1327 lines
56 KiB
Plaintext
1327 lines
56 KiB
Plaintext
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Working directory : /state/partition1/1196268/molpro.MzKNc2vHmV/
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Global scratch directory : /state/partition1/1196268/molpro.MzKNc2vHmV/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196268/molpro.MzKNc2vHmV/
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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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***,pyridazine, CASPT3(10,9)/aug-cc-pVTZ 1Ag,1B1 calculation including 3s
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memory,2000,m
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file,2,pyrid_sa2cas9_avtz_b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 1.30150855 -2.31552865
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C 0.00000000 -1.30150855 -2.31552865
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C 0.00000000 2.49271907 0.03513416
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C 0.00000000 -2.49271907 0.03513416
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N 0.00000000 1.26228251 2.23104685
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N 0.00000000 -1.26228251 2.23104685
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H 0.00000000 4.52804172 0.19299731
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H 0.00000000 -4.52804172 0.19299731
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H 0.00000000 2.39011496 -4.03967703
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H 0.00000000 -2.39011496 -4.03967703}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,3,8,3
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closed,9,0,7,0
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wf,42,1,0
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wf,42,3,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyridazine, CASPT3(10,9)/aug-cc-pVTZ 1Ag,1B1 calculation including 3s
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64 bit serial version DATE: 24-Jan-22 TIME: 23:09:54
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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_sa2cas9_avtz_b2.wfu assigned. Implementation=df Size= 20.40 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -1.87100589 1.22880267
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -1.68746110
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_HOMO = 1.40000000
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_EHOMO = -0.38243640
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_LUMO = 2.40000000
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_ELUMO = 0.09081893
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_ENERGY(1:2) = -262.81551164 -262.59542474
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 208.27029309
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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 = 20-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIDAZINE/molpro.xml
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_PGROUP = C2v
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_TIME = 08:57:33
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 12.15347012 12.15347012
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -3.82343742 -3.82343742
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_TRDMX = -0.00000000
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_TRDMY = 0.05630177
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.40 500 610 700 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 * 0.13 0.02
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REAL TIME * 0.17 SEC
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DISK USED * 31.89 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 1.301508550 -2.315528650
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2 C 6.00 0.000000000 -1.301508550 -2.315528650
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3 C 6.00 0.000000000 2.492719070 0.035134160
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4 C 6.00 0.000000000 -2.492719070 0.035134160
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5 N 7.00 0.000000000 1.262282510 2.231046850
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6 N 7.00 0.000000000 -1.262282510 2.231046850
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7 H 1.00 0.000000000 4.528041720 0.192997310
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8 H 1.00 0.000000000 -4.528041720 0.192997310
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9 H 1.00 0.000000000 2.390114960 -4.039677030
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10 H 1.00 0.000000000 -2.390114960 -4.039677030
