1310 lines
55 KiB
Plaintext
1310 lines
55 KiB
Plaintext
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Working directory : /state/partition1/1196233/molpro.6KfkDaDwAt/
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Global scratch directory : /state/partition1/1196233/molpro.6KfkDaDwAt/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196233/molpro.6KfkDaDwAt/
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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= 0.00 sec
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***,pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1B1 calculation
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memory,2000,m
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file,2,pyrid_sa2cas8_avtz_b1.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,10,3,8,3
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closed,9,0,7,0
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wf,42,1,0
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wf,42,2,0
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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,42,2,0}
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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,42,2,0}
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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(10,8)/aug-cc-pVTZ 1Ag,1B1 calculation
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64 bit serial version DATE: 24-Jan-22 TIME: 18:03:20
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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_sa2cas8_avtz_b1.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) = -1.72624047 -0.54364803
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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) = -262.81847355 -262.66085784
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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) = 12.00368548 12.00368548
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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 = -0.32562851
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 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 0.01
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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: 10.98 SEC, REAL TIME: 14.58 SEC
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SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.36 SEC, REAL TIME: 8.31 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 * 49.63 49.50 0.01
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REAL TIME * 57.96 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: 8 ( 1 3 1 3 )
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Number of external orbitals: 344 ( 112 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: 320 (788 determinants, 3136 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 280 (780 determinants, 3136 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: 2402 ( 16 closed/active, 1806 closed/virtual, 0 active/active, 580 active/virtual )
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Total number of variables: 3970
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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 13 41 0 -262.73966569 -262.73966569 -0.00000000 0.00002405 0.00000001 0.00000002 0.20E-07 6.74
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.58E-08)
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Final energy: -262.73966569
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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 0.99935
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2.1 2.00000 0.00000 3 1 s 1.00035
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3.1 2.00000 0.00000 1 1 s 1.00065
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4.1 2.00000 0.00000 3 2 s 0.37093 5 2 s 0.77189
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5.1 2.00000 0.00000 1 2 s 0.79301 3 2 s 0.32198 5 2 s -0.28736
