38927 4 1 pz -0.43641
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6 1 py -0.43241
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6.3 2.00000 0.00000 2 4 s 0.28896 2 1 py 0.41323 2 1 pz -0.37408 4 4 s 0.27905
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4 1 py 0.42517 4 1 pz 0.40833 8 1 s 0.49676 10 1 s 0.52730
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10 3 s -0.26721
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7.3 2.00000 0.00000 1 1 py -0.45519 2 1 py 0.56559 4 1 py -0.41735 6 1 py 0.29641
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8 1 s 0.52329 10 1 s -0.49303 10 3 s 0.27874
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1.4 1.00000 0.00000 2 1 px 0.59088 4 1 px 0.62770
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2.4 1.00000 0.00000 2 1 px -0.69294 4 1 px 0.68937
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CI Coefficients of symmetry 1
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=============================
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|
|
20 2200 20 0.93295843
|
|
20 2200 02 -0.14396399
|
|
20 2020 20 -0.14210596
|
|
20 2bb0 aa 0.08978462
|
|
20 2aa0 bb 0.08978462
|
|
20 2ba0 20 0.07815603
|
|
20 2ab0 20 -0.07815603
|
|
20 2ba0 ba -0.07307044
|
|
20 2ab0 ab -0.07307044
|
|
20 a20a bb 0.05819286
|
|
20 b20b aa 0.05819286
|
|
20 abba 20 -0.05682360
|
|
20 baab 20 -0.05682360
|
|
|
|
Energy: -246.84735269
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2a 2200 b0 -0.00664854 -0.66610654
|
|
2b 2200 a0 0.00664854 0.66610654
|
|
b0 2200 2a -0.64424661 0.00615312
|
|
a0 2200 2b 0.64424661 -0.00615312
|
|
a0 2220 b0 0.11754621 -0.00183995
|
|
b0 2220 a0 -0.11754621 0.00183995
|
|
a0 2ba0 2b -0.10947045 0.00109001
|
|
b0 2ab0 2a -0.10947045 0.00109001
|
|
2a 2020 b0 0.00087585 0.09218878
|
|
2b 2020 a0 -0.00087585 -0.09218878
|
|
a0 2ab0 2b 0.08012645 -0.00075444
|
|
b0 2ba0 2a 0.08012645 -0.00075444
|
|
2a b2b0 a0 -0.00044239 -0.07591896
|
|
2b a2a0 b0 -0.00044239 -0.07591896
|
|
a0 2220 0b -0.07271518 0.00078807
|
|
b0 2220 0a 0.07271518 -0.00078807
|
|
b0 2200 a2 0.07016774 -0.00086851
|
|
a0 2200 b2 -0.07016774 0.00086851
|
|
b0 a2b0 2a -0.06913368 0.00079302
|
|
a0 b2a0 2b -0.06913368 0.00079302
|
|
2a ba00 2b -0.00069128 -0.06627419
|
|
2b ab00 2a -0.00069128 -0.06627419
|
|
2a a2b0 b0 0.00062031 0.06300174
|
|
2b b2a0 a0 0.00062031 0.06300174
|
|
b0 2020 2a 0.05943287 -0.00054052
|
|
a0 2020 2b -0.05943287 0.00054052
|
|
b0 22ba a0 0.05935014 -0.00079030
|
|
a0 22ab b0 0.05935014 -0.00079030
|
|
a0 2b0b 2a 0.05742540 -0.00068157
|
|
b0 2a0a 2b 0.05742540 -0.00068157
|
|
b0 a2a0 2b 0.05735676 -0.00063704
|
|
a0 b2b0 2a 0.05735676 -0.00063704
|
|
2a 2ab0 b0 0.00047888 0.05589299
|
|
2b 2ba0 a0 0.00047888 0.05589299
|
|
2a 2b0b a0 -0.00047991 -0.05130244
|
|
2b 2a0a b0 -0.00047991 -0.05130244
|
|
b0 2a0b 2a -0.05032517 0.00049884
|
|
a0 2b0a 2b -0.05032517 0.00049884
|
|
|
|
Energy: -246.61591281 -246.60487963
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -246.847352693238
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.98679561
|
|
One electron energy -742.83353105
|
|
Two electron energy 289.46420100
|
|
Virial ratio 1.99943542
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.99509252
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.52910724
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -246.615912808279
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.84247256
|
|
One electron energy -742.24750870
|
|
Two electron energy 289.10961854
|
|
Virial ratio 1.99908217
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.31421243
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.79859603
|
|
|
|
Results for state 2.4
|
|
=====================
|
|
!MCSCF STATE 2.4 Energy -246.604879630669
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.02110600
|
|
One electron energy -736.09449652
|
|
Two electron energy 282.96763953
|
|
Virial ratio 2.00237286
|
|
|
|
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 1.31676160
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.34665495
|
|
|
|
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> -0.995092516093 au = -2.529107237051 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> 0.314212430832 au = 0.798596029953 Debye