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Bond lengths in Bohr (Angstrom)
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1- 2 2.603017100 1- 3 2.635260547 1- 9 2.039056535 2- 4 2.635260547 2-10 2.039056535
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( 1.377457329) ( 1.394519826) ( 1.079022250) ( 1.394519826) ( 1.079022250)
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3-5 2.517142561 3-7 2.041435540 4-6 2.517142561 4-8 2.041435540 5-6 2.524565020
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( 1.332014480) ( 1.080281165) ( 1.332014480) ( 1.080281165) ( 1.335942276)
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Bond angles
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1- 2- 4 116.87384774 1- 2-10 122.26781837 1- 3- 5 123.86291828 1- 3- 7 121.30892831
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2-1-3 116.87384774 2-1-9 122.26781837 2-4-6 123.86291828 2-4-8 121.30892831
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3- 1- 9 120.85833389 3- 5- 6 119.26323398 4- 2-10 120.85833389 4- 6- 5 119.26323398
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5-3-7 114.82815341 6-4-8 114.82815341
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 510
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NUMBER OF SYMMETRY AOS: 448
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NUMBER OF CONTRACTIONS: 368 ( 122A1 + 62B1 + 122B2 + 62A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 3A1 + 0B1 + 3B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 28 ( 11A1 + 3B1 + 11B2 + 3A2 )
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NUCLEAR REPULSION ENERGY 208.27029309
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Eigenvalues of metric
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1 0.134E-04 0.163E-04 0.283E-04 0.588E-04 0.101E-03 0.153E-03 0.385E-03 0.423E-03
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2 0.145E-02 0.282E-02 0.322E-02 0.470E-02 0.652E-02 0.990E-02 0.150E-01 0.156E-01
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3 0.251E-05 0.331E-05 0.509E-05 0.814E-05 0.143E-04 0.163E-04 0.279E-04 0.412E-04
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4 0.210E-03 0.104E-02 0.128E-02 0.164E-02 0.189E-02 0.277E-02 0.325E-02 0.479E-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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3366.453 MB (compressed) written to integral file ( 59.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 587928924. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998802 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 705587392. AND WROTE 580324976. INTEGRALS IN 1670 RECORDS. CPU TIME: 11.02 SEC, REAL TIME: 14.82 SEC
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SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.64 SEC, REAL TIME: 8.56 SEC
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FILE SIZES: FILE 1: 3399.6 MBYTE, FILE 4: 7004.5 MBYTE, TOTAL: 10404.1 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 2830.71 500 700 610 900 950 970 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 20.40 500 610 700 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 * 50.68 50.55 0.02
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REAL TIME * 59.24 SEC
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DISK USED * 9.71 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: 16 ( 9 0 7 0 )
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Number of active orbitals: 9 ( 2 3 1 3 )
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Number of external orbitals: 343 ( 111 59 114 59 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 1374 (3996 determinants, 15876 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=3
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Number of states: 1
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Number of CSFs: 1314 (3960 determinants, 15876 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 2512 ( 25 closed/active, 1797 closed/virtual, 0 active/active, 690 active/virtual )
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Total number of variables: 10468
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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 16 48 0 -262.70546819 -262.70546819 -0.00000000 0.00002925 0.00000000 0.00000000 0.17E-05 7.36
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.27E-08)
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Final energy: -262.70546819
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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 5 1 s 0.99940
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2.1 2.00000 0.00000 3 1 s 1.00029