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6.1 2.00000 0.00000 1 2 s -0.32339 1 1 py 0.25507 3 2 s 0.59041 5 1 py 0.49002
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7 1 s 0.38853
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7.1 2.00000 0.00000 1 1 pz 0.62679 3 1 pz -0.32844 3 1 py -0.33734 7 1 s -0.29511
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9 1 s -0.56133 9 3 s 0.25170
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8.1 2.00000 0.00000 1 1 py -0.53101 3 1 pz 0.45281 3 1 py -0.26809 5 1 py 0.53821
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7 1 s -0.31911
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9.1 2.00000 0.00000 1 1 py 0.69212 3 1 py -0.46919 5 1 py 0.25361 7 1 s -0.56466
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7 3 s 0.31292 9 1 s 0.43009
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10.1 1.00000 0.00000 5 2 s 0.34288 5 1 pz 0.71588 5 1 py 0.40161
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1.2 1.00000 0.00000 1 1 px 0.46027 3 1 px 0.46199 5 1 px 0.47719
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2.2 1.00000 0.00000 1 1 px 0.57309 5 1 px -0.64976
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3.2 1.00000 0.00000 1 1 px -0.52411 3 1 px 0.91175 5 1 px -0.48133
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1.3 2.00000 0.00000 5 1 s 0.99895
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2.3 2.00000 0.00000 3 1 s 1.00090
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3.3 2.00000 0.00000 1 1 s 1.00032
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4.3 2.00000 0.00000 3 2 s 0.66485 5 2 s 0.59334 7 3 s -0.40655 9 3 s 0.30153
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5.3 2.00000 0.00000 1 2 s -0.58682 1 1 py -0.28249 3 2 s -0.25779 3 1 pz 0.46765
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5 2 s 0.42287 9 1 s -0.33982
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6.3 2.00000 0.00000 1 2 s -0.34786 3 2 s 0.30056 3 4 s 0.32050 3 1 py 0.52305
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5 2 s -0.29058 7 1 s 0.69467 9 1 s -0.43057
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7.3 2.00000 0.00000 1 4 s -0.31590 1 5 s -0.26526 1 1 pz 0.61261 3 1 py -0.43401
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3 1 pz -0.33458 7 1 s -0.34047 9 1 s -0.63017 9 3 s 0.38220
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8.3 1.00000 0.00000 1 5 s 0.36293 3 5 s -0.36435 3 1 pz -0.38536 5 2 s 0.43985
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5 5 s 0.49844 5 1 pz 0.81128 9 3 s -0.35413
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1.4 1.00000 0.00000 1 1 px 0.31085 3 1 px 0.68246 5 1 px 0.46170
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2.4 1.00000 0.00000 1 1 px -0.61111 5 1 px 0.80269
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3.4 1.00000 0.00000 1 1 px 0.85402 3 1 px -0.75193 5 1 px 0.67731
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CI Coefficients of symmetry 1
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=============================
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2 220 2 200 0.92752783
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2 200 2 220 -0.16048243
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2 222 2 000 -0.13448731
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2 2ab 2 ba0 0.09996524
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2 2ba 2 ab0 0.09996524
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2 2ab 2 ab0 -0.07565461
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2 2ba 2 ba0 -0.07565461
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2 2ba 2 200 0.07435449
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2 2ab 2 200 -0.07435449
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2 ba0 2 2ab 0.06642102
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2 ab0 2 2ba 0.06642102
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2 a2b 2 b0a -0.06113513
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2 b2a 2 a0b -0.06113513