|
|
!MCSCF expec <2.4|DMZ|2.4> 1.316761599446 au = 3.346654945920 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.63249 6 1 s 0.99910
|
|
2.1 2.00000 -11.30118 4 1 s 1.00070
|
|
3.1 2.00000 -11.26877 1 1 s 0.96842 2 1 s 0.25276
|
|
4.1 2.00000 -11.26515 1 1 s -0.25222 2 1 s 0.96816
|
|
5.1 2.00000 -1.30202 2 4 s -0.27789 4 2 s 0.53613 6 2 s 0.67301 8 3 s 0.37122
|
|
10 3 s -0.33872
|
|
6.1 2.00000 -1.11538 1 2 s 0.57434 2 2 s 0.60927 6 2 s -0.34833
|
|
7.1 2.00000 -0.88409 1 2 s -0.48661 2 1 pz 0.36082 4 2 s 0.43197 4 1 pz -0.26923
|
|
4 1 py 0.26691 6 2 s -0.29388 7 1 s -0.29508 10 1 s 0.27314
|
|
8.1 2.00000 -0.74334 1 1 pz -0.34568 2 1 py 0.31266 4 1 pz 0.34252 4 1 py 0.34005
|
|
7 1 s 0.37002 8 1 s 0.31712 8 3 s -0.31917 10 1 s 0.49352
|
|
9.1 2.00000 -0.67631 2 2 s 0.31640 2 4 s 0.26888 2 5 s 0.25259 2 1 py 0.44872
|
|
4 2 s -0.29985 4 1 py -0.27759 8 1 s 0.67066 10 1 s -0.44940
|
|
10.1 2.00000 -0.58635 1 4 s -0.27715 1 1 pz 0.57813 2 1 pz -0.40445 4 1 pz 0.38326
|
|
7 1 s -0.62753 7 3 s 0.33656 10 1 s 0.28938
|
|
11.1 1.66481 -0.41598 2 1 pz 0.28044 4 1 pz -0.29872 6 2 s 0.33616 6 1 pz 0.80080
|
|
12.1 0.33338 0.02060 1 4 s 0.28147 1 5 s 0.83860 1 3 pz -0.33807 1 4 pz -0.29273
|
|
1 3 d0 0.30589 2 4 s 0.62644 2 5 s 0.58749 2 3 pz -0.25965
|
|
2 4 py 0.46151 4 4 s 0.44879 4 5 s 0.75956 4 3 pz 0.28419
|
|
4 3 py 0.28733 4 4 pz 0.25213 6 5 s 0.32293 7 3 s -1.14703
|
|
7 4 s -0.77180 8 4 s -1.04533 10 3 s -1.03472 10 4 s -0.59878
|
|
1.2 1.94309 -0.56715 2 1 px 0.33224 4 1 px 0.49782 6 1 px 0.51136
|
|
2.2 1.90578 -0.40810 1 1 px -0.51156 2 1 px -0.48266 6 1 px 0.46040
|
|
3.2 0.12857 0.10274 1 1 px 0.62701 2 1 px -0.37817 4 1 px -0.57065 6 1 px 0.63659
|
|
4.2 0.04861 0.35768 1 1 px -0.59221 2 1 px 0.82908 4 1 px -0.66479 6 1 px 0.52205
|
|
1.3 2.00000 -11.30120 4 1 s 1.00055
|
|
2.3 2.00000 -11.26539 2 1 s 1.00030
|
|
3.3 2.00000 -1.06374 2 2 s 0.59148 4 2 s 0.69012
|
|
4.3 2.00000 -0.88863 1 1 py -0.28628 2 2 s -0.56390 4 2 s 0.43826 4 1 pz 0.33567
|
|
6 1 py 0.39658 8 1 s -0.33207 8 3 s 0.29091 10 1 s 0.27999
|
|
5.3 2.00000 -0.69252 1 1 py -0.40621 2 1 pz 0.52079 4 1 py 0.38927 4 1 pz -0.43641
|
|
6 1 py -0.43241
|
|
6.3 2.00000 -0.62530 2 4 s 0.28896 2 1 py 0.41323 2 1 pz -0.37408 4 4 s 0.27905
|
|
4 1 py 0.42517 4 1 pz 0.40833 8 1 s 0.49676 10 1 s 0.52730
|
|
10 3 s -0.26721
|
|
7.3 2.00000 -0.54569 1 1 py -0.45519 2 1 py 0.56559 4 1 py -0.41735 6 1 py 0.29641
|
|
8 1 s 0.52329 10 1 s -0.49303 10 3 s 0.27874
|
|
1.4 1.60334 -0.32791 2 1 px 0.59713 4 1 px 0.62144
|
|
2.4 0.37242 0.06189 2 1 px -0.68757 4 1 px 0.69502
|
|
|
|
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
|
|
=============================
|
|
|
|
20 2200 20 0.93198497
|
|
20 2200 02 -0.14426867
|
|
20 2020 20 -0.12995406
|
|
20 2bb0 aa 0.08734270
|
|
20 2aa0 bb 0.08734270
|
|
20 2ba0 20 0.07466476
|
|
20 2ab0 20 -0.07466476
|
|
20 2ba0 ba -0.07331413
|
|
20 2ab0 ab -0.07331413
|
|
20 0220 20 -0.05712885
|
|
20 abba 20 -0.05536986
|
|
20 baab 20 -0.05536986
|
|
20 a20a bb 0.05419864
|
|
20 b20b aa 0.05419864
|
|
20 b2a0 20 0.05189201
|
|
20 a2b0 20 -0.05189201
|
|
|
|
Energy: -246.84735269
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2a 2200 b0 -0.00663922 -0.66524482
|
|
2b 2200 a0 0.00663922 0.66524482
|
|
b0 2200 2a -0.64532684 0.00616295
|
|
a0 2200 2b 0.64532684 -0.00616295
|
|
b0 2220 a0 -0.09667856 0.00156526
|
|
a0 2220 b0 0.09667856 -0.00156526
|
|
b0 a2b0 2a -0.09523916 0.00104623
|
|
a0 b2a0 2b -0.09523916 0.00104623
|
|
2a 2020 b0 0.00083430 0.08463647
|
|
2b 2020 a0 -0.00083430 -0.08463647
|
|
b0 22ba a0 0.08423377 -0.00112529
|
|
a0 22ab b0 0.08423377 -0.00112529
|
|
2a b2b0 a0 -0.00040165 -0.07826683
|
|
2b a2a0 b0 -0.00040165 -0.07826683
|
|
2a a2b0 b0 0.00074125 0.07762013
|
|
2b b2a0 a0 0.00074125 0.07762013
|
|
b0 2200 a2 0.07573992 -0.00092304
|
|
a0 2200 b2 -0.07573992 0.00092304
|
|
b0 2020 2a 0.07219496 -0.00069370
|
|
a0 2020 2b -0.07219496 0.00069370
|
|
a0 2ab0 2b 0.06650953 -0.00063689
|
|
b0 2ba0 2a 0.06650953 -0.00063689
|
|
b0 2a0b 2a -0.06616757 0.00064838
|
|
a0 2b0a 2b -0.06616757 0.00064838
|
|
a0 2220 0b -0.06397730 0.00067818
|
|
b0 2220 0a 0.06397730 -0.00067818
|
|
b0 a2a0 2b 0.06378908 -0.00071098
|
|
a0 b2b0 2a 0.06378908 -0.00071098
|
|
a0 2ba0 2b -0.06363715 0.00060391
|
|