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3.1 2.00000 0.00000 1 1 s 1.00061
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4.1 2.00000 0.00000 3 2 s 0.38079 5 2 s 0.75374
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5.1 2.00000 0.00000 1 2 s 0.80158 3 2 s 0.31241 5 2 s -0.28157
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6.1 2.00000 0.00000 1 2 s -0.31576 1 1 py 0.25300 3 2 s 0.58566 5 1 py 0.52611
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7 1 s 0.37615
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7.1 2.00000 0.00000 1 1 pz 0.63212 3 1 pz -0.46602 5 1 py -0.29749 9 1 s -0.47266
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8.1 2.00000 0.00000 1 1 py -0.53469 3 1 pz 0.29983 3 1 py -0.37219 5 1 py 0.46147
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7 1 s -0.40300 9 1 s -0.34854
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9.1 2.00000 0.00000 1 1 py 0.69414 3 1 py -0.48154 5 1 py 0.26143 7 1 s -0.57167
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7 3 s 0.32126 9 1 s 0.42332
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10.1 1.00000 0.00000 5 2 s 0.40265 5 1 pz 0.72380 5 1 py 0.36316
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11.1 1.00000 0.00000 1 5 s 1.13434 1 3 pz -0.40533 1 4 pz -0.28766 3 4 s 0.76068
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3 5 s 0.39292 3 3 py 0.39153 3 4 py 0.61138 5 5 s 0.64277
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7 3 s -1.06204 7 4 s -1.14902 9 3 s -0.68346 9 4 s -0.97519
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1.2 1.00000 0.00000 1 1 px 0.51216 3 1 px 0.45423 5 1 px 0.43497
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2.2 1.00000 0.00000 1 1 px 0.55340 5 1 px -0.68249
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3.2 1.00000 0.00000 1 1 px -0.45672 3 1 px 0.91105 5 1 px -0.56337
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1.3 2.00000 0.00000 5 1 s 0.99901
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2.3 2.00000 0.00000 3 1 s 1.00085
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3.3 2.00000 0.00000 1 1 s 1.00030
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4.3 2.00000 0.00000 3 2 s 0.66745 5 2 s 0.59134 7 3 s -0.39777 9 3 s 0.29852
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5.3 2.00000 0.00000 1 2 s -0.59525 1 1 py -0.28836 3 2 s -0.26680 3 1 pz 0.47882
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5 2 s 0.41049 9 1 s -0.32727
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6.3 2.00000 0.00000 1 2 s -0.35202 3 2 s 0.30566 3 4 s 0.32176 3 1 py 0.53965
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5 2 s -0.27894 7 1 s 0.69624 9 1 s -0.42183
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7.3 2.00000 0.00000 1 4 s -0.32803 1 5 s -0.26137 1 1 pz 0.62241 3 1 py -0.43336
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3 1 pz -0.32914 7 1 s -0.32957 9 1 s -0.63702 9 3 s 0.41533
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8.3 1.00000 0.00000 1 5 s 0.33246 3 5 s -0.34505 3 1 pz -0.36917 5 2 s 0.48412
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5 5 s 0.46087 5 1 pz 0.80873 9 3 s -0.34867
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1.4 1.00000 0.00000 1 1 px 0.27605 3 1 px 0.68012 5 1 px 0.50447
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2.4 1.00000 0.00000 1 1 px -0.59648 3 1 px -0.28208 5 1 px 0.95589
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3.4 1.00000 0.00000 1 1 px 0.98156 3 1 px -0.71408 5 1 px 0.57487
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CI Coefficients of symmetry 1
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=============================
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20 220 2 200 0.92489655
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20 200 2 220 -0.15535595
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20 222 2 000 -0.13113214
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20 2ab 2 ba0 0.09672679
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20 2ba 2 ab0 0.09672679
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20 220 2 ba0 0.08296893
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20 220 2 ab0 -0.08296893
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20 2ba 2 200 0.06993870
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20 2ab 2 200 -0.06993870
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20 2ba 2 ba0 -0.06773305
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20 2ab 2 ab0 -0.06773305
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20 ba0 2 2ab 0.06297321
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20 ab0 2 2ba 0.06297321