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Energy: -262.81847355
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CI Coefficients of symmetry 2
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=============================
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2 220 a 2b0 0.64115692
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2 220 b 2a0 -0.64115692
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b 2a0 2 220 -0.15569341
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a 2b0 2 220 0.15569341
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2 222 a 0b0 -0.07584854
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2 222 b 0a0 0.07584854
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2 2ba a 2b0 -0.06772586
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2 2ab b 2a0 -0.06772586
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2 220 a bab 0.06334298
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2 220 b aba 0.06334298
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a 22b 2 200 -0.05691428
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b 22a 2 200 0.05691428
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2 2ba a 20b 0.05526649
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2 2ab b 20a 0.05526649
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Energy: -262.66085784
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -262.818473549954
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Nuclear energy 208.27029309
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Kinetic energy 262.55065872
|
|
One electron energy -767.64138666
|
|
Two electron energy 296.55262003
|
|
Virial ratio 2.00102005
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.72624050
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.38737833
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -262.660857839565
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.45033380
|
|
One electron energy -767.56435709
|
|
Two electron energy 296.63320617
|
|
Virial ratio 2.00080215
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.54364804
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.38172497
|
|
|
|
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> -1.726240498493 au = -4.387378326161 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> -0.543648035220 au = -1.381724973354 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMX|1.2> -0.325628511741 au = -0.827610912871 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.61552 5 1 s 0.99935
|
|
2.1 2.00000 -11.27980 3 1 s 1.00035
|
|
3.1 2.00000 -11.24237 1 1 s 1.00065
|
|
4.1 2.00000 -1.34399 3 2 s 0.37093 5 2 s 0.77189
|
|
5.1 2.00000 -1.09511 1 2 s 0.79301 3 2 s 0.32198 5 2 s -0.28736
|
|
6.1 2.00000 -0.87672 1 2 s -0.32339 1 1 py 0.25507 3 2 s 0.59041 5 1 py 0.49002
|
|
7 1 s 0.38853
|
|
7.1 2.00000 -0.70168 1 1 pz 0.62679 3 1 pz -0.32844 3 1 py -0.33734 7 1 s -0.29511
|
|
9 1 s -0.56133 9 3 s 0.25170
|
|
8.1 2.00000 -0.68566 1 1 py -0.53101 3 1 pz 0.45281 3 1 py -0.26809 5 1 py 0.53821
|
|
7 1 s -0.31911
|
|
9.1 2.00000 -0.54464 1 1 py 0.69212 3 1 py -0.46919 5 1 py 0.25361 7 1 s -0.56466
|
|
7 3 s 0.31292 9 1 s 0.43009
|
|
10.1 1.95997 -0.53645 5 2 s 0.34288 5 1 pz 0.71588 5 1 py 0.40161
|
|
1.2 1.95111 -0.57852 1 1 px 0.28246 3 1 px 0.42072 5 1 px 0.64712
|
|
2.2 1.88835 -0.39250 1 1 px 0.68330 5 1 px -0.48414
|
|
3.2 0.11390 0.14162 1 1 px -0.51797 3 1 px 0.91657 5 1 px -0.47795
|
|
1.3 2.00000 -15.61472 5 1 s 0.99895
|
|
2.3 2.00000 -11.27982 3 1 s 1.00090
|
|
3.3 2.00000 -11.24108 1 1 s 1.00032
|
|
4.3 2.00000 -1.11485 3 2 s 0.66485 5 2 s 0.59334 7 3 s -0.40655 9 3 s 0.30153
|
|
5.3 2.00000 -0.88997 1 2 s -0.58682 1 1 py -0.28249 3 2 s -0.25779 3 1 pz 0.46765
|
|
5 2 s 0.42287 9 1 s -0.33982
|
|
6.3 2.00000 -0.65904 1 2 s -0.34786 3 2 s 0.30056 3 4 s 0.32050 3 1 py 0.52305
|
|
5 2 s -0.29058 7 1 s 0.69467 9 1 s -0.43057
|
|
7.3 2.00000 -0.58343 1 4 s -0.31590 1 5 s -0.26526 1 1 pz 0.61261 3 1 py -0.43401
|
|
3 1 pz -0.33458 7 1 s -0.34047 9 1 s -0.63017 9 3 s 0.38220