b0 2ab0 2a -0.06363715 0.00060391
|
|
a0 2b0b 2a 0.06315526 -0.00074805
|
|
b0 2a0a 2b 0.06315526 -0.00074805
|
|
2a 2a0b b0 0.00049906 0.05662599
|
|
2b 2b0a a0 0.00049906 0.05662599
|
|
2a 2b0b a0 -0.00047568 -0.05518415
|
|
2b 2a0a b0 -0.00047568 -0.05518415
|
|
2a ba00 2b -0.00068949 -0.05291777
|
|
2b ab00 2a -0.00068949 -0.05291777
|
|
|
|
Energy: -246.61591281 -246.60487963
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.94 500 700 610 900 950 970 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 * 75.38 15.56 59.69 0.01
|
|
REAL TIME * 86.83 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: 331 conf 492 CSFs
|
|
N elec internal: 64027 conf 188412 CSFs
|
|
N-1 el internal: 66521 conf 319020 CSFs
|
|
N-2 el internal: 31518 conf 225460 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
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 ( 2 4 0 2 )
|
|
Number of external orbitals: 366 ( 129 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 5.83 sec, npass= 1 Memory used: 7.93 MW
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.84735269
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.76D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 319020
|
|
|
|
Number of internal configurations: 47788
|
|
Number of singly external configurations: 26536048
|
|
Number of doubly external configurations: 6133474
|
|
Total number of contracted configurations: 32717310
|
|
Total number of uncontracted configurations: 4058965964
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35640644
|
|
Zeroth-order valence energy: -20.24576549
|
|
Zeroth-order total energy: -122.08019457
|
|
First-order energy: -124.76715812
|
|
|
|
Diagonal Coupling coefficients finished. Storage:26702127 words, CPU-Time: 1.48 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1644963 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 1.06839008 -0.02051702 -246.86786972 -0.02051702 -0.86068044 0.68D-01 0.17D+00 22.19
|
|
2 1 1 1.24039133 -0.92127258 -247.76862527 -0.90075555 0.00348027 0.35D-03 0.30D-03 70.75
|
|
3 1 1 1.23424886 -0.92078672 -247.76813941 0.00048586 -0.00084874 0.58D-05 0.18D-05 119.25
|
|
4 1 1 1.23454797 -0.92088875 -247.76824144 -0.00010203 0.00005605 0.11D-06 0.36D-07 167.74
|
|
5 1 1 1.23453330 -0.92088455 -247.76823724 0.00000420 -0.00000903 0.29D-08 0.66D-09 216.25
|
|
6 1 1 1.23453525 -0.92088514 -247.76823783 -0.00000059 0.00000095 0.85D-10 0.19D-10 264.71
|
|
7 1 1 1.23453509 -0.92088509 -247.76823778 0.00000005 -0.00000015 0.27D-11 0.54D-12 313.20
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23453509 -0.85052456 -247.69787725
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00461687 0.00214336
|
|
Space S -0.15875754 0.06473706
|
|
Space P -0.68715015 0.16765467
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 7.7% 5.8%
|
|
P 0.1% 78.6% 0.4%
|
|
|
|
Initialization: 3.3%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 313.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00214336 gnorms= 0.06473706 gnormp= 0.16765467 gnorm= 1.23453509
|
|
ecorri= -0.00461687 ecorrs= -0.15875754 ecorrp= -0.68715015 ecorr= -0.92088509
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222022002222220 0.9319850
|
|
222222202//022222\\ 0.1512820
|
|
2222222022002222202 -0.1442686
|
|
2222222020202222220 -0.1299543
|
|
222222202/\02222220 -0.1055919
|
|
22222220/20/22222\\ 0.0938747
|
|
22222220/\/\2222220 0.0931109
|
|
22222220/2\02222220 -0.0733863
|
|
222222202/\022222/\ -0.0592852
|
|
2222222002202222220 -0.0571292
|
|
22222220/2/022222\\ 0.0570323
|
|
|
|
|
|
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 0.00214336 -0.00461687 0.91088750
|
|
Singles 0.06473706 -0.15875756 -0.34378187
|
|
Pairs 0.16765467 -0.68715016 -1.48799073
|
|
Total 1.23453509 -0.85052458 -0.92088509
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.84735269
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.28066509
|
|
One electron energy -741.85943760
|
|
Two electron energy 287.56922247
|
|
Virial quotient -1.00197174
|
|
Correlation energy -0.92088509
|
|
!RSPT2 STATE 1.1 Energy -247.768237781288
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.88286342
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.24386800
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.610981576168
|
|
|