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20 a2b 2 b0a -0.05772183
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20 b2a 2 a0b -0.05772183
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Energy: -262.81551165
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CI Coefficients of symmetry 3
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=============================
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2b 220 a 200 -0.64885786
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2a 220 b 200 0.64885786
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ab 2b0 2 2a0 0.09524350
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ba 2a0 2 2b0 0.09524350
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2b 200 a 220 0.08310066
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2a 200 b 220 -0.08310066
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2b 222 a 000 0.07573480
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2a 222 b 000 -0.07573480
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2b 220 a ba0 0.07334009
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2a 220 b ab0 0.07334009
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ab 2a0 2 2b0 -0.07024848
|
|
ba 2b0 2 2a0 -0.07024848
|
|
2b 220 a 020 0.05941663
|
|
2a 220 b 020 -0.05941663
|
|
2b 2ba a 200 0.05815470
|
|
2a 2ab b 200 0.05815470
|
|
2b 2ab a ba0 -0.05486506
|
|
2a 2ba b ab0 0.05486506
|
|
2b 2ba a ab0 -0.05050870
|
|
2a 2ab b ba0 0.05050870
|
|
|
|
Energy: -262.59542472
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.815511652381
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.11135642
|
|
One electron energy -768.86576207
|
|
Two electron energy 297.77995733
|
|
Virial ratio 1.99887559
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.87100640
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.75531244
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -262.595424724719
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 261.47569943
|
|
One electron energy -761.85783003
|
|
Two electron energy 290.99211222
|
|
Virial ratio 2.00428233
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 1.22881505
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.12313175
|
|
|
|
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> -1.871006395962 au = -4.755312435849 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> 1.228815049241 au = 3.123131752849 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> 0.056301533277 au = 0.143094850947 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.68950 5 1 s 0.99940
|
|
2.1 2.00000 -11.33115 3 1 s 1.00029
|
|
3.1 2.00000 -11.29917 1 1 s 1.00061
|
|
4.1 2.00000 -1.39803 3 2 s 0.38079 5 2 s 0.75374
|
|
5.1 2.00000 -1.14396 1 2 s 0.80158 3 2 s 0.31241 5 2 s -0.28157
|
|
6.1 2.00000 -0.92598 1 2 s -0.31576 1 1 py 0.25300 3 2 s 0.58566 5 1 py 0.52611
|
|
7 1 s 0.37615
|
|
7.1 2.00000 -0.74981 1 1 pz 0.63212 3 1 pz -0.46602 5 1 py -0.29749 9 1 s -0.47266
|
|
8.1 2.00000 -0.73808 1 1 py -0.53469 3 1 pz 0.29983 3 1 py -0.37219 5 1 py 0.46147
|
|
7 1 s -0.40300 9 1 s -0.34854
|
|
9.1 2.00000 -0.59078 1 1 py 0.69414 3 1 py -0.48154 5 1 py 0.26143 7 1 s -0.57167
|
|
7 3 s 0.32126 9 1 s 0.42332
|
|
10.1 1.97846 -0.61772 5 2 s 0.40281 5 1 pz 0.72380 5 1 py 0.36318
|
|
11.1 0.49988 0.00403 1 5 s 1.13429 1 3 pz -0.40523 1 4 pz -0.28766 3 4 s 0.76064
|
|
3 5 s 0.39305 3 3 py 0.39177 3 4 py 0.61142 5 5 s 0.64255
|
|
7 3 s -1.06197 7 4 s -1.14905 9 3 s -0.68359 9 4 s -0.97517
|
|
1.2 1.94624 -0.62779 1 1 px 0.27246 3 1 px 0.41933 5 1 px 0.66222
|
|
2.2 1.89278 -0.43458 1 1 px 0.70179 5 1 px -0.47441
|
|
3.2 0.09177 0.10766 1 1 px -0.45872 3 1 px 0.91332 5 1 px -0.55568
|
|
1.3 2.00000 -15.68866 5 1 s 0.99901
|
|
2.3 2.00000 -11.33117 3 1 s 1.00085
|
|
3.3 2.00000 -11.29783 1 1 s 1.00030
|
|
4.3 2.00000 -1.17082 3 2 s 0.66745 5 2 s 0.59134 7 3 s -0.39777 9 3 s 0.29852
|
|
5.3 2.00000 -0.94043 1 2 s -0.59525 1 1 py -0.28836 3 2 s -0.26680 3 1 pz 0.47882
|
|
5 2 s 0.41049 9 1 s -0.32727
|
|
6.3 2.00000 -0.70252 1 2 s -0.35202 3 2 s 0.30566 3 4 s 0.32176 3 1 py 0.53965
|
|
5 2 s -0.27894 7 1 s 0.69624 9 1 s -0.42183
|
|
7.3 2.00000 -0.63095 1 4 s -0.32803 1 5 s -0.26137 1 1 pz 0.62241 3 1 py -0.43336
|
|
3 1 pz -0.32914 7 1 s -0.32957 9 1 s -0.63702 9 3 s 0.41533
|
|
8.3 1.51677 -0.39244 1 5 s 0.33246 3 5 s -0.34505 3 1 pz -0.36917 5 2 s 0.48412
|
|
5 5 s 0.46087 5 1 pz 0.80873 9 3 s -0.34867
|
|
1.4 1.89667 -0.42578 1 1 px 0.26728 3 1 px 0.68108 5 1 px 0.50914
|
|
2.4 0.13464 0.05281 1 1 px -0.75312 5 1 px 0.84327
|
|
3.4 0.04279 0.34154 1 1 px 0.86996 3 1 px -0.74889 5 1 px 0.72689
|
|
|
|
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
|
|
=============================
|
|
|