|
|
8.3 1.53663 -0.33539 1 5 s 0.36293 3 5 s -0.36435 3 1 pz -0.38536 5 2 s 0.43985
|
|
5 5 s 0.49844 5 1 pz 0.81128 9 3 s -0.35413
|
|
1.4 1.90719 -0.38554 1 1 px 0.29208 3 1 px 0.67550 5 1 px 0.48849
|
|
2.4 0.58711 0.01155 1 1 px -0.66020 5 1 px 0.75470
|
|
3.4 0.05573 0.36356 1 1 px 0.82356 3 1 px -0.76108 5 1 px 0.71276
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2 220 2 200 0.92421169
|
|
2 200 2 220 -0.14517182
|
|
2 222 2 000 -0.13448730
|
|
2 2ba 2 ab0 0.08860428
|
|
2 2ab 2 ba0 0.08860428
|
|
2 2ba 2 200 0.07208702
|
|
2 2ab 2 200 -0.07208702
|
|
2 2ab 2 ab0 -0.07001685
|
|
2 2ba 2 ba0 -0.07001685
|
|
2 220 2 ba0 0.06993566
|
|
2 220 2 ab0 -0.06993566
|
|
2 020 2 220 -0.05955517
|
|
2 b2a 2 a0b -0.05833461
|
|
2 a2b 2 b0a -0.05833461
|
|
2 ab0 2 2ba 0.05513974
|
|
2 ba0 2 2ab 0.05513974
|
|
|
|
Energy: -262.81847355
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2 220 a 2b0 0.64111744
|
|
2 220 b 2a0 -0.64111744
|
|
a 2b0 2 220 0.13698116
|
|
b 2a0 2 220 -0.13698116
|
|
2 2ba a 2b0 -0.07794576
|
|
2 2ab b 2a0 -0.07794576
|
|
a b20 2 220 -0.07526986
|
|
b a20 2 220 0.07526986
|
|
2 222 a 0b0 -0.07393701
|
|
2 222 b 0a0 0.07393701
|
|
2 220 a bab 0.06170676
|
|
2 220 b aba 0.06170676
|
|
a 22b 2 200 -0.05877584
|
|
b 22a 2 200 0.05877584
|
|
2 2ba a 20b 0.05807688
|
|
2 2ab b 20a 0.05807688
|
|
|
|
Energy: -262.66085784
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 * 61.65 12.02 49.50 0.01
|
|
REAL TIME * 70.99 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 224 conf 320 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35586 conf 148302 CSFs
|
|
N-2 el internal: 22187 conf 143486 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.67 sec, npass= 1 Memory used: 6.39 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81847355
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148302
|
|
|
|
Number of internal configurations: 12090
|
|
Number of singly external configurations: 12620970
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17481256
|
|
Total number of uncontracted configurations: 2247784914
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.52D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50719642
|
|
Zeroth-order valence energy: -21.50879909
|
|
Zeroth-order total energy: -134.74570243
|
|
First-order energy: -128.07277112
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.28 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06718201 -0.02015460 -262.83862815 -0.02015460 -0.87471029 0.67D-01 0.17D+00 9.53
|
|
2 1 1 1.23775881 -0.94683521 -263.76530876 -0.92668060 0.00083865 0.18D-03 0.17D-03 30.64
|
|
3 1 1 1.23746300 -0.94760910 -263.76608265 -0.00077390 -0.00068447 0.29D-05 0.41D-06 52.28
|
|
4 1 1 1.23754897 -0.94764116 -263.76611471 -0.00003206 0.00000979 0.36D-07 0.98D-08 74.11
|
|
5 1 1 1.23755002 -0.94764156 -263.76611511 -0.00000040 -0.00000537 0.84D-09 0.89D-10 96.52
|
|
6 1 1 1.23755050 -0.94764170 -263.76611525 -0.00000014 0.00000015 0.21D-10 0.25D-11 119.03
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23755050 -0.87637655 -263.69485010
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00412983 0.00187596
|
|
Space S -0.16614167 0.06656896
|
|
Space P -0.70610504 0.16910558
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 6.3% 4.8%
|
|
P 0.1% 79.8% 0.8%
|
|
|
|
Initialization: 5.9%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 119.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00187596 gnorms= 0.06656896 gnormp= 0.16910558 gnorm= 1.23755050
|
|
ecorri= -0.00412983 ecorrs= -0.16614167 ecorrp= -0.70610504 ecorr= -0.94764170
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9242117
|
|
22222222/\22222/\0 -0.1586214
|
|
222222220022222220 -0.1451721
|
|
222222222222222000 -0.1344871
|
|
22222222/\22222200 -0.1019467
|
|
222222222022222/\0 -0.0989032
|
|
2222222/\0222222/\ -0.0904522
|
|
2222222/2/22222\0\ 0.0763602
|
|
2222222/2\22222/0\ 0.0725825
|
|
2222222/2\22222/\0 0.0652012
|
|
2222222/\022222220 -0.0597926
|
|
222222202022222220 -0.0595550
|
|