|
Correlation energy -0.94272669
|
|
!RSPT3 STATE 1.1 Energy -247.790079386147
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.94 500 700 610 900 950 970 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 * 1511.46 1436.07 15.56 59.69 0.01
|
|
REAL TIME * 1532.99 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: 4 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 232 conf 408 CSFs
|
|
N elec internal: 61255 conf 183990 CSFs
|
|
N-1 el internal: 57523 conf 304434 CSFs
|
|
N-2 el internal: 23446 conf 212584 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 ( 2 4 0 2 )
|
|
Number of external orbitals: 366 ( 129 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: 15
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.61591281
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.99D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 304434
|
|
|
|
Number of internal configurations: 46088
|
|
Number of singly external configurations: 25293748
|
|
Number of doubly external configurations: 6133474
|
|
Total number of contracted configurations: 31473310
|
|
Total number of uncontracted configurations: 3826271676
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.57D-01 FXMAX= 0.56D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35640644
|
|
Zeroth-order valence energy: -19.83742278
|
|
Zeroth-order total energy: -121.67185187
|
|
First-order energy: -124.94406094
|
|
|
|
Diagonal Coupling coefficients finished. Storage:24861856 words, CPU-Time: 1.35 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1569917 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 1.09344267 -0.02803280 -246.64394561 -0.02803280 -0.89417228 0.93D-01 0.18D+00 19.03
|
|
2 1 1 1.26940626 -0.96621458 -247.58212738 -0.93818177 0.00504953 0.12D-02 0.42D-03 65.13
|
|
3 1 1 1.26405096 -0.96731087 -247.58322368 -0.00109629 -0.00181636 0.50D-04 0.63D-05 111.02
|
|
4 1 1 1.26446244 -0.96748822 -247.58340103 -0.00017735 0.00016209 0.30D-05 0.30D-06 157.00
|
|
5 1 1 1.26448397 -0.96749704 -247.58340985 -0.00000882 -0.00004446 0.43D-06 0.17D-07 202.86
|
|
6 1 1 1.26448245 -0.96749680 -247.58340961 0.00000024 0.00000701 0.39D-07 0.25D-08 248.72
|
|
7 1 1 1.26448664 -0.96749805 -247.58341085 -0.00000125 -0.00000227 0.78D-08 0.22D-09 294.52
|
|
8 1 1 1.26448582 -0.96749783 -247.58341064 0.00000021 0.00000048 0.80D-09 0.45D-10 340.33
|
|
9 1 1 1.26448640 -0.96749800 -247.58341081 -0.00000017 -0.00000019 0.16D-09 0.43D-11 386.31
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.26448640 -0.88815208 -247.50406489
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00952720 0.00729285
|
|
Space S -0.19507269 0.08774859
|
|
Space P -0.68355218 0.16944496
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.8%
|
|
S 7.6% 5.9%
|
|
P 0.1% 80.6% 0.5%
|
|
|
|
Initialization: 0.5%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 386.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00729285 gnorms= 0.08774859 gnormp= 0.16944496 gnorm= 1.26448640
|
|
ecorri= -0.00952720 ecorrs= -0.19507269 ecorrp= -0.68355218 ecorr= -0.96749800
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/02200222222\ 0.9126299
|
|
222222/0\2/0222222\ -0.1590282
|
|
222222/022/\22222\0 0.1458969
|
|
222222/0222022222\0 0.1367238
|
|
222222/02\0/222222\ -0.1293228
|
|
222222/02/\0222222\ 0.1151977
|
|
222222/0220022222\2 -0.1071128
|
|
222222/02020222222\ -0.1020990
|
|
222222/02220222220\ -0.0904778
|
|
222222/02\/022222\2 -0.0648947
|
|
222222/02\/0222222\ -0.0607649
|
|
222222/0/\/\222222\ 0.0602454
|
|
222222/0/2\0222222\ 0.0544730
|
|
222222/02202222220\ -0.0525051
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00729285 -0.00952721 0.94674135
|
|
Singles 0.08774859 -0.19507274 -0.42500033
|
|
Pairs 0.16944496 -0.68355218 -1.48923903
|
|
Total 1.26448640 -0.88815213 -0.96749800
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.61591281
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.29878757
|
|
One electron energy -741.36955057
|
|
Two electron energy 287.26416241
|
|
Virial quotient -1.00115093
|
|
Correlation energy -0.96749800
|
|
!RSPT2 STATE 1.4 Energy -247.583410807974
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.20764044
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.52773478
|
|
|
|
!RSPT expec <1.4|H|1.4> -247.381951410954