|
20 220 2 200 0.92226389
|
|
20 200 2 220 -0.14129093
|
|
20 222 2 000 -0.13113091
|
|
20 220 2 ab0 -0.09041494
|
|
20 220 2 ba0 0.09041494
|
|
20 2ab 2 ba0 0.08514292
|
|
20 2ba 2 ab0 0.08514292
|
|
20 2ba 2 200 0.06844881
|
|
20 2ab 2 200 -0.06844881
|
|
20 2ba 2 ba0 -0.06522065
|
|
20 2ab 2 ab0 -0.06522065
|
|
20 020 2 220 -0.06186138
|
|
20 a2b 2 b0a -0.05731368
|
|
20 b2a 2 a0b -0.05731368
|
|
20 ba0 2 2ab 0.05325041
|
|
20 ab0 2 2ba 0.05325041
|
|
|
|
Energy: -262.81551165
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2b 220 a 200 -0.65039402
|
|
2a 220 b 200 0.65039402
|
|
2b 200 a 220 0.08990139
|
|
2a 200 b 220 -0.08990139
|
|
2b 222 a 000 0.07573581
|
|
2a 222 b 000 -0.07573581
|
|
ab 2b0 2 2a0 0.07484780
|
|
ba 2a0 2 2b0 0.07484780
|
|
2b 220 a ba0 0.06458956
|
|
2a 220 b ab0 0.06458956
|
|
ab 2a0 2 2b0 -0.05448172
|
|
ba 2b0 2 2a0 -0.05448172
|
|
ab b20 2 2a0 -0.05353817
|
|
ba a20 2 2b0 -0.05353817
|
|
2b 220 a 020 0.05222123
|
|
2a 220 b 020 -0.05222123
|
|
|
|
Energy: -262.59542472
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2961.39 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 63.67 12.99 50.55 0.02
|
|
REAL TIME * 73.36 SEC
|
|
DISK USED * 9.71 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: 766 conf 1374 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 152824 conf 879825 CSFs
|
|
N-2 el internal: 73707 conf 666367 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 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 3 1 3 )
|
|
Number of external orbitals: 343 ( 111 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.71 sec, npass= 1 Memory used: 7.06 MW
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81551165
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 879825
|
|
|
|
Number of internal configurations: 90159
|
|
Number of singly external configurations: 74486332
|
|
Number of doubly external configurations: 5382315
|
|
Total number of contracted configurations: 79958806
|
|
Total number of uncontracted configurations:10464266801
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.87D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50802823
|
|
Zeroth-order valence energy: -20.78471629
|
|
Zeroth-order total energy: -134.02245144
|
|
First-order energy: -128.79306022
|
|
|
|
Diagonal Coupling coefficients finished. Storage:51674343 words, CPU-Time: 4.26 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2457547 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 1.07552313 -0.02265694 -262.83816859 -0.02265694 -0.89344156 0.76D-01 0.17D+00 41.63
|
|
2 1 1 1.24582557 -0.94996376 -263.76547541 -0.92730682 0.00381006 0.56D-03 0.52D-03 186.93
|
|
3 1 1 1.23797069 -0.94991474 -263.76542639 0.00004902 -0.00154121 0.17D-04 0.43D-05 322.95
|
|
4 1 1 1.23838653 -0.95007188 -263.76558353 -0.00015714 0.00012430 0.57D-06 0.13D-06 458.64
|
|
5 1 1 1.23836966 -0.95006768 -263.76557934 0.00000419 -0.00002643 0.27D-07 0.40D-08 594.57
|
|
6 1 1 1.23837229 -0.95006851 -263.76558016 -0.00000082 0.00000359 0.15D-08 0.18D-09 731.13
|
|
7 1 1 1.23837218 -0.95006847 -263.76558012 0.00000003 -0.00000076 0.86D-10 0.92D-11 867.45
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23837218 -0.87855682 -263.69406847
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00456049 0.00211230
|
|
Space S -0.17728083 0.07144437
|
|
Space P -0.69671550 0.16481552
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.6%
|
|
S 7.5% 6.6%
|
|
P 0.1% 80.9% 0.2%
|
|
|
|
Initialization: 1.4%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 867.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00211230 gnorms= 0.07144437 gnormp= 0.16481552 gnorm= 1.23837218
|
|
ecorri= -0.00456049 ecorrs= -0.17728083 ecorrp= -0.69671550 ecorr= -0.95006847
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222022022222200 0.9222639
|
|
222222202/\22222/\0 -0.1503635
|
|
2222222020022222220 -0.1412906
|
|
2222222022222222000 -0.1311312
|
|
2222222022022222/\0 -0.1278659
|
|
222222202/\22222200 -0.0968013
|
|
22222220/\0222222/\ -0.0873444
|
|
22222220/2/22222\0\ 0.0758206
|
|
22222220/2\22222/0\ 0.0708523
|
|
22222220/2\22222/\0 0.0662381
|
|
2222222002022222220 -0.0618614
|
|
22222220200222222/\ 0.0605185
|
|
22222220/\022222220 -0.0593284
|
|
22222220/2\22222200 0.0591078
|
|
|
|
|
|
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 0.00211230 -0.00456049 0.94020525
|
|
Singles 0.07144437 -0.17728094 -0.38342193
|
|
Pairs 0.16481552 -0.69671555 -1.50685179
|
|
Total 1.23837218 -0.87855697 -0.95006847
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81551165
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.30050121
|
|
One electron energy -767.68332237
|
|
Two electron energy 295.64744916
|
|