2222222200222222/\ 0.0538178
|
|
|
|
|
|
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 0.00187596 -0.00412983 0.93871028
|
|
Singles 0.06656896 -0.16614162 -0.35930389
|
|
Pairs 0.16910558 -0.70610501 -1.52704809
|
|
Total 1.23755050 -0.87637646 -0.94764170
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81847355
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.10800620
|
|
One electron energy -767.22525983
|
|
Two electron energy 295.18885149
|
|
Virial quotient -1.00250129
|
|
Correlation energy -0.94764170
|
|
!RSPT2 STATE 1.1 Energy -263.766115246415
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.62255421
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.12385133
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.598449961388
|
|
|
|
Correlation energy -0.96526016
|
|
!RSPT3 STATE 1.1 Energy -263.783733713187
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 * 508.15 446.50 12.02 49.50 0.01
|
|
REAL TIME * 522.83 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: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33496 conf 144212 CSFs
|
|
N-2 el internal: 18195 conf 142474 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 3 )
|
|
Number of external orbitals: 344 ( 112 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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.66085784
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144212
|
|
|
|
Number of internal configurations: 11360
|
|
Number of singly external configurations: 12186664
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17046220
|
|
Total number of uncontracted configurations: 2233812426
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50719642
|
|
Zeroth-order valence energy: -20.88316725
|
|
Zeroth-order total energy: -134.12007059
|
|
First-order energy: -128.54078725
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.28 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.08509444 -0.02552833 -262.68638617 -0.02552833 -0.90055471 0.85D-01 0.17D+00 3.32
|
|
2 1 1 1.25943176 -0.98070146 -263.64155930 -0.95517312 0.00130274 0.33D-03 0.18D-03 24.71
|
|
3 1 1 1.25928328 -0.98174511 -263.64260295 -0.00104365 -0.00087157 0.58D-05 0.55D-06 45.73
|
|
4 1 1 1.25937956 -0.98178408 -263.64264192 -0.00003897 0.00001440 0.11D-06 0.17D-07 68.02
|
|
5 1 1 1.25938688 -0.98178645 -263.64264429 -0.00000237 -0.00000924 0.35D-08 0.21D-09 89.22
|
|
6 1 1 1.25938728 -0.98178657 -263.64264441 -0.00000012 0.00000027 0.12D-09 0.82D-11 110.90
|
|
7 1 1 1.25938749 -0.98178663 -263.64264447 -0.00000006 -0.00000017 0.48D-11 0.22D-12 134.20
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.25938749 -0.90397038 -263.56482822
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00609359 0.00414990
|
|
Space S -0.19198995 0.08421034
|
|
Space P -0.70588684 0.17102726
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 6.4% 5.0%
|
|
P 0.1% 84.9% 0.8%
|
|
|
|
Initialization: 0.5%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 134.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00414990 gnorms= 0.08421034 gnormp= 0.17102726 gnorm= 1.25938749
|
|
ecorri= -0.00609359 ecorrs= -0.19198995 ecorrp= -0.70588684 ecorr= -0.98178663
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222202222/2\0 0.9066770
|
|
222222/2\022222220 0.1937205
|
|
22222222/\2222/2\0 0.1068224
|
|
222222/\2022222220 -0.1064478
|
|
22222222222222/0\0 -0.1045623
|
|
22222222/\2222/\20 0.0899161
|
|
22222222/\2222/20\ -0.0884130
|
|
22222222202222/\/\ 0.0875480
|
|
22222222//2222\2\0 0.0849899
|
|
222222/22\22222200 -0.0831219
|
|
222222/\20222222/\ -0.0684242
|
|
22222222222222/\00 -0.0654442
|
|
22222222202222//\\ -0.0621197
|
|
2222222/2/2222\2\0 0.0584275
|
|
22222222022222/2\0 -0.0581368
|
|
222222/2/0222222\\ 0.0572564
|
|
2222222/2/2222/\\\ -0.0537397
|
|
222222/22\22222/\0 -0.0536185
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00414990 -0.00609359 0.96855034
|
|
Singles 0.08421034 -0.19198996 -0.41703395
|
|
Pairs 0.17102726 -0.70588684 -1.53330302
|
|
Total 1.25938749 -0.90397038 -0.98178663