|
|
|
|
Correlation energy -0.96864544
|
|
!RSPT3 STATE 1.4 Energy -247.584558245240
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.94 500 700 610 900 950 970 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 * 2954.11 1442.65 1436.07 15.56 59.69 0.01
|
|
REAL TIME * 2985.81 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: 4 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 232 conf 408 CSFs
|
|
N elec internal: 61255 conf 183990 CSFs
|
|
N-1 el internal: 57523 conf 304434 CSFs
|
|
N-2 el internal: 23446 conf 212584 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 ( 2 4 0 2 )
|
|
Number of external orbitals: 366 ( 129 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: 15
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.60487963
|
|
1 -246.61591281
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.43D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 304434
|
|
|
|
Number of internal configurations: 46088
|
|
Number of singly external configurations: 25293748
|
|
Number of doubly external configurations: 6133474
|
|
Total number of contracted configurations: 31473310
|
|
Total number of uncontracted configurations: 3826271676
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D-01 FXMAX= 0.36D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35640644
|
|
Zeroth-order valence energy: -24.00815631
|
|
Zeroth-order total energy: -125.84258539
|
|
First-order energy: -120.76229424
|
|
|
|
Diagonal Coupling coefficients finished. Storage:24861856 words, CPU-Time: 1.35 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1569917 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 1.07649926 -0.02294978 -246.62782941 -0.02294978 -0.82001763 0.76D-01 0.16D+00 25.47
|
|
2 1 2 1.23448026 -0.90744735 -247.51232698 -0.88449757 -0.00100330 0.35D-03 0.26D-03 71.35
|
|
3 1 2 1.24131441 -0.91089928 -247.51577891 -0.00345193 -0.00059535 0.41D-05 0.17D-05 117.33
|
|
4 1 2 1.24181841 -0.91106093 -247.51594056 -0.00016165 -0.00000104 0.19D-06 0.29D-07 163.21
|
|
5 1 2 1.24184414 -0.91106886 -247.51594849 -0.00000793 -0.00000494 0.67D-08 0.15D-08 209.10
|
|
6 1 2 1.24184892 -0.91107030 -247.51594993 -0.00000144 -0.00000003 0.65D-09 0.61D-10 254.91
|
|
7 1 2 1.24184955 -0.91107049 -247.51595012 -0.00000019 -0.00000007 0.28D-10 0.54D-11 300.69
|
|
8 1 2 1.24184971 -0.91107054 -247.51595017 -0.00000005 -0.00000000 0.30D-11 0.26D-12 346.48
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.24184971 -0.83851563 -247.44339526
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00672714 0.00320637
|
|
Space S -0.17440232 0.07685974
|
|
Space P -0.65738616 0.16178360
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.1%
|
|
S 7.5% 5.8%
|
|
P 0.1% 78.5% 0.4%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 346.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00320637 gnorms= 0.07685974 gnormp= 0.16178360 gnorm= 1.24184971
|
|
ecorri= -0.00672714 ecorrs= -0.17440232 ecorrp= -0.65738616 ecorr= -0.91107054
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/220022222\0 0.9407983
|
|
2222222//2\022222\0 -0.1344420
|
|
2222222/202022222\0 -0.1196943
|
|
2222222/2/0\22222\0 -0.0980791
|
|
2222222/\/00222222\ 0.0807925
|
|
2222222/\2/022222\0 -0.0789136
|
|
2222222/2/\0222220\ -0.0787387
|
|
2222222/022022222\0 -0.0661319
|
|
2222222/2000222222\ -0.0650597
|
|
2222222/2\/022222\0 0.0643467
|
|
2222222//\/\22222\0 0.0615042
|
|
2222222/200022222\2 -0.0588207
|
|
2222222/2\0/22222\0 -0.0537426
|
|
2222222/\//\22222\0 -0.0522726
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00320637 -0.00672714 0.89645205
|
|
Singles 0.07685974 -0.17440231 -0.37898593
|
|
Pairs 0.16178360 -0.65738614 -1.42853666
|
|
Total 1.24184971 -0.83851559 -0.91107054
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.60487963
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.87478090
|
|
One electron energy -736.60688821
|
|
Two electron energy 282.56896069
|
|
Virial quotient -1.00259714
|
|
Correlation energy -0.91107054
|
|
!RSPT2 STATE 2.4 Energy -247.515950168295
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 1.33545639
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.39416926
|
|
|
|
!RSPT expec <2.4|H|2.4> -247.357896123664
|
|
|
|
Correlation energy -0.93513333
|
|