Virial quotient -1.00176634
|
|
Correlation energy -0.95006847
|
|
!RSPT2 STATE 1.1 Energy -263.765580124382
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68663802
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.28672546
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.596659111038
|
|
|
|
Correlation energy -0.96735144
|
|
!RSPT3 STATE 1.1 Energy -263.782863092650
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2961.39 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 4160.09 4096.40 12.99 50.55 0.02
|
|
REAL TIME * 4192.95 SEC
|
|
DISK USED * 9.71 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 731 conf 1314 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 151339 conf 878430 CSFs
|
|
N-2 el internal: 71200 conf 664665 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 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 3 1 3 )
|
|
Number of external orbitals: 343 ( 111 59 114 59 )
|
|
|
|
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: 19
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.59542472
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 878430
|
|
|
|
Number of internal configurations: 89729
|
|
Number of singly external configurations: 74361769
|
|
Number of doubly external configurations: 5382315
|
|
Total number of contracted configurations: 79833813
|
|
Total number of uncontracted configurations:10437548674
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.96D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50802823
|
|
Zeroth-order valence energy: -24.51255330
|
|
Zeroth-order total energy: -137.75028845
|
|
First-order energy: -124.84513628
|
|
|
|
Diagonal Coupling coefficients finished. Storage:51431183 words, CPU-Time: 3.42 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2447172 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 1.08946710 -0.02684013 -262.62226486 -0.02684013 -0.85545989 0.89D-01 0.15D+00 31.53
|
|
2 1 1 1.24850848 -0.94932507 -263.54474979 -0.92248494 -0.00268642 0.63D-03 0.23D-03 167.78
|
|
3 1 1 1.25527713 -0.95312143 -263.54854616 -0.00379637 -0.00121232 0.19D-04 0.14D-05 303.89
|
|
4 1 1 1.25567230 -0.95326850 -263.54869323 -0.00014707 -0.00006323 0.20D-05 0.73D-07 440.30
|
|
5 1 1 1.25573300 -0.95328808 -263.54871281 -0.00001958 -0.00002281 0.13D-06 0.55D-08 576.48
|
|
6 1 1 1.25574478 -0.95329172 -263.54871644 -0.00000363 -0.00000229 0.20D-07 0.58D-09 712.74
|
|
7 1 1 1.25574878 -0.95329292 -263.54871764 -0.00000120 -0.00000098 0.15D-08 0.64D-10 848.74
|
|
8 1 1 1.25574985 -0.95329324 -263.54871797 -0.00000032 -0.00000016 0.23D-09 0.72D-11 984.70
|
|
9 1 1 1.25575023 -0.95329336 -263.54871808 -0.00000012 -0.00000007 0.21D-10 0.83D-12 1120.46
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.25575023 -0.87656829 -263.47199301
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00834502 0.00520556
|
|
Space S -0.21224574 0.09299989
|
|
Space P -0.65597753 0.15754478
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 7.5% 6.8%
|
|
P 0.0% 82.4% 0.2%
|
|
|
|
Initialization: 0.4%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 1120.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00520556 gnorms= 0.09299989 gnormp= 0.15754478 gnorm= 1.25575023
|
|
ecorri= -0.00834502 ecorrs= -0.21224574 ecorrp= -0.65597753 ecorr= -0.95329336
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/2202222\200 0.9197960
|
|
222222/\2/0222222\0 -0.1293296
|
|
2222222/2002222\220 -0.1271396
|
|
2222222/2/\2222\/\0 -0.1117119
|
|
2222222/2222222\000 -0.1071067
|
|
2222222/2202222\/\0 0.1002194
|
|
222222/\/20222222\0 0.0952812
|
|
2222222/2/\2222\200 0.0811688
|
|
2222222/2202222\020 -0.0738517
|
|
2222222//\02222\2/\ -0.0693848
|
|
2222222/2\/2222\/\0 0.0684887
|
|
222222/\2/02222220\ -0.0607273
|
|
2222222//2/2222\\0\ 0.0583569
|
|
2222222//2\2222\/0\ 0.0548293
|
|
2222222/2202222\0/\ -0.0546503
|
|
2222222/2202222/\\0 -0.0501599
|
|
2222222/2002222\2/\ 0.0500628
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00520556 -0.00834502 0.93514241
|
|
Singles 0.09299989 -0.21224571 -0.46164673
|
|
Pairs 0.15754478 -0.65597752 -1.42678905
|
|
Total 1.25575023 -0.87656824 -0.95329336
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.59542472
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.42528473
|
|
One electron energy -762.15270127
|
|
Two electron energy 290.33369010
|
|
Virial quotient -1.00428096
|
|
Correlation energy -0.95329336
|
|
!RSPT2 STATE 1.3 Energy -263.548718082014
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 1.11899632
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.84401866
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.357447598327
|
|
|
|
Correlation energy -0.95691042
|
|
!RSPT3 STATE 1.3 Energy -263.552335145105