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66085784
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.02705841
|
|
One electron energy -767.04010013
|
|
Two electron energy 295.12716257
|
|
Virial quotient -1.00234039
|
|
Correlation energy -0.98178663
|
|
!RSPT2 STATE 1.2 Energy -263.642644471365
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.63666340
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.61813098
|
|
|
|
!RSPT expec <1.2|H|1.2> -263.438056988239
|
|
|
|
Correlation energy -0.97879489
|
|
!RSPT3 STATE 1.2 Energy -263.639652730517
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 * 961.96 453.81 446.50 12.02 49.50 0.01
|
|
REAL TIME * 981.55 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 224 conf 320 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35586 conf 148302 CSFs
|
|
N-2 el internal: 22187 conf 143486 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 3 )
|
|
Number of external orbitals: 344 ( 112 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81847355
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148302
|
|
|
|
Number of internal configurations: 12090
|
|
Number of singly external configurations: 12620970
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17481256
|
|
Total number of uncontracted configurations: 2247784914
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.52D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50719642
|
|
Zeroth-order valence energy: -14.14148596
|
|
Zeroth-order total energy: -127.37838930
|
|
First-order energy: -135.44008425
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.36 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06268246 -0.01880474 -262.83727829 -0.01880474 -0.86873389 0.63D-01 0.17D+00 3.67
|
|
2 1 1 1.23243581 -0.93943464 -263.75790819 -0.92062990 0.00068796 0.14D-03 0.15D-03 28.22
|
|
3 1 1 1.23212104 -0.94013179 -263.75860534 -0.00069715 -0.00062359 0.20D-05 0.33D-06 52.99
|
|
4 1 1 1.23220296 -0.94016148 -263.75863503 -0.00002968 0.00000616 0.18D-07 0.72D-08 77.80
|
|
5 1 1 1.23220358 -0.94016172 -263.75863527 -0.00000024 -0.00000437 0.34D-09 0.52D-10 102.22
|
|
6 1 1 1.23220399 -0.94016184 -263.75863539 -0.00000012 0.00000007 0.58D-11 0.12D-11 126.74
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23220399 -0.87050064 -263.68897419
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00401580 0.00176081
|
|
Space S -0.16182497 0.06232693
|
|
Space P -0.70465988 0.16811625
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 6.1% 4.7%
|
|
P 0.2% 85.3% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 126.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00176081 gnorms= 0.06232693 gnormp= 0.16811625 gnorm= 1.23220399
|
|
ecorri= -0.00401580 ecorrs= -0.16182497 ecorrp= -0.70465988 ecorr= -0.94016184
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9242117
|
|
22222222/\22222/\0 -0.1586214
|
|
222222220022222220 -0.1451721
|
|
222222222222222000 -0.1344871
|
|
22222222/\22222200 -0.1019467
|
|
222222222022222/\0 -0.0989032
|
|
2222222/\0222222/\ -0.0904522
|
|
2222222/2/22222\0\ 0.0763602
|
|
2222222/2\22222/0\ 0.0725825
|
|
2222222/2\22222/\0 0.0652012
|
|
2222222/\022222220 -0.0597926
|
|
222222202022222220 -0.0595550
|
|
2222222200222222/\ 0.0538178
|
|
|
|
|
|
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 0.00176081 -0.00401579 0.93148747
|
|
Singles 0.06232693 -0.16182494 -0.34954976
|
|
Pairs 0.16811625 -0.70465985 -1.52209954
|
|
Total 1.23220399 -0.87050058 -0.94016184
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81847355
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.10684431
|
|
One electron energy -767.22843109
|
|
Two electron energy 295.19950262
|
|
Virial quotient -1.00247729
|
|
Correlation energy -0.94016184
|
|
!RSPT2 STATE 1.1 Energy -263.758635387410
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.63959697
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.16716685
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.601605708061
|
|
|
|
Correlation energy -0.96497855
|
|