!RSPT3 STATE 2.4 Energy -247.540012958772
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.94 500 700 610 900 950 970 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 * 4353.85 1399.74 1442.65 1436.07 15.56 59.69 0.01
|
|
REAL TIME * 4394.84 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: 331 conf 492 CSFs
|
|
N elec internal: 64027 conf 188412 CSFs
|
|
N-1 el internal: 66521 conf 319020 CSFs
|
|
N-2 el internal: 31518 conf 225460 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
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 ( 2 4 0 2 )
|
|
Number of external orbitals: 366 ( 129 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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.84735269
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.76D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 319020
|
|
|
|
Number of internal configurations: 47788
|
|
Number of singly external configurations: 26536048
|
|
Number of doubly external configurations: 6133474
|
|
Total number of contracted configurations: 32717310
|
|
Total number of uncontracted configurations: 4058965964
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35640644
|
|
Zeroth-order valence energy: -12.86616973
|
|
Zeroth-order total energy: -114.70059881
|
|
First-order energy: -132.14675388
|
|
|
|
Diagonal Coupling coefficients finished. Storage:26702127 words, CPU-Time: 1.48 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1644963 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 1.06319196 -0.01895759 -246.86631028 -0.01895759 -0.85460335 0.63D-01 0.17D+00 14.11
|
|
2 1 1 1.23499136 -0.91423460 -247.76158730 -0.89527701 0.00305016 0.24D-03 0.27D-03 62.65
|
|
3 1 1 1.22895163 -0.91364987 -247.76100257 0.00058473 -0.00075419 0.35D-05 0.13D-05 111.19
|
|
4 1 1 1.22922999 -0.91374266 -247.76109535 -0.00009279 0.00004332 0.43D-07 0.23D-07 159.74
|
|
5 1 1 1.22921768 -0.91373909 -247.76109178 0.00000357 -0.00000683 0.93D-09 0.30D-09 208.12
|
|
6 1 1 1.22921914 -0.91373952 -247.76109222 -0.00000044 0.00000061 0.19D-10 0.72D-11 256.53
|
|
7 1 1 1.22921904 -0.91373950 -247.76109219 0.00000003 -0.00000009 0.48D-12 0.14D-12 304.92
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22921904 -0.84497378 -247.69232648
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00449727 0.00201898
|
|
Space S -0.15458215 0.06041302
|
|
Space P -0.68589436 0.16678704
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 7.9% 6.0%
|
|
P 0.1% 80.7% 0.4%
|
|
|
|
Initialization: 0.8%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 304.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00201898 gnorms= 0.06041302 gnormp= 0.16678704 gnorm= 1.22921904
|
|
ecorri= -0.00449727 ecorrs= -0.15458215 ecorrp= -0.68589436 ecorr= -0.91373950
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222022002222220 0.9319850
|
|
222222202//022222\\ 0.1512820
|
|
2222222022002222202 -0.1442686
|
|
2222222020202222220 -0.1299543
|
|
222222202/\02222220 -0.1055919
|
|
22222220/20/22222\\ 0.0938747
|
|
22222220/\/\2222220 0.0931109
|
|
22222220/2\02222220 -0.0733863
|
|
222222202/\022222/\ -0.0592852
|
|
2222222002202222220 -0.0571292
|
|
22222220/2/022222\\ 0.0570323
|
|
|
|
|
|
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 0.00201898 -0.00449727 0.90401296
|
|
Singles 0.06041302 -0.15458216 -0.33432473
|
|
Pairs 0.16678704 -0.68589436 -1.48342772
|
|
Total 1.22921904 -0.84497379 -0.91373950
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.84735269
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.31624708
|
|
One electron energy -741.96625903
|
|
Two electron energy 287.68318949
|
|
Virial quotient -1.00179869
|
|
Correlation energy -0.91373950
|
|
!RSPT2 STATE 1.1 Energy -247.761092188381
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90152270
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.29129206
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.614033536793
|
|
|
|
Correlation energy -0.94241871
|
|
!RSPT3 STATE 1.1 Energy -247.789771402779
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.94 500 700 610 900 950 970 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 * 5781.64 1427.78 1399.74 1442.65 1436.07 15.56 59.69 0.01
|
|
REAL TIME * 5831.31 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: 4 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 232 conf 408 CSFs