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2961.39 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 8506.06 4345.98 4096.40 12.99 50.55 0.02
|
|
REAL TIME * 8565.77 SEC
|
|
DISK USED * 9.71 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: 766 conf 1374 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 152824 conf 879825 CSFs
|
|
N-2 el internal: 73707 conf 666367 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 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 3 1 3 )
|
|
Number of external orbitals: 343 ( 111 59 114 59 )
|
|
|
|
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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81551165
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 879825
|
|
|
|
Number of internal configurations: 90159
|
|
Number of singly external configurations: 74486332
|
|
Number of doubly external configurations: 5382315
|
|
Total number of contracted configurations: 79958806
|
|
Total number of uncontracted configurations:10464266801
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.87D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50802823
|
|
Zeroth-order valence energy: -13.41762259
|
|
Zeroth-order total energy: -126.65535773
|
|
First-order energy: -136.16015392
|
|
|
|
Diagonal Coupling coefficients finished. Storage:51674343 words, CPU-Time: 3.38 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2457547 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 1.06888157 -0.02066447 -262.83617612 -0.02066447 -0.88611743 0.69D-01 0.17D+00 31.61
|
|
2 1 1 1.23934650 -0.94161444 -263.75712610 -0.92094997 0.00324612 0.38D-03 0.48D-03 167.57
|
|
3 1 1 1.23149491 -0.94134601 -263.75685766 0.00026844 -0.00135154 0.96D-05 0.31D-05 303.16
|
|
4 1 1 1.23190793 -0.94149387 -263.75700552 -0.00014786 0.00009294 0.21D-06 0.78D-07 438.61
|
|
5 1 1 1.23189054 -0.94148913 -263.75700079 0.00000473 -0.00001916 0.72D-08 0.16D-08 574.13
|
|
6 1 1 1.23189307 -0.94148990 -263.75700155 -0.00000077 0.00000209 0.26D-09 0.57D-10 710.06
|
|
7 1 1 1.23189294 -0.94148986 -263.75700151 0.00000004 -0.00000041 0.11D-10 0.19D-11 846.01
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23189294 -0.87192198 -263.68743363
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00442771 0.00197378
|
|
Space S -0.17203094 0.06594612
|
|
Space P -0.69546332 0.16397304
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.5%
|
|
S 7.6% 6.7%
|
|
P 0.0% 81.7% 0.2%
|
|
|
|
Initialization: 0.6%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 846.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00197378 gnorms= 0.06594612 gnormp= 0.16397304 gnorm= 1.23189294
|
|
ecorri= -0.00442771 ecorrs= -0.17203094 ecorrp= -0.69546332 ecorr= -0.94148986
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222022022222200 0.9222639
|
|
222222202/\22222/\0 -0.1503635
|
|
2222222020022222220 -0.1412906
|
|
2222222022222222000 -0.1311312
|
|
2222222022022222/\0 -0.1278659
|
|
222222202/\22222200 -0.0968013
|
|
22222220/\0222222/\ -0.0873444
|
|
22222220/2/22222\0\ 0.0758206
|
|
22222220/2\22222/0\ 0.0708523
|
|
22222220/2\22222/\0 0.0662381
|
|
2222222002022222220 -0.0618614
|
|
22222220200222222/\ 0.0605185
|
|
22222220/\022222220 -0.0593284
|
|
22222220/2\22222200 0.0591078
|
|
|
|
|
|
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 0.00197378 -0.00442771 0.93192796
|
|
Singles 0.06594612 -0.17203098 -0.37151353
|
|
Pairs 0.16397304 -0.69546335 -1.50190429
|
|
Total 1.23189294 -0.87192204 -0.94148986
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81551165
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.35161036
|
|
One electron energy -767.82019759
|
|
Two electron energy 295.79290300
|
|
Virial quotient -1.00153935
|
|
Correlation energy -0.94148986
|
|
!RSPT2 STATE 1.1 Energy -263.757001511824
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.71894136
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.36882697
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.600402162930
|
|
|
|
Correlation energy -0.96690115
|
|
!RSPT3 STATE 1.1 Energy -263.782412803927
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2961.39 500 700 610 900 950 970 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 20.41 500 610 700 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 * 12574.24 4068.18 4345.98 4096.40 12.99 50.55 0.02
|
|
REAL TIME * 12656.98 SEC
|
|
DISK USED * 9.71 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 731 conf 1314 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 151339 conf 878430 CSFs
|
|
N-2 el internal: 71200 conf 664665 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 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 3 1 3 )
|
|