!RSPT3 STATE 1.1 Energy -263.783452097543
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 * 1416.76 454.80 453.81 446.50 12.02 49.50 0.01
|
|
REAL TIME * 1440.80 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: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33496 conf 144212 CSFs
|
|
N-2 el internal: 18195 conf 142474 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 3 )
|
|
Number of external orbitals: 344 ( 112 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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.66085784
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144212
|
|
|
|
Number of internal configurations: 11360
|
|
Number of singly external configurations: 12186664
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17046220
|
|
Total number of uncontracted configurations: 2233812426
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50719642
|
|
Zeroth-order valence energy: -13.75166981
|
|
Zeroth-order total energy: -126.98857315
|
|
First-order energy: -135.67228469
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.30 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.07264582 -0.02179374 -262.68265158 -0.02179374 -0.88444919 0.73D-01 0.17D+00 3.57
|
|
2 1 1 1.24341200 -0.95954927 -263.62040711 -0.93775553 0.00104009 0.22D-03 0.15D-03 26.70
|
|
3 1 1 1.24303246 -0.96033435 -263.62119219 -0.00078508 -0.00071200 0.30D-05 0.36D-06 49.81
|
|
4 1 1 1.24312211 -0.96036787 -263.62122571 -0.00003352 0.00000778 0.35D-07 0.85D-08 70.99
|
|
5 1 1 1.24312467 -0.96036873 -263.62122657 -0.00000085 -0.00000593 0.76D-09 0.67D-10 92.74
|
|
6 1 1 1.24312511 -0.96036885 -263.62122669 -0.00000013 0.00000009 0.17D-10 0.18D-11 115.79
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24312511 -0.88743132 -263.54828916
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00538055 0.00303881
|
|
Space S -0.18085707 0.07207827
|
|
Space P -0.70119370 0.16800803
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.7%
|
|
S 6.3% 4.9%
|
|
P 0.1% 84.6% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 115.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00303881 gnorms= 0.07207827 gnormp= 0.16800803 gnorm= 1.24312511
|
|
ecorri= -0.00538055 ecorrs= -0.18085707 ecorrp= -0.70119370 ecorr= -0.96036885
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222202222/2\0 0.9066770
|
|
222222/2\022222220 0.1937205
|
|
22222222/\2222/2\0 0.1068224
|
|
222222/\2022222220 -0.1064478
|
|
22222222222222/0\0 -0.1045623
|
|
22222222/\2222/\20 0.0899161
|
|
22222222/\2222/20\ -0.0884130
|
|
22222222202222/\/\ 0.0875480
|
|
22222222//2222\2\0 0.0849899
|
|
222222/22\22222200 -0.0831219
|
|
222222/\20222222/\ -0.0684242
|
|
22222222222222/\00 -0.0654442
|
|
22222222202222//\\ -0.0621197
|
|
2222222/2/2222\2\0 0.0584275
|
|
22222222022222/2\0 -0.0581368
|
|
222222/2/0222222\\ 0.0572564
|
|
2222222/2/2222/\\\ -0.0537397
|
|
222222/22\22222/\0 -0.0536185
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00303881 -0.00538055 0.94872321
|
|
Singles 0.07207827 -0.18085700 -0.39144317
|
|
Pairs 0.16800803 -0.70119368 -1.51764889
|
|
Total 1.24312511 -0.88743123 -0.96036885
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66085784
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.02419594
|
|
One electron energy -767.07720740
|
|
Two electron energy 295.18568762
|
|
Virial quotient -1.00226987
|
|
Correlation energy -0.96036885
|
|
!RSPT2 STATE 1.2 Energy -263.621226694045
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.62101399
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.57835675
|
|
|
|
!RSPT expec <1.2|H|1.2> -263.447573687458
|
|
|
|
Correlation energy -0.97798620
|
|
!RSPT3 STATE 1.2 Energy -263.638844037307
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1854.54 437.78 454.80 453.81 446.50 12.02 49.50 0.01
|
|
REAL TIME * 1883.09 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.638844037307
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.63884404 -263.78345210 -263.63965273 -263.78373371 -262.66085784
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|