|
|
N elec internal: 61255 conf 183990 CSFs
|
|
N-1 el internal: 57523 conf 304434 CSFs
|
|
N-2 el internal: 23446 conf 212584 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 ( 2 4 0 2 )
|
|
Number of external orbitals: 366 ( 129 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: 15
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.61591281
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.99D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 304434
|
|
|
|
Number of internal configurations: 46088
|
|
Number of singly external configurations: 25293748
|
|
Number of doubly external configurations: 6133474
|
|
Total number of contracted configurations: 31473310
|
|
Total number of uncontracted configurations: 3826271676
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.57D-01 FXMAX= 0.56D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35640644
|
|
Zeroth-order valence energy: -12.69725049
|
|
Zeroth-order total energy: -114.53167957
|
|
First-order energy: -132.08423323
|
|
|
|
Diagonal Coupling coefficients finished. Storage:24861856 words, CPU-Time: 1.35 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1569917 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 1.07736316 -0.02320895 -246.63912176 -0.02320895 -0.87626358 0.77D-01 0.17D+00 19.00
|
|
2 1 1 1.25136488 -0.94409367 -247.56000648 -0.92088472 0.00366346 0.68D-03 0.33D-03 64.97
|
|
3 1 1 1.24556865 -0.94449336 -247.56040617 -0.00039969 -0.00134050 0.13D-04 0.31D-05 110.89
|
|
4 1 1 1.24602275 -0.94465733 -247.56057013 -0.00016397 0.00008304 0.36D-06 0.61D-07 156.96
|
|
5 1 1 1.24600696 -0.94465320 -247.56056600 0.00000413 -0.00002028 0.12D-07 0.18D-08 202.86
|
|
6 1 1 1.24601159 -0.94465462 -247.56056743 -0.00000142 0.00000205 0.53D-09 0.54D-10 248.63
|
|
7 1 1 1.24601144 -0.94465455 -247.56056736 0.00000006 -0.00000047 0.25D-10 0.24D-11 294.43
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.24601144 -0.87085112 -247.48676393
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00837780 0.00534727
|
|
Space S -0.18313547 0.07411278
|
|
Space P -0.67933785 0.16655138
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.0%
|
|
S 7.6% 5.8%
|
|
P 0.1% 79.3% 0.4%
|
|
|
|
Initialization: 0.7%
|
|
Other: 1.1%
|
|
|
|
Total CPU: 294.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00534727 gnorms= 0.07411278 gnormp= 0.16655138 gnorm= 1.24601144
|
|
ecorri= -0.00837780 ecorrs= -0.18313547 ecorrp= -0.67933785 ecorr= -0.94465455
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/02200222222\ 0.9126299
|
|
222222/0\2/0222222\ -0.1590282
|
|
222222/022/\22222\0 0.1458969
|
|
222222/0222022222\0 0.1367238
|
|
222222/02\0/222222\ -0.1293228
|
|
222222/02/\0222222\ 0.1151977
|
|
222222/0220022222\2 -0.1071128
|
|
222222/02020222222\ -0.1020990
|
|
222222/02220222220\ -0.0904778
|
|
222222/02\/022222\2 -0.0648947
|
|
222222/02\/0222222\ -0.0607649
|
|
222222/0/\/\222222\ 0.0602454
|
|
222222/0/2\0222222\ 0.0544730
|
|
222222/02202222220\ -0.0525051
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00534727 -0.00837780 0.92647901
|
|
Singles 0.07411278 -0.18313553 -0.39731197
|
|
Pairs 0.16655138 -0.67933786 -1.47382160
|
|
Total 1.24601144 -0.87085119 -0.94465455
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.61591281
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.30985915
|
|
One electron energy -741.47547892
|
|
Two electron energy 287.39293421
|
|
Virial quotient -1.00101374
|
|
Correlation energy -0.94465455
|
|
!RSPT2 STATE 1.4 Energy -247.560567362324
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.22368448
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.56851200
|
|
|
|
!RSPT expec <1.4|H|1.4> -247.391892090469
|
|
|
|
Correlation energy -0.96687919
|
|
!RSPT3 STATE 1.4 Energy -247.582791997448
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.94 500 700 610 900 950 970 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 * 7126.42 1344.78 1427.78 1399.74 1442.65 1436.07 15.56 59.69 0.01
|
|
REAL TIME * 7184.48 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: 4 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 232 conf 408 CSFs
|
|
N elec internal: 61255 conf 183990 CSFs
|
|
N-1 el internal: 57523 conf 304434 CSFs