Number of external orbitals: 343 ( 111 59 114 59 )
|
|
|
|
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: 19
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.59542472
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 878430
|
|
|
|
Number of internal configurations: 89729
|
|
Number of singly external configurations: 74361769
|
|
Number of doubly external configurations: 5382315
|
|
Total number of contracted configurations: 79833813
|
|
Total number of uncontracted configurations:10437548674
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.96D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50802823
|
|
Zeroth-order valence energy: -17.39474204
|
|
Zeroth-order total energy: -130.63247718
|
|
First-order energy: -131.96294754
|
|
|
|
Diagonal Coupling coefficients finished. Storage:51431183 words, CPU-Time: 3.42 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2447172 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 1.07821218 -0.02346365 -262.61888838 -0.02346365 -0.84240936 0.78D-01 0.15D+00 31.49
|
|
2 1 1 1.23371543 -0.93115130 -263.52657603 -0.90768765 -0.00263359 0.34D-03 0.21D-03 167.31
|
|
3 1 1 1.23983906 -0.93448499 -263.52990972 -0.00333369 -0.00099929 0.64D-05 0.83D-06 303.07
|
|
4 1 1 1.24013793 -0.93459062 -263.53001534 -0.00010563 -0.00005269 0.15D-06 0.20D-07 438.87
|
|
5 1 1 1.24016224 -0.93459827 -263.53002299 -0.00000765 -0.00001331 0.56D-08 0.41D-09 574.77
|
|
6 1 1 1.24016498 -0.93459909 -263.53002382 -0.00000082 -0.00000118 0.22D-09 0.18D-10 710.30
|
|
7 1 1 1.24016551 -0.93459925 -263.53002397 -0.00000015 -0.00000029 0.10D-10 0.63D-12 846.29
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.24016551 -0.86254960 -263.45797432
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00766588 0.00417189
|
|
Space S -0.20239116 0.08106696
|
|
Space P -0.65249255 0.15492665
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.4%
|
|
S 7.6% 6.7%
|
|
P 0.0% 81.7% 0.2%
|
|
|
|
Initialization: 0.6%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 846.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00417189 gnorms= 0.08106696 gnormp= 0.15492665 gnorm= 1.24016551
|
|
ecorri= -0.00766588 ecorrs= -0.20239116 ecorrp= -0.65249255 ecorr= -0.93459925
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/2202222\200 0.9197960
|
|
222222/\2/0222222\0 -0.1293296
|
|
2222222/2002222\220 -0.1271396
|
|
2222222/2/\2222\/\0 -0.1117119
|
|
2222222/2222222\000 -0.1071067
|
|
2222222/2202222\/\0 0.1002194
|
|
222222/\/20222222\0 0.0952812
|
|
2222222/2/\2222\200 0.0811688
|
|
2222222/2202222\020 -0.0738517
|
|
2222222//\02222\2/\ -0.0693848
|
|
2222222/2\/2222\/\0 0.0684887
|
|
222222/\2/02222220\ -0.0607273
|
|
2222222//2/2222\\0\ 0.0583569
|
|
2222222//2\2222\/0\ 0.0548293
|
|
2222222/2202222\0/\ -0.0546503
|
|
2222222/2202222/\\0 -0.0501599
|
|
2222222/2002222\2/\ 0.0500628
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00417189 -0.00766588 0.91798674
|
|
Singles 0.08106696 -0.20239112 -0.43859416
|
|
Pairs 0.15492665 -0.65249253 -1.41399183
|
|
Total 1.24016551 -0.86254953 -0.93459925
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.59542472
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.36026723
|
|
One electron energy -762.03765553
|
|
Two electron energy 290.23733847
|
|
Virial quotient -1.00445859
|
|
Correlation energy -0.93459925
|
|
!RSPT2 STATE 1.3 Energy -263.530023971843
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 1.10056162
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.79716540
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|
|
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!RSPT expec <1.3|H|1.3> -263.366412480526
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|
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Correlation energy -0.95615244
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!RSPT3 STATE 1.3 Energy -263.551577163207
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|
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2961.39 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
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|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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|
|
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PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 16643.91 4069.66 4068.18 4345.98 4096.40 12.99 50.55 0.02
|
|
REAL TIME * 16748.14 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.551577163207
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.55157716 -263.78241280 -263.55233515 -263.78286309 -262.59542472
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|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|