|
|
N-2 el internal: 23446 conf 212584 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 ( 2 4 0 2 )
|
|
Number of external orbitals: 366 ( 129 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: 15
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.60487963
|
|
1 -246.61591281
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.43D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 304434
|
|
|
|
Number of internal configurations: 46088
|
|
Number of singly external configurations: 25293748
|
|
Number of doubly external configurations: 6133474
|
|
Total number of contracted configurations: 31473310
|
|
Total number of uncontracted configurations: 3826271676
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D-01 FXMAX= 0.36D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35640644
|
|
Zeroth-order valence energy: -16.84235792
|
|
Zeroth-order total energy: -118.67678700
|
|
First-order energy: -127.92809263
|
|
|
|
Diagonal Coupling coefficients finished. Storage:24861856 words, CPU-Time: 1.35 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1569917 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 1.06636250 -0.01990875 -246.62478838 -0.01990875 -0.80886879 0.66D-01 0.15D+00 25.38
|
|
2 1 2 1.22215466 -0.89264883 -247.49752846 -0.87274008 -0.00103715 0.23D-03 0.23D-03 71.28
|
|
3 1 2 1.22881505 -0.89590119 -247.50078082 -0.00325236 -0.00049611 0.18D-05 0.11D-05 117.34
|
|
4 1 2 1.22926806 -0.89604418 -247.50092381 -0.00014299 -0.00000277 0.29D-07 0.10D-07 163.33
|
|
5 1 2 1.22928735 -0.89605004 -247.50092967 -0.00000586 -0.00000329 0.43D-09 0.18D-09 209.18
|
|
6 1 2 1.22928994 -0.89605082 -247.50093045 -0.00000078 -0.00000001 0.11D-10 0.33D-11 255.02
|
|
7 1 2 1.22929014 -0.89605088 -247.50093051 -0.00000006 -0.00000003 0.25D-12 0.81D-13 300.89
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.22929014 -0.82726383 -247.43214347
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00645005 0.00289179
|
|
Space S -0.16611506 0.06690369
|
|
Space P -0.65469872 0.15949467
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.0%
|
|
S 7.4% 5.7%
|
|
P 0.1% 77.6% 0.4%
|
|
|
|
Initialization: 0.7%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 300.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00289179 gnorms= 0.06690369 gnormp= 0.15949467 gnorm= 1.22929014
|
|
ecorri= -0.00645005 ecorrs= -0.16611506 ecorrp= -0.65469872 ecorr= -0.89605088
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/220022222\0 0.9407983
|
|
2222222//2\022222\0 -0.1344420
|
|
2222222/202022222\0 -0.1196943
|
|
2222222/2/0\22222\0 -0.0980791
|
|
2222222/\/00222222\ 0.0807925
|
|
2222222/\2/022222\0 -0.0789136
|
|
2222222/2/\0222220\ -0.0787387
|
|
2222222/022022222\0 -0.0661319
|
|
2222222/2000222222\ -0.0650597
|
|
2222222/2\/022222\0 0.0643467
|
|
2222222//\/\22222\0 0.0615042
|
|
2222222/200022222\2 -0.0588207
|
|
2222222/2\0/22222\0 -0.0537426
|
|
2222222/\//\22222\0 -0.0522726
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00289179 -0.00645005 0.88207810
|
|
Singles 0.06690369 -0.16611506 -0.35985508
|
|
Pairs 0.15949467 -0.65469870 -1.41827390
|
|
Total 1.22929014 -0.82726380 -0.89605088
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.60487963
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.82150749
|
|
One electron energy -736.46309885
|
|
Two electron energy 282.44019099
|
|
Virial quotient -1.00275269
|
|
Correlation energy -0.89605088
|
|
!RSPT2 STATE 2.4 Energy -247.500930507784
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 1.33099658
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.38283429
|
|
|
|
!RSPT expec <2.4|H|2.4> -247.363074913293
|
|
|
|
Correlation energy -0.93204201
|
|
!RSPT3 STATE 2.4 Energy -247.536921639825
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.94 500 700 610 900 950 970 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 RS3 MULTI INT RESTART
|
|
CPU TIMES * 8482.59 1356.17 1344.78 1427.78 1399.74 1442.65 1436.07 15.56 59.69 0.01
|
|
REAL TIME * 8549.14 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -247.536921639825
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-247.53692164 -247.58279200 -247.78977140 -247.54001296 -247.58455825 -247.79007939 -246.60487963
